Publications

Aydin, Murat; Onur, Mustafa; Sisman, Altug

A new method for analysis of constant-temperature thermal response tests

Part of Geothermics, p. 1-8, 2019.

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Wani, Ishtiaq Hassan; Jafri, Syed Hassan Mujtaba; Wärnå, John; Hayat, Aqib et al.

A sub 20 nm metal-conjugated molecule junction acting as a nitrogen dioxide sensor

Part of Nanoscale, p. 6571-6575, 2019.

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Poonia, Ekta; Mishra, Prashant Kumar; Kiran, Vijay; Sangwan, Jasbir et al.

Aero-gel based CeO2 nanoparticles: synthesis, structural properties and detailed humidity sensing response

Part of Journal of Materials Chemistry C, p. 5477-5487, 2019.

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Levamaki, H.; Tian, L-Y; Vitos, Levente; Ropo, M.

An automated algorithm for reliable equation of state fitting of magnetic systems

Part of Computational materials science, p. 121-128, 2019.

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Albaalbaky, Ahmed; Kvashnin, Yaroslav; Patte, Renaud; Ledue, Denis

Analytical and numerical investigations of noncollinear magnetic ordering in the frustrated delafossite CuCrO2

Part of Physical Review B, 2019.

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Moberg, Simon

Artificial photosynthesis - 4-Aminobenzoic acids effect on charge transfer in a photo catalytic system

2019.

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Ebadi, Mahsa; Marchiori, Cleber; Mindemark, Jonas; Brandell, Daniel et al.

Assessing structure and stability of polymer/lithium-metal interfaces from first-principles calculations

Part of Journal of Materials Chemistry A, p. 8394-8404, 2019.

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Brumboiu, Iulia Emilia; Eriksson, Olle; Norman, Patrick

Atomic photoionization cross sections beyond the electric dipole approximation

Part of Journal of Chemical Physics, 2019.

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Tao, Quanzheng; Lu, Jun; Dahlqvist, Martin; Mockute, Aurelija et al.

Atomically Layered and Ordered Rare-Earth i-MAX Phases: A New Class of Magnetic Quaternary Compounds

Part of Chemistry of Materials, p. 2476-2485, 2019.

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Pasti, Igor A.; Fako, Edvin; Dobrota, Ana S.; Lopez, Nuria et al.

Atomically Thin Metal Films on Foreign Substrates: From Lattice Mismatch to Electrocatalytic Activity

Part of ACS Catalysis, p. 3467-3481, 2019.

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Qian, Zhao; Jiang, Guanzhong; Ren, Yingying; Nie, Xi et al.

Atomistic Modeling of Various Doped Mg2NiH4 as Conversion Electrode Materials for Lithium Storage

Part of Crystals, 2019.

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Bylin, Johan

Best practice of extracting magnetocaloric properties in magnetic simulations

2019.

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Chafai, A.; Essaoudi, I.; Ainane, Abdelmajid; Dujardin, F. et al.

Binding energy of an exciton in a GaN/AlN nanodot: Role of size and external electric field

Part of Physica. B, Condensed matter, p. 23-28, 2019.

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Ivanov, Sergey; Beran, Premysl; Bush, Alexandr A.; Sarkar, Tapati et al.

Cation ordering, ferrimagnetism and ferroelectric relaxor behavior in Pb(Fe1-xScx)(2/3)W1/3O3 solid solutions

Part of European Physical Journal B, 2019.

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Jana, Somnath; Panda, S. K.; Phuyal, Dibya; Pal, B. et al.

Charge disproportionate antiferromagnetism at the verge of the insulator-metal transition in doped LaFeO3

Part of Physical Review B, 2019.

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Klaa, Kaltoum; Labidi, Salima; Banerjee, Amitava; Chakraborty, Sudip et al.

Composition dependent tuning of electronic and magnetic properties in transition metal substituted Rock-salt MgO

Part of Journal of Magnetism and Magnetic Materials, p. 44-53, 2019.

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Shukla, Vivekanand

Computational Studies of 2D Materials: Application to Energy Storage and Electron Transport in Nanoscale Devices

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Bashir, Amna; Lew, Jia Haur; Shukla, Sudhanshu; Gupta, Disha et al.

Cu-doped nickel oxide interface layer with nanoscale thickness for efficient and highly stable printable carbon-based perovskite solar cell

Part of Solar Energy, p. 225-236, 2019.

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Nieves, P.; Arapan, S.; Maudes-Raedo, J.; Marticorena-Sanchez, R. et al.

Database of novel magnetic materials for high-performance permanent magnet development

Part of Computational materials science, p. 188-202, 2019.

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Negi, Devendra Singh; Datta, Ranjan; Rusz, Jan

Defect driven spin state transition and the existence of half-metallicity in CoO

Part of Journal of Physics, 2019.

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Watcharatharapong, Teeraphat; T-Thienprasert, Jiraroj; Chakraborty, Sudip; Ahuja, Rajeev

Defect formations and pH-dependent kinetics in krohnkite Na₂Fe (SO₄)₂·2H₂O based cathode for sodium-ion batteries: Resembling synthesis conditions through chemical potential landscape

Part of Nano Energy, p. 123-134, 2019.

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Watcharatharapong, Teeraphat

Defect Thermodynamics and Kinetics in Polyanionic Cathodes: A Theoretical Roadmap for Na-ion based Batteries and Hybrid Supercapacitors

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Tian, Li-Yun; Levamaki, Henrik; Eriksson, Olle; Kokko, Kalevi et al.

Density Functional Theory description of the order-disorder transformation in Fe-Ni

Part of Scientific Reports, 2019.

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Aydin, Alhun; Oikonomou, Thomas; Bagci, Gokhan Baris; Sisman, Altug

Discrete and Weyl density of states for photonic dispersion relation

Part of Physica Scripta, 2019.

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Benhouria, Y.; Essaoudi, I.; Ainane, Abdelmajid; Ahuja, Rajeev

Dynamic magneto-caloric effect of a C₇₀ fullerene: Dynamic Monte Carlo

Part of Physica. E, Low-Dimensional systems and nanostructures, p. 191-196, 2019.

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Benhouria, Y.; Khossossi, N.; Houmad, M.; Essaoudi, I. et al.

Dynamic magneto-caloric effect of a multilayer nanographene: Dynamic quantum Monte Carlo

Part of Physica. E, Low-Dimensional systems and nanostructures, p. 139-145, 2019.

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Kantian, Adrian

Dynamics of a Mobile Impurity in a Two Leg Bosonic Ladder

Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2019.

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Hammar, Henning

Dynamics of Magnetic Molecules under Electrical Control

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Molnar, David; Sun, Xun; Lu, Song; Li, Wei et al.

Effect of temperature on the stacking fault energy and deformation behaviour in 316L austenitic stainless steel

Part of Materials Science & Engineering, p. 490-497, 2019.

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Gultekin, Ahmet; Aydin, Murat; Sisman, Altug

Effects of arrangement geometry and number of boreholes on thermal interaction coefficient of multi-borehole heat exchangers

Part of Applied Energy, p. 163-170, 2019.

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Al-Zoubi, Noura; Schonecker, Stephan; Li, Xiaoqing; Li, Wei et al.

Elastic properties of 4d transition metal alloys: Values and trends

Part of Computational materials science, p. 273-280, 2019.

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Nilsson, Carolina

Elektrisk styrning av mekaniska vibrationer

2019.

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Akansel, Serkan; Kumar, Ankit; Venugopal, Vijayaharan A.; Esteban-Puyuelo, Raquel et al.

Enhanced Gilbert damping in Re-doped FeCo films: Combined experimental and theoretical study

Part of Physical Review B, 2019.

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Ramberg, Nicklas; Sjöqvist, Erik

Environment-assisted holonomic quantum maps

Part of Physical Review Letters, 2019.

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Huttmann, Felix; Rothenbach, Nico; Kraus, Stefan; Ollefs, Katharina et al.

Europium Cyclooctatetraene Nanowire Carpets: A Low-Dimensional, Organometallic, and Ferromagnetic Insulator

Part of Journal of Physical Chemistry Letters, p. 911-917, 2019.

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Molnar, David; Engberg, Goran; Li, Wei; Lu, Song et al.

Experimental study of the gamma-surface of austenitic stainless steels

Part of Acta Materialia, p. 34-43, 2019.

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Edin, Emil; Luo, Wei; Ahuja, Rajeev; Kaplan, Bartek et al.

First principles study of C diffusion in WC/W interfaces observed in WC/Co tools after Ti-alloy machining

Part of Computational materials science, p. 236-243, 2019.

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Li, Xiaojie; Schonecker, Stephan; Li, Xiaoqing; Hao, Shengzhi et al.

First-principles study of crystal-face specificity in surface properties of Fe-rich Fe-Cr alloys

Part of PHYSICAL REVIEW MATERIALS, 2019.

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Ren, Guo-dong; Dai, Cheng-ren; Mei, Wei; Sun, Jian et al.

Formation and temporal evolution of modulated structure in high Nb-containing lamellar gamma-TiAl alloy

Part of Acta Materialia, p. 215-227, 2019.

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Das, Tisita; Chakraborty, Sudip; Ahuja, Rajeev; Das, Gour P.

Functionalization and Defect-Driven Water Splitting Mechanism on a Quasi-Two-Dimensional TiO2 Hexagonal Nanosheet

Part of ACS APPLIED ENERGY MATERIALS, p. 5074 5074-5082 5082, 2019.

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Teixeira, Raphael L. R. C.; Kuzmanovski, Dushko; Black-Schaffer, Annica M.; da Silva, Luis G. G. V. Dias

Gap oscillations and Majorana bound states in magnetic chains on superconducting honeycomb lattices

Part of Physical Review B, 2019.

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Hellsvik, Johan; Thonig, Danny; Modin, Klas; Iusan, Diana et al.

General method for atomistic spin-lattice dynamics with first-principles accuracy

Part of Physical Review B, 2019.

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Xie, Ruiwen; Li, Wei; Lu, Song; Song, Yan et al.

Generalized stacking fault energy of carbon-alloyed paramagnetic gamma-Fe

Part of Journal of Physics, 2019.

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Bovornratanaraks, Thiti; Tsuppayakorn-aek, Prutthipong; Luo, Wei; Ahuja, Rajeev

Ground-state structure of semiconducting and superconducting phases in xenon carbides at high pressure

Part of Scientific Reports, 2019.

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Bouziani, I; Benhouria, Y.; Essaoudi, I; Ainane, A. et al.

Half metallic ferromagnetic behavior in (Ga, Cr)N and (Ga, Cr, V)N compounds for spintronic technologies: Ab initio and Monte Carlo methods

Part of Journal of Magnetism and Magnetic Materials, p. 220-225, 2019.

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Pakeetood, Patompob; Reunchan, Pakpoom; Boonchun, Adisak; Limpijumnong, Sukit et al.

Hybrid-Functional Study of Native Defects and W/Mo-Doped in Monoclinic-Bismuth Vanadate

Part of The Journal of Physical Chemistry C, p. 14508-14516, 2019.

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Pavliuk, Mariia V.; Alvarez, Sol Gutierrez; Hattori, Yocefu; Messing, Maria E. et al.

Hydrated Electron Generation by Excitation of Copper Localized Surface Plasmon Resonance

Part of Journal of Physical Chemistry Letters, p. 1743-1749, 2019.

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Mashkoori, Mahdi; Moghaddam, A. G.; Hajibabaee, M. H.; Black-Schaffer, Annica M. et al.

Impact of topology on the impurity effects in extended s-wave superconductors with spin-orbit coupling

Part of Physical Review B, 2019.

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de Castro Portugal, Pedro Vinicius

Implementing a One Qubit Holonomic Quantum Gate in aBosonic Environment

2019.

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Schrodi, Fabian; Aperis, Alex; Oppeneer, Peter M.

Increased performance of Matsubara space calculations: A case study within Eliashberg theory

Part of Physical Review B, 2019.

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Arapan, S.; Nieves, P.; Cuesta-Lopez, S.; Gusenbauer, M. et al.

Influence of antiphase boundary of the MnAl tau-phase on the energy product

Part of PHYSICAL REVIEW MATERIALS, 2019.

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Žguns, Pjotrs A.; Ruban, Andrei V.; Skorodumova, Natalia V.

Influence of composition and oxygen-vacancy ordering on lattice parameter and elastic moduli of Ce1-xGdxO2-x/2: A theoretical study

Part of Scripta Materialia, p. 126-130, 2019.

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Dong, Zhihua; Schonecker, Stephan; Chen, Dengfu; Li, Wei et al.

Influence of Mn content on the intrinsic energy barriers of paramagnetic FeMn alloys from longitudinal spin fluctuation theory

Part of International journal of plasticity, p. 123-139, 2019.

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Zeiger, Paul Michel

Influence of non-dipole trnasitions on the extraction of EMCD

2019.

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Ebadi, Mahsa; Nasser, Antoine; Carboni, Marco; Younesi, Reza et al.

Insights into the Li-Metal/Organic Carbonate Interfacial Chemistry by Combined First-Principles Theory and X-ray Photoelectron Spectroscopy

Part of The Journal of Physical Chemistry C, p. 347-355, 2019.

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Reddy, Indukuru Ramesh; Oppeneer, Peter M.; Tarafder, Kartick

Interfacial Spin Manipulation of Nickel-Quinonoid Complex Adsorbed on Co(001) Substrate

Part of MAGNETOCHEMISTRY, 2019.

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Schönhöbel, A. M.; Madugundo, R.; Vekilova, Olga Yu.; Eriksson, Olle et al.

Intrinsic magnetic properties of SmFe12-xVx alloys with reduced V-concentration

Part of Journal of Alloys and Compounds, p. 969-974, 2019.

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Anikina, Ekaterina; Banerjee, Amitava; Beskachko, Valery; Ahuja, Rajeev

Li-Functionalized Carbon Nanotubes for Hydrogen Storage: Importance of Size Effects

Part of ACS APPLIED NANO MATERIALS, p. 3021 3021-3030 3030, 2019.

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Brumboiu, Iulia Emilia; Haldar, Soumyajyoti; Lüder, Johann; Eriksson, Olle et al.

Ligand effects on the linear response Hubbard U: The case of transition metal phthalocyanines

Part of Journal of Physical Chemistry A, p. 3214-3222, 2019.

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de Amorim Lima, Nayane Maria; Camargo Avila, Harold Jose; Marchiori, Cleber; Sampaio, Samuel Gondim et al.

Light-Emitting Porphyrin Derivative Obtained from a Subproduct of the Cashew Nut Shell Liquid: A Promising Material for OLED Applications

Part of Materials, 2019.

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Bera, Suman; Ghosh, Dibyendu; Dutta, Anirban; Bhattacharyya, Sayan et al.

Limiting Heterovalent B-Site Doping in CsPbI3 Nanocrystals: Phase and Optical Stability

Part of ACS ENERGY LETTERS, p. 1364 1364-1369 1369, 2019.

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Cedervall, Johan; Andersson, Mikael Svante; Iusan, Diana; Delczeg-Czirjak, Erna Krisztina et al.

Magnetic and mechanical effects of Mn substitutions in AlFe₂B₂

Part of Journal of Magnetism and Magnetic Materials, p. 54-60, 2019.

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Frisk, Andreas; Ahlberg, Martina; Muscas, Giuseppe; George, Sebastian et al.

Magnetic and structural characterization of CoFeZr thin films grown by combinatorial sputtering

Part of Physical Review Materials, 2019.

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Cedervall, Johan; Andersson, Martin; Delczeg-Czirjak, Erna Krisztina; Iusan, Diana et al.

Magnetocaloric effect in Fe2P: Magnetic and phonon degrees of freedom

Part of Physical Review B, 2019.

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Willems, F.; Sharma, S.; Schmising, C. von Korff; Dewhurst, J. K. et al.

Magneto-Optical Functions at the 3p Resonances of Fe, Co, and Ni: Ab initio Description and Experiment

Part of Physical Review Letters, 2019.

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Alekhin, A.; Razdolski, I.; Berritta, Marco; Buerstel, D. et al.

Magneto-optical properties of Au upon the injection of hot spin-polarized electrons across Fe/Au(001) interfaces

Part of Journal of Physics, 2019.

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Persson, Jacob

Magnon-Phonon Coupling

2019.

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Mashkoori, Mahdi; Black-Schaffer, Annica M.

Majorana bound states in magnetic impurity chains: Effects of d-wave pairing

Part of Physical Review B, 2019.

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Watcharatharapong, Teeraphat; Chakraborty, Sudip; Ahuja, Rajeev

Mapping Sodium Intercalation Mechanism, Electrochemical Properties and Structural Evolution in Non-stoichiometric Alluaudite Na_2+2δFe_2-δ(SO₄)₃ Cathode Materials

Part of Journal of Materials Chemistry A, p. 17446-17455, 2019.

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Banerjee, Amitava

Materials Modelling for Energy Harvesting: From Conversion to Application through Storage

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Kontos, Sofia; Fang, Hailiang; Li, Jiheng; Delczeg-Czirjak, Erna Krisztina et al.

Measured and calculated properties of B-doped τ-phase MnAl: A rare earth free permanent magnet

Part of Journal of Magnetism and Magnetic Materials, p. 591 591-598 598, 2019.

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Maldonado, Pablo; Kvashnin, Yaroslav

Microscopic theory of ultrafast out-of-equilibrium magnon-phonon dynamics in insulators

Part of Physical Review B, 2019.

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Shukla, Vivekanand; Jena, Naresh K.; Naqvi, S. Rabab; Luo, Wei et al.

Modeling High-performing Batteries with Mxenes: The case of S-functionalized two- Dimensional Nitride Mxene Electrode

Part of Nano Energy, p. 877-885, 2019.

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Arruda, Lucas M.; Ali, Md. Ehesan; Bernien, Matthias; Nickel, Fabian et al.

Modifying the Magnetic Anisotropy of an Iron Porphyrin Molecule by an on-Surface Ring-Closure Reaction

Part of The Journal of Physical Chemistry C, p. 14547-14555, 2019.

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Bondarenko, Nina G.; Eriksson, Olle; Skorodumova, Natalia V.; Pereiro, Manuel

Multi-polaron solutions, nonlocal effects and internal modes in a nonlinear chain

Part of Journal of physics: Condensed matter, 2019.

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Zhang, Pan; Xia, Min; Zhuge, Fuwei; Zhou, Yue et al.

Nanochannel-Based Transport in an Interfacial Memristor Can Emulate the Analog Weight Modulation of Synapses

Part of Nano letters (Print), p. 4279-4286, 2019.

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Keller, Mark W.; Gerace, Katy S.; Arora, Monika; Delczeg-Czirjak, Erna Krisztina et al.

Near-unity spin Hall ratio in Ni_xCu_1-x alloys

Part of Physical Review B, 2019.

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Triola, Christopher; Black-Schaffer, Annica M.

Odd-frequency pairing in a superconductor coupled to two parallel nanowires

Part of Physical Review B, 2019.

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Damas, Giane; Miranda, Caetano; Sgarbi, Ricardo; Portela, James et al.

On the Mechanism of Carbon Dioxide Reduction on Sn-Based Electrodes: Insights into the Role of Oxide Surfaces

Part of Catalysts, 2019.

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Pudleiner, P.; Thunström, Patrik; Valli, A.; Kauch, A. et al.

Parquet approximation for molecules: Spectrum and optical conductivity of the Pariser-Parr-Pople model

Part of Physical Review B, 2019.

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Pal, Somnath; Jana, Somnath; Govinda, Sharada; Pal, Banabir et al.

Peculiar magnetic states in the double perovskite Nd2NiMnO6

Part of Physical Review B, 2019.

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Marchiori, Cleber F.N.; Brandell, Daniel; Araujo, Carlos Moyses

Predicting Structure and Electrochemistry of Dilithium Thiophene-2,5-Dicarboxylate Electrodes by Density Functional Theory and Evolutionary Algorithms

Part of The Journal of Physical Chemistry C, p. 4691-4700, 2019.

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Liu, Lei; Huang, Shuo; Vitos, Levente; Dong, Minjie et al.

Pressure-induced magnetovolume effect in CoCrFeAl high-entropy alloy

Part of Communications Physics, 2019.

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Abdel-Hafiez, Mahmoud; Thiyagarajan, R.; Majumdar, Arnab; Ahuja, Rajeev et al.

Pressure-induced reentrant transition in NbS3 phases: Combined Raman scattering and x-ray diffraction study

Part of Physical Review B, 2019.

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Negi, Devendra Singh; Spiegelberg, Jakob; Muto, Shunsuke; Thersleff, Thomas et al.

Proposal for Measuring Magnetism with Patterned Apertures in a Transmission Electron Microscope

Part of Physical Review Letters, 2019.

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Edstrom, Alexander; Lubk, Axel; Rusz, Jan

Quantum mechanical treatment of atomic-resolution differential phase contrast imaging of magnetic materials

Part of Physical Review B, 2019.

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Xie, Ruiwen; Lizarraga, Raquel; Linder, David; Hou, Ziyong et al.

Quantum mechanics basis of quality control in hard metals

Part of Acta Materialia, p. 1-8, 2019.

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Aydin, Alhun; Sisman, Altug

Quantum shape effects and novel thermodynamic behaviors at nanoscale

Part of Physics Letters A, p. 655-665, 2019.

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Chafai, A.; Essaoudi, I.; Ainane, A.; Dujardin, F. et al.

Role of a uniform magnetic field on the energy spectrum of a single donor in a core/shell spherical quantum dot

Part of Zhongguó wùli xuékan, p. 189-194, 2019.

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Metsanurk, Erki; Klintenberg, Mattias

Sampling-dependent systematic errors in effective harmonic models

Part of Physical Review B, 2019.

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Shirinyan, Albert A.; Kozin, Valerii K.; Hellsvik, Johan; Pereiro, Manuel et al.

Self-organizing maps as a method for detecting phase transitions and phase identification

Part of Physical Review B, 2019.

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Martins, Ernane de Freitas; Feliciano, Gustavo Troiano; Scheicher, Ralph H.; Rocha, Alexandre Reily

Simulating DNA Chip Design Using All-Electronic Graphene-Based Substrates

Part of Molecules, 2019.

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Löfgren, André

Simulations of the inuence of atomic vibrations on the magneticsignal observed in scattering of electron vortex beams on bcc ironcrystal

2019.

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Saak, Clara-Magdalena; Unger, Isaak; Brena, Barbara; Caleman, C et al.

Site-specific X-ray induced dynamics in liquid methanol

Part of Physical Chemistry, Chemical Physics - PCCP, p. 15478-15486, 2019.

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von Malottki, Stephan; Bessarab, Pavel F.; Haldar, Soumyajyoti; Delin, Anna et al.

Skyrmion lifetime in ultrathin films

Part of Physical Review B, 2019.

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Diklic, Natasa P.; Dobrota, Ana S.; Pasti, Igor A.; Mentus, Slavko, V et al.

Sodium storage via single epoxy group on graphene: The role of surface doping

Part of Electrochimica Acta, p. 523-528, 2019.

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Khan, Arshad; Liu, Mei; Usman, Rabia; He, Nongyue et al.

Solid emission color tuning of organic charge transfer cocrystals based on planar π-conjugated donors and TCNB

Part of Journal of Solid State Chemistry, p. 96-101, 2019.

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Hammar, Henning; Jaramillo, Juan David Vasquez; Fransson, Jonas

Spin-dependent heat signatures of single-molecule spin dynamics

Part of Physical Review B, 2019.

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Kartsev, Alexey; Feya, Oleg D.; Bondarenko, Nina; Kvashnin, Alexander G.

Stability and magnetism of FeN high-pressure phases

Part of Physical Chemistry, Chemical Physics - PCCP, p. 5262-5273, 2019.

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Alekseev, A. Yu; Chernykh, A. G.; Filonov, A. B.; Migas, D. B. et al.

Stability of 2D Alkaline-Earth Metal Silicides, Germanides and Stannides

Part of International Journal of Nanoscience, 2019.

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Khatibi, Zahra; Namiranian, Afshin; Parhizgar, Fariborz

Strain impacts on commensurate bilayer graphene superlattices: Distorted trigonal warping, emergence of bandgap and direct-indirect bandgap transition

Part of Diamond and related materials, p. 228-234, 2019.

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Huang, Shuo

The chemical ordering and elasticity in FeCoNiAl_1-xTi_x high-entropy alloys

Part of Scripta Materialia, p. 5-9, 2019.

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Alwan, Seif

The Effect of Fano Resonance on ExchangeInteraction in a DQD Junction with RashbaSpin-Orbit Coupling

2019.

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Samuelsson, Niclas

The Magnon-Phonon coupling from a microscopic perspective

2019.

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Behloul, M.; Benhouria, Y.; Ez-Zahraouy, H.; Essaoudi, I. et al.

Theoretical investigation of the electronic and magnetic properties of Zn (Fe, Co) Se: Ab initio calculations and Monte Carlo simulations

Part of Superlattices and Microstructures, p. 66-70, 2019.

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Zhao, Wenyue; Li, Wei; Li, Xiaoqing; Gong, Shengkai et al.

Thermo-mechanical properties of Ni-Mo solid solutions: A first-principles study

Part of Computational materials science, p. 140-148, 2019.

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Aydin, Alhun; Fransson, Jonas; sisman, Altug

Thermosize voltage induced in a ballistic graphene nanoribbon junction

Part of Journal of Applied Physics, 2019.

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aydin, alhun; Fransson, Jonas; sisman, altug

Thermosize voltage induced in a ballistic graphenenanoribbon junction

Part of Journal of Applied Physics, 2019.

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Das, Tisita; Chakraborty, Sudip; Ahuja, Rajeev; Das, Gour P.

TiS₂ Monolayer as an Emerging Ultrathin Bifunctional Catalyst: Influence of Defects and Functionalization

Part of ChemPhysChem, p. 608-617, 2019.

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Herper, Heike C.; Grünebohm, Anna

Tuning the Magnetic Anisotropy of NiPtMnGa by Substitution and Epitaxial Strain

Part of IEEE transactions on magnetics, 2019.

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Vekilova, Olga Yu.; Fayyazi, Bahar; Skokov, Konstantin P.; Gutfleisch, Oliver et al.

Tuning the magnetocrystalline anisotropy of Fe3Sn by alloying

Part of Physical Review B, 2019.

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Kumavat, Sandip R.; Sonvane, Yogesh; Singh, Deobrat; Gupta, Sanjeev K.

Two-Dimensional CH3NH3PbI3 with High Efficiency and Superior Carrier Mobility: A Theoretical Study

Part of The Journal of Physical Chemistry C, p. 5231-5239, 2019.

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Langmann, Edwin; Triola, Christopher; Balatsky, Alexander V.

Ubiquity of Superconducting Domes in the Bardeen-Cooper-Schrieffer Theory with Finite-Range Potentials

Part of Physical Review Letters, 2019.

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Shi, Xun; You, Wenjing; Zhang, Yingchao; Tao, Zhensheng et al.

Ultrafast electron calorimetry uncovers a new long-lived metastable state in 1T-TaSe₂ mediated by mode-selective electron-phonon coupling

Part of Science Advances, 2019.

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Khoshlahni, Rohollah; Qaiumzadeh, Alireza; Bergman, Anders; Brataas, Arne

Ultrafast generation and dynamics of isolated skyrmions in antiferromagnetic insulators

Part of Physical Review B, 2019.

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Lattemann, Martina; Xie, Ruiwen; Lizarraga, Raquel; Vitos, Levente et al.

Understanding Quality Control of Hard Metals in Industry - A Quantum Mechanics Approach

Part of ADVANCED THEORY AND SIMULATIONS, 2019.

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Kantian, Adrian

Understanding repulsively mediated superconductivity of correlated electrons via massively parallel density matrix renormalization group

Part of Physical Review B Condensed Matter, 2019.

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Zhou, Yu; Pondick, Joshua, V; Silva, Jose Luis; Woods, John M. et al.

Unveiling the Interfacial Effects for Enhanced Hydrogen Evolution Reaction on MoS2/WTe2 Hybrid Structures

Part of Small, 2019.

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Wärnå, John

Water Splitting Mechanism on 2D Catalytic Materials: DFT based Theoretical Investigations

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Pious, Johnpaul K.; Katre, Ankita; Muthu, Chinnadurai; Chakraborty, Sudip et al.

Zero-Dimensional Lead-Free Hybrid Perovskite-like Material with a Quantum-Well Structure

Part of Chemistry of Materials, p. 1941-1945, 2019.

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Cheng, Kai; Guo, Yu; Han, Nannan; Jiang, Xue et al.

2D lateral heterostructures of group-III monochalcogenide: Potential photovoltaic applications

Part of Applied Physics Letters, 2018.

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Sahoo, Laxminarayan; Kundu, Soumya; Singhamahapatra, Anadi; Jena, Naresh K. et al.

5-Benzoyl triazole as new structural dimension in glycoconjugates

Part of Carbohydrate Research, p. 23-30, 2018.

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Minakshi, M.; Watcharatharapong, Teeraphat; Chakraborty, Sudip; Ahuja, Rajeev

A combined theoretical and experimental approach of a new ternary metal oxide in molybdate composite for hybrid energy storage capacitors

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Koumpouras, Konstantinos; Yudin, Dmitry; Adelmann, Christoph; Bergman, Anders et al.

A majority gate with chiral magnetic solitons

Part of Journal of Physics, 2018.

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Gavrilov, Nemanja; Momcilovic, Milan; Dobrota, Ana S.; Stankovic, Dalibor M. et al.

A study of ordered mesoporous carbon doped with Co and Ni as a catalyst of oxygen reduction reaction in both alkaline and acidic media

Part of Surface & Coatings Technology, p. 511-521, 2018.

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Bouhou, Samira; El Hamri, Mariam; Essaoudi, Ismail; Ainane, Abdelmajid et al.

A Theoretical Study of Hysteresis Behaviors of 2D Mixed Spin-(1/2,1)Ising Nanopaticles

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Lu, Song; Ågren, John; Vitos, Levente

Ab initio study of energetics and structures of heterophase interfaces: From coherent to semicoherent interfaces

Part of Acta Materialia, p. 20-30, 2018.

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Long, Debing; Li, Mingkai; Meng, Dongxue; He, Yunbin et al.

Accounting for the thermo-stability of PdHx (x=1-3) by density functional theory

Part of International journal of hydrogen energy, p. 18372-18381, 2018.

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Singh, Deobrat; Gupta, Sanjeev K.; Sonvane, Yogesh; Hussain, Tanveer et al.

Achieving ultrahigh carrier mobilities and opening the band gap in two-dimensional Si2BN

Part of Physical Chemistry, Chemical Physics - PCCP, p. 21716-21723, 2018.

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Feliciano, Gustavo T.; Sanz-Navarro, Carlos; Coutinho-Neto, Mauricio Domingues; Ordejon, Pablo et al.

Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach

Part of Journal of Physical Chemistry B, p. 485-492, 2018.

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Nowakowska, Sylwia; Mazzola, Federico; Alberti, Mariza N.; Song, Fei et al.

Adsorbate-Induced Modification of the Confining Barriers in a Quantum Box Array

Part of ACS Nano, p. 768-778, 2018.

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Hussain, Tanveer; Vovusha, Hakkim; Kaewmaraya, Thanayut; Amornkitbamrung, Vittaya et al.

Adsorption characteristics of DNA nucleobases, aromatic amino acids and heterocyclic molecules on silicene and germanene monolayers

Part of Sensors and actuators. B, Chemical, p. 2713-2720, 2018.

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Bekaert, J.; Aperis, Alex; Partoens, B.; Oppeneer, Peter M. et al.

Advanced first-principles theory of superconductivity including both lattice vibrations and spin fluctuations: The case of FeB₄

Part of Physical Review B, 2018.

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Lizarraga, Raquel; Holmstrom, Erik; Vitos, Levente

Alloying effect of tungsten on the structural and magnetic properties of CoCrFeNiW high entropy alloys

Part of PHYSICAL REVIEW MATERIALS, 2018.

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Das, Suman; Swain, Diptikanta; Araujo, Rafael Barros Neves de; Shi, Songxin et al.

Alloying in an Intercalation Host: Metal Titanium Niobates as Anodes for Rechargeable Alkali-Ion Batteries

Part of Chemistry - An Asian Journal, p. 299-310, 2018.

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Thunström, Patrik; Gunnarsson, O.; Ciuchi, Sergio; Rohringer, G.

Analytical investigation of singularities in two-particle irreducible vertex functions of the Hubbard atom

Part of Physical Review B, 2018.

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Cayao, Jorge; Black-Schaffer, Annica M.; Prada, Elsa; Aguado, Ramon

Andreev spectrum and supercurrents in nanowire-based SNS junctions containing Majorana bound states

Part of Beilstein Journal of Nanotechnology, p. 1339-1357, 2018.

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Pervishko, Anastasiia A.; Baglai, Mikhail I.; Eriksson, Olle; Yudin, Dmitry

Another view on Gilbert damping in two-dimensional ferromagnets

Part of Scientific Reports, 2018.

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Yang, Zhi-biao; Sun, Jian; Lu, Song; Vitos, Levente

Assessing elastic property and solid-solution strengthening of binary Ni-Co, Ni-Cr, and ternary Ni-Co-Cr alloys from first-principles theory

Part of Journal of Materials Research, p. 2763-2774, 2018.

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Pasti, Igor A.; Jovanovic, Aleksandar; Dobrota, Ana S.; Mentus, Slavko V. et al.

Atomic adsorption on graphene with a single vacancy: systematic DFT study through the periodic table of elements

Part of Physical Chemistry, Chemical Physics - PCCP, p. 858-865, 2018.

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Pasti, Igor A.; Jovanovic, Aleksandar; Dobrota, Ana S.; Mentus, Slavko V. et al.

Atomic adsorption on pristine graphene along the Periodic Table of Elements - From PBE to non-local functionals

Part of Applied Surface Science, p. 433-440, 2018.

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Wang, Zechao; Tavabi, Amir H.; Jin, Lei; Rusz, Jan et al.

Atomic scale imaging of magnetic circular dichroism by achromatic electron microscopy

Part of Nature Materials, p. 221-225, 2018.

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Reid, A. H.; Shen, X.; Maldonado, Pablo; Chase, T. et al.

Beyond a phenomenological description of magnetostriction

Part of Nature Communications, 2018.

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Vovusha, Hakkim; Banerjee, Debapriya; Yadav, Manoj Kumar; Perrozzi, Francesco et al.

Binding Characteristics of Anticancer Drug Doxorubicin with Two-Dimensional Graphene and Graphene Oxide: Insights from Density Functional Theory Calculations and Fluorescence Spectroscopy

Part of The Journal of Physical Chemistry C, p. 21031-21038, 2018.

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Spiegelberg, Jakob; Song, Dongsheng; Dunin-Borkowski, Rafal; Zhu, Jing et al.

Blind identification of magnetic signals in electron magnetic chiral dichroism using independent component analysis

Part of Ultramicroscopy, p. 129-135, 2018.

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Shukla, Vivekanand; Araujo, Rafael Barros Neves de; Jena, Naresh K.; Ahuja, Rajeev

Borophene's tryst with stability: exploring 2D hydrogen boride as an electrode for rechargeable batteries

Part of Physical Chemistry, Chemical Physics - PCCP, p. 22008-22016, 2018.

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Muscas, Giuseppe; Brucas, Rimantas; Jönsson, Petra E.

Bringing nanomagnetism to the mesoscale with artificial amorphous structures

Part of Physical Review B, 2018.

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Smazna, Daria; Rodrigues, Joana; Shree, Sindu; Postica, Vasile et al.

Buckminsterfullerene hybridized zinc oxide tetrapods: defects and charge transfer induced optical and electrical response

Part of Nanoscale, p. 10050-10062, 2018.

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Firat, Coskun; Sisman, Altug; Aydin, Alhun

Characterization of density oscillations in confined and degenerate Fermi gases

Part of Modern physics letters B, 2018.

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Kou, R. H.; Gao, J.; Ren, Y.; Sanyal, Biplab et al.

Charge transfer-tuned magnetism in Nd-substituted Gd₅Si₄

Part of AIP Advances, 2018.

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Li, Jibiao; He, Xin; Peng, Cheng; Ahuja, Rajeev

Chemical Bonding of Unique CO on Fe(100)

Part of The Journal of Physical Chemistry C, p. 9062-9074, 2018.

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Shalaby, Mostafa; Donges, Andreas; Carva, Karel; Allenspach, Rolf et al.

Coherent and incoherent ultrafast magnetization dynamics in 3d ferromagnets driven by extreme terahertz fields

Part of Physical Review B, 2018.

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Haldar, Soumyajyoti; Bhandary, Sumanta; Vovusha, Hakkim; Sanyal, Biplab

Comparative study of electronic and magnetic properties of iron and cobalt phthalocyanine molecules physisorbed on two-dimensional MoS2 and graphene

Part of Physical Review B, 2018.

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Žguns, Pjotrs A.

Configurational Thermodynamics of the CeO₂-Gd₂O₃ System: A Combined DFT, Cluster Expansion and Monte Carlo Approach to Bulk and Interfaces

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Vovusha, Hakkim; Amorim, Rodrigo G.; Scheicher, Ralph H.; Sanyal, Biplab

Controlling the orientation of nucleobases by dipole moment interaction with graphene/h-BN interfaces

Part of RSC Advances, p. 6527-6531, 2018.

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Huang, Shuo; Vida, Ádám; Heczel, Anita; Holmström, Erik et al.

Correction to: Thermal Expansion, Elastic and Magnetic Properties of FeCoNiCu-Based High-Entropy Alloys Using First-Principle Theory

Part of JOM, p. 1037-1037, 2018.

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Östlin, A.; Vitos, Levente; Chioncel, L.

Correlated electronic structure with uncorrelated disorder

Part of Physical Review B, 2018.

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Poluektov, Mikhail; Eriksson, Olle; Kreiss, Gunilla

Coupling atomistic and continuum modelling of magnetism

Part of Computer Methods in Applied Mechanics and Engineering, p. 219-253, 2018.

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Tengdin, Phoebe; You, Wenjing; Chen, Cong; Shi, Xun et al.

Critical behavior within 20 fs drives the out-of-equilibrium laser-induced magnetic phase transition in nickel

Part of Science Advances, 2018.

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Huang, He; Li, Xiaoqing; Dong, Zhihua; Li, Wei et al.

Critical stress for twinning nucleation in CrCoNi-based medium and high entropy alloys

Part of Acta Materialia, p. 388-396, 2018.

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Chakraborty, Sudip; Banerjee, Amitava; Watcharatharapong, Teeraphat; Araujo, Rafael Barros et al.

Current computational trends in polyanionic cathode materials for Li and Na batteries

Part of Journal of Physics, 2018.

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Krishnamurthy, Shrreya; Kour, Prachi; Katre, Ankita; Gosavi, Suresh et al.

Cystamine-configured lead halide based 2D hybrid molecular crystal: synthesis and photoluminescence systematics

Part of APL MATERIALS, 2018.

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Hussain, Tanveer; Kaewmaraya, Thanayut; Chakraborty, Sudip; Vovusha, Hakkim et al.

Defected and Functionalized Germanene-based Nanosensors under Sulfur Comprising Gas Exposure

Part of ACS SENSORS, p. 867 867-874 874, 2018.

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Molnar, David; Engberg, Goran; Li, Wei; Vitos, Levente

Deformation Properties of Austenitic Stainless Steels with Different Stacking Fault Energies

Part of THERMEC 2018, p. 190-197, 2018.

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Råsander, Mikael; Hugosson, Håkan W.; Delin, Anna

Density functional study of carbon vacancies in titanium carbide

Part of Journal of Physics, 2018.

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Samanta, Sudipta; Raghunathan, Devanathan; Mukherjee, Sanchita; Sanyal, Biplab

Dependence of homo-lumo gap of DNA base pair steps on twist angle: A density fuctional approach

Part of Journal of biological systems, p. 23-40, 2018.

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Zusin, Dmitriy; Tengdin, Phoebe M.; Gopalakrishnan, Maithreyi; Gentry, Christian et al.

Direct measurement of the static and transient magneto-optical permittivity of cobalt across the entire M-edge in reflection geometry by use of polarization scanning

Part of Physical Review B, 2018.

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Hosen, M. Mofazzel; Dhakal, Gyanendra; Dimitri, Klauss; Maldonado, Pablo et al.

Discovery of topological nodal-line fermionic phase in a magnetic material GdSbTe

Part of Scientific Reports, 2018.

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Maehrlein, Sebastian F.; Radu, Ilie; Maldonado, Pablo; Paarmann, Alexander et al.

Dissecting spin-phonon equilibration in ferrimagnetic insulators by ultrafast lattice excitation

Part of Science Advances, 2018.

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Hosen, M. Mofazzel; Dimitri, Klauss; Nandy, Ashis K.; Aperis, Alex et al.

Distinct multiple fermionic states in a single topological metal

Part of Nature Communications, 2018.

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Noguere, G.; Maldonado, Pablo; De Saint Jean, C.

Doppler broadening of neutron-induced resonances using ab initio phonon spectrum

Part of The European Physical Journal Plus, 2018.

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Kantian, Adrian; Langer, Stephan; Daley, Andrew J.

Dynamical Disentangling and Cooling of Atoms in Bilayer Optical Lattices

Part of Physical Review Letters, 2018.

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Hammar, Henning; Fransson, Jonas

Dynamical exchange and phase induced switching of a localized molecular spin

Part of Physical Review B, 2018.

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Butorin, Sergei; Kvashnina, K. O.; Klintenberg, Mattias; Kavcic, M. et al.

Effect of Ag Doping on Electronic Structure of Cluster Compounds Ag_xMo₉Se₁₁ (x = 3.4, 3.9)

Part of ACS APPLIED ENERGY MATERIALS, p. 4032 4032-4039 4039, 2018.

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Ouyang, Tianhong; Qian, Zhao; Hao, Xiaopeng; Ahuja, Rajeev et al.

Effect of defects on adsorption characteristics of AlN monolayer towards SO2 and NO2: Ab initio exposure

Part of Applied Surface Science, p. 615-622, 2018.

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Manotum, R.; Klinkla, R.; Pinsook, U.; Kotmool, K. et al.

Effect of pressure on the structure stability, electronic structure and band gap engineering in Zn₁₆O₁S₁₅

Part of COMPUTATIONAL CONDENSED MATTER, 2018.

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Albaalbaky, Ahmed; Kvashnin, Yaroslav; Patte, Renaud; Fresard, Raymond et al.

Effects of Ga doping on magnetic and ferroelectric properties of multiferroic delafossite CuCrO2: Ab initio and Monte Carlo approaches

Part of Physical Review B, 2018.

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Panigrahi, Puspamitra; Dhinakaran, Ashok Kumar; Sekar, Yuvaraj; Ahuja, Rajeev et al.

Efficient Adsorption Characteristics of Pristine and Silver-Doped Graphene Oxide Towards Contaminants: A Potential Membrane Material for Water Purification?

Part of ChemPhysChem, p. 2250-2257, 2018.

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Zhang, Hualei; Sun, Xun; Lu, Song; Dong, Zhihua et al.

Elastic properties of AlxCrMnFeCoNi (0 <= x <= 5) high-entropy alloys from ab initio theory

Part of Acta Materialia, p. 12-22, 2018.

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Huang, Shuo; Tian, Fuyang; Vitos, Levente

Elasticity of high-entropy alloys from ab initio theory

Part of Journal of Materials Research, p. 2938-2953, 2018.

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Srivastava, Anurag; Khan, Md. Shahzad; Ahuja, Rajeev

Electron transport in NH3/NO2 sensed buckled antimonene

Part of Solid State Communications, p. 1-7, 2018.

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Benatto, L.; Marchiori, Cleber; da Luz, M. G. E.; Koehler, M.

Electronic and structural properties of fluorene-thiophene copolymers as function of the composition ratio between the moieties: a theoretical study

Part of Physical Chemistry, Chemical Physics - PCCP, p. 20447-20458, 2018.

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Cardias Alves de Almeida, Ramon

Electronic structure and exchange interactions from ab initio theory: New perspectives and implementations

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Keshavarz, Samara; Schött, Johan; Millis, Andrew J.; Kvashnin, Yaroslav

Electronic structure, magnetism, and exchange integrals in transition-metal oxides: Role of the spin polarization of the functional in DFT+U calculations

Part of Physical Review B, 2018.

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Jaramillo, Juan David Vasquez; Hammar, Henning; Fransson, Jonas

Electronically Mediated Magnetic Anisotropy in Vibrating Magnetic Molecules

Part of ACS Omega, p. 6546 6546-6553 6553, 2018.

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Nemsak, Slavomir; Gehlmann, Mathias; Kuo, Cheng-Tai; Lin, Shih-Chieh et al.

Element- and momentum-resolved electronic structure of the dilute magnetic semiconductor manganese doped gallium arsenide

Part of Nature Communications, 2018.

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Gang, Seung-gi; Adam, Roman; Plötzing, Moritz; von Witzleben, Moritz et al.

Element-selective investigation of femtosecond spin dynamics in NiPd magnetic alloys using extreme ultraviolet radiation

Part of Physical Review B, 2018.

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Panigrahi, P.; Naqvi, S. Rabab; Hankel, M.; Ahuja, Rajeev et al.

Enriching the hydrogen storage capacity of carbon nanotube doped with polylithiated molecules

Part of Applied Surface Science, p. 467-473, 2018.

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Azimi Mousolou, Vahid; Sjöqvist, Erik

Entangling power of holonomic gates in atom-based systems

Part of Journal of Physics A, 2018.

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Jiang, Guanzhong; Qian, Zhao; Bououdina, Mohamed; Ahuja, Rajeev et al.

Exploring pristine and Li-doped Mg2NiH4 compounds with potential lithium-storage properties: Ab initio insight

Part of Journal of Alloys and Compounds, p. 140-146, 2018.

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Behloul, M.; Benhouria, Y.; Essaoudi, I.; Ainane, Abdelmajid et al.

Ferromagnetism induced by Cr, V single and double impurities doped BN from Ab-initio and Monte Carlo study

Part of COMPUTATIONAL CONDENSED MATTER, 2018.

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Cayao, Jorge; Black-Schaffer, Annica M.

Finite length effect on supercurrents between trivial and topological superconductors

Part of The European Physical Journal Special Topics, p. 1387-1396, 2018.

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Klarbring, Johan; Skorodumova, Natalia V.; Simak, Sergei I.

Finite-temperature lattice dynamics and superionic transition in ceria from first principles

Part of Physical Review B, 2018.

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Liu, Yuhang

First Principle Study of Multiferroic Bismuth Ferrite

2018.

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Westholm, Jacob

First principles calculations of 2D materials

2018.

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Belghit, R.; Belkhir, H.; Heciri, D.; Bououdina, M. et al.

First principles study of structural, mechanical and electronic properties of the ternary alkali metal oxides KNaO and RbNaO

Part of Chemical Physics Letters, p. 684-693, 2018.

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Liu, Peng-Fei; Bo, Tao; Xu, Juping; Yin, Wen et al.

First-principles calculations of the ultralow thermal conductivity in two-dimensional group-IV selenides

Part of Physical Review B, 2018.

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Ouyang, Tianhong; Qian, Zhao; Ahuja, Rajeev; Liu, Xiangfa

First-principles investigation of CO adsorption on pristine, C-doped and N-vacancy defected hexagonal AlN nanosheets

Part of Applied Surface Science, p. 196-201, 2018.

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Li, Xiaoqing; Irving, Douglas L.; Vitos, Levente

First-principles investigation of the micromechanical properties of fcc-hcp polymorphic high-entropy alloys

Part of Scientific Reports, 2018.

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Suzuki, Michi-To; Ikeda, Hiroaki; Oppeneer, Peter M.

First-principles Theory of Magnetic Multipoles in Condensed Matter Systems

Part of Journal of the Physical Society of Japan, 2018.

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Balatsky, Alexander V.; Brena, Barbara; Herper, Heike C.; Sanyal, Biplab

Functional Dirac Materials: Status and Perspectives

Part of Physica Status Solidi. Rapid Research Letters, 2018.

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Mondal, Ritwik; Berritta, Marco; Oppeneer, Peter M.

Generalisation of Gilbert damping and magnetic inertia parameter as a series of higher-order relativistic terms

Part of Journal of Physics, 2018.

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Mertins, H. -Ch.; Jansing, C.; Krivenkov, M.; Varykhalov, A. et al.

Giant magneto-optical Faraday effect of graphene on Co in the soft x-ray range

Part of Physical Review B, 2018.

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Levamaki, Henrik; Tian, Liyun; Kokko, Kalevi; Vitos, Levente

Gradient-level and nonlocal density functional descriptions of Cu-Au intermetallic compounds

Part of European Physical Journal B, 2018.

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Hussain, T.; Vovusha, H.; Kaewmaraya, T.; Karton, A. et al.

Graphitic carbon nitride nano sheets functionalized with selected transition metal dopants: an efficient way to store CO2

Part of Nanotechnology, 2018.

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Di Marco, Igor; Held, Andreas; Keshavarz, Samara; Kvashnin, Yaroslav O et al.

Half-metallicity and magnetism in the Co2MnAl/CoMnVAl heterostructure

Part of Physical Review B, 2018.

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Yadav, Ravi; Pereiro, Manuel; Bogdanov, Nikolay A.; Nishimoto, Satoshi et al.

Heavy-mass magnetic modes in pyrochlore iridates due to dominant Dzyaloshinskii-Moriya interaction

Part of PHYSICAL REVIEW MATERIALS, 2018.

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Liu, Peng-Fei; Bo, Tao; Liu, Zhifeng; Eriksson, Olle et al.

Hexagonal M2C3 (M = As, Sb, and Bi) monolayers: new functional materials with desirable band gaps and ultrahigh carrier mobility

Part of Journal of Materials Chemistry C, p. 12689-12697, 2018.

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Bo, Tao; Liu, Peng-Fei; Xu, Juping; Zhang, Junrong et al.

Hexagonal Ti2B2 monolayer: a promising anode material offering high rate capability for Li-ion and Na-ion batteries

Part of Physical Chemistry, Chemical Physics - PCCP, p. 22168-22178, 2018.

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Holmstrom, Erik; Lizarraga, Raquel; Linder, David; Salmasi, Armin et al.

High entropy alloys: Substituting for cobalt in cutting edge technology

Part of APPLIED MATERIALS TODAY, p. 322 322-329 329, 2018.

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Avila, Harold C.; Serrano, Pablo; Barreto, Arthur R. J.; Ahmed, Zubair et al.

High hole-mobility of rrP3HT in organic field-effect transistors using low-polarity polyurethane gate dielectric

Part of Organic electronics, p. 33-37, 2018.

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Farronato, Mattia; Lüder, Johann; Longo, Danilo; Cruguel, Herve et al.

High Tolerance of Double-Decker Phthalocyanine toward Molecular Oxygen

Part of The Journal of Physical Chemistry C, p. 20244-20251, 2018.

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Fan, Xuge; Elgammal, Karim; Smith, Anderson D.; Ostling, Mikael et al.

Humidity and CO2 gas sensing properties of double-layer graphene

Part of Carbon, p. 576-587, 2018.

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Chafai, A.; Essaoudi, I; Ainane, Abdelmajid; Dujardin, F. et al.

Hydrogenic donor in a CdSe/CdS quantum dot: Effect of electric field strength, nanodot shape and dielectric environment on the energy spectrum

Part of Physica. E, Low-Dimensional systems and nanostructures, p. 29-35, 2018.

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Benhouria, Y.; Essaoudi, I.; Ainane, A.; Ahuja, Rajeev et al.

Hysteresis loops and dielectric properties of a mixed spin Blume-Capel Ising ferroelectric nanowire

Part of Physica A, p. 499-506, 2018.

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Banerjee, Amitava; Araujo, Rafael Barros; Sjödin, Martin; Ahuja, Rajeev

Identifying the tuning key of disproportionation redox reaction in terephthalate: A Li-based anode for sustainable organic batteries

Part of Nano Energy, p. 301-308, 2018.

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Pandey, Kavita; Singh, Deobrat; Gupta, S. K.; Yadav, Pankaj et al.

Improving electron transport in the hybrid perovskite solar cells using CaMnO3-based buffer layer

Part of Nano Energy, p. 287-297, 2018.

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Saraf, Deepashri; Chakraborty, Sudip; Kshirsagar, Anjali; Ahuja, Rajeev

In pursuit of bifunctional catalytic activity in PdS2 pseudo-monolayer through reaction coordinate mapping

Part of Nano Energy, p. 283-289, 2018.

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Cedervall, Johan; Nonnet, Elise; Hedlund, Daniel; Häggström, Lennart et al.

Influence of cobalt substitution on the magnetic properties of Fe₅PB₂

Part of Inorganic Chemistry, p. 777-784, 2018.

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Quellmalz, Arne; Smith, Anderson D.; Elgammal, Karim; Fan, Xuge et al.

Influence of Humidity on Contact Resistance in Graphene Devices

Part of ACS Applied Materials and Interfaces, p. 41738-41746, 2018.

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Usman, Rabia; Khan, Arshad; Wang, Mingliang; Luo, Yi et al.

Investigation of Charge-Transfer Interaction in Mixed Stack Donor-Acceptor Cocrystals Toward Tunable Solid-State Emission Characteristics

Part of Crystal Growth & Design, p. 6001-6008, 2018.

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Chanda, Debabrata; Dobrota, Ana S.; Hnat, Jaromir; Sofer, Zdenek et al.

Investigation of electrocatalytic activity on a N-doped reduced graphene oxide surface for the oxygen reduction reaction in an alkaline medium

Part of International journal of hydrogen energy, p. 12129-12139, 2018.

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Paul, Souvik; Iusan, Diana; Thunström, Patrik; Kvashnin, Yaroslav et al.

Investigation of the spectral properties and magnetism of BiFeO3 by dynamical mean-field theory

Part of Physical Review B, 2018.

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Singh, Shivam; Sharma, Bosky; Banappanavar, Gangadhar; Dey, Amrita et al.

Investigation on Organic Molecule Additive for Moisture Stability and Defect Passivation via Physisorption in CH3NH3PbI3 Based Perovskite

Part of ACS APPLIED ENERGY MATERIALS, p. 1870 1870-1877 1877, 2018.

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Landa, Alexander; Söderlind, Per; Naumov, Ivan I.; Klepeis, John E. et al.

Kohn Anomaly and Phase Stability in Group VB Transition Metals

Part of Computation, 2018.

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Levamaki, Henrik; Nagy, Agnes; Vilja, Iiro; Kokko, Kalevi et al.

Kullback-Leibler and relative Fisher information as descriptors of locality

Part of International Journal of Quantum Chemistry, 2018.

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Tamm, A.; Caro, M.; Caro, A.; Samolyuk, G. et al.

Langevin Dynamics with Spatial Correlations as a Model for Electron-Phonon Coupling

Part of Physical Review Letters, 2018.

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Schonecker, Stephan; Li, Xiaoqing; Richter, Manuel; Vitos, Levente

Lattice dynamics and metastability of fcc metals in the hcp structure and the crucial role of spin-orbit coupling in platinum

Part of Physical Review B, 2018.

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Fako, Edvin; Dobrota, Ana S.; Pasti, Igor A.; Lopez, Nuria et al.

Lattice mismatch as the descriptor of segregation, stability and reactivity of supported thin catalyst films

Part of Physical Chemistry, Chemical Physics - PCCP, p. 1524-1530, 2018.

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Bessarab, Pavel F.; Müller, Gideon P.; Lobanov, Igor S.; Rybakov, Filipp N. et al.

Lifetime of racetrack skyrmions

Part of Scientific Reports, 2018.

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Panigrahi, P.; Dhinakaran, A. K.; Naqvi, S. Rabab; Gollu, S. R. et al.

Light metal decorated graphdiyne nanosheets for reversible hydrogen storage

Part of Nanotechnology, 2018.

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Spiegelberg, Jakob; Idrobo, Juan Carlos; Herklotz, Andreas; Ward, Thomas Zac et al.

Local low rank denoising for enhanced atomic resolution imaging

Part of Ultramicroscopy, p. 34-42, 2018.

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La Torre, Enrico; Smekhova, Alevtina; Schmitz-Antoniak, Carolin; Ollefs, Katharina et al.

Local probe of irradiation-induced structural changes and orbital magnetism in Fe60Al40 thin films via an order-disorder phase transition

Part of Physical Review B, 2018.

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Zhang, Teng; Brumboiu, Iulia E.; Grazioli, Cesare; Guarnaccio, Ambra et al.

Lone-Pair Delocalization Effects within Electron Donor Molecules: The Case of Triphenylamine and Its Thiophene-Analog

Part of The Journal of Physical Chemistry C, p. 17706-17717, 2018.

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Rodrigues, Debora C. M.; B Klautau, Angela; Edström, Alexander; Rusz, Jan et al.

Magnetic anisotropy in permalloy: hidden quantum mechanical features

Part of Physical Review B, 2018.

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Shaw, Justin M.; Delczeg-Czirjak, Erna K.; Edwards, Eric R. J.; Kvashnin, Yaroslav et al.

Magnetic damping in sputter-deposited Co2MnGe Heusler compounds with A2, B2, and L2(1) orders: Experiment and theory

Part of Physical Review B, 2018.

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Hurst, Jerome; Oppeneer, Peter M.; Manfredi, Giovanni; Hervieux, Paul-Antoine

Magnetic moment generation in small gold nanoparticles via the plasmonic inverse Faraday effect

Part of Physical Review B, 2018.

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Keshavarz, Samara; Kontos, Sofia; Wardecki, Dariusz; Kvashnin, Yaroslav et al.

Magnetic properties of Ruddlesden-Popper phases Sr3-&: A combined experimental and theoretical investigation

Part of Physical Review Materials, 2018.

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Keshavarz Hedayati, Samara

Magnetism in Transition Metal Systems: Interplay between structure, dimensionality and electron correlation

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Werwinski, Miroslaw; Edstroem, Alexander; Rusz, Jan; Hedlund, Daniel et al.

Magnetocrystalline anisotropy of Fe₅PB₂ and its alloys with Co and 5d elements: A combined first-principles and experimental study

Part of Physical Review B, 2018.

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Bouziani, I.; Benhouria, Y.; Essaoudi, I.; Ainane, Abdelmajid et al.

Magnetoelectronic properties of GaN codoped with (V, Mn) impurities for spintronic devices: Ab-initio and Monte Carlo studies

Part of Physica A, p. 1249-1259, 2018.

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Bouziani, I.; Benhouria, Y.; Essaoudi, I.; Ainane, Abdelmajid et al.

Magnetoelectronic properties of Vanadium impurities co-doped (Cd, Cr)Te compound for spintronic devices: First principles calculations and Monte Carlo simulation

Part of Journal of Magnetism and Magnetic Materials, p. 420-429, 2018.

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Majee, Rahul; Chakraborty, Sudip; Salunke, Hemant G.; Bhattacharyya, Sayan

Maneuvering the Physical Properties and Spin States To Enhance the Activity of La-Sr-Co-Fe-O Perovskite Oxide Nanoparticles in Electrochemical Water Oxidation

Part of ACS APPLIED ENERGY MATERIALS, p. 3342 3342-3350 3350, 2018.

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Ji, Zong-Wei; Lu, Song; Hu, Qing-miao; Kim, Dongyoo et al.

Mapping deformation mechanisms in lamellar titanium aluminide

Part of Acta Materialia, p. 835-843, 2018.

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Huang, Shuo; Holmstrom, Erik; Eriksson, Olle; Vitos, Levente

Mapping the magnetic transition temperatures for medium- and high-entropy alloys

Part of Intermetallics (Barking), p. 80-84, 2018.

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Shi, Songxin; Zhu, Linggang; Zhang, Hu; Sun, Zhimei et al.

Mapping the relationship among composition, stacking fault energy and ductility in Nb alloys: A first-principles study

Part of Acta Materialia, p. 853-861, 2018.

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Huang, Shuo; Li, Xiaoqing; Huang, He; Holmstrom, Erik et al.

Mechanical performance of FeCrCoMnAlx high-entropy alloys from first-principle

Part of Materials Chemistry and Physics, p. 37-42, 2018.

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Yang, Xiao; Li, Huijian; Hu, Minzheng; Liu, Zeliang et al.

Mechanical properties investigation on single-wall ZrO2 nanotubes: A finite element method with equivalent Poisson's ratio for chemical bonds

Part of Physica. E, Low-Dimensional systems and nanostructures, p. 23-28, 2018.

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Guha, Anku; Vineesh, Thazhe Veettil; Sekar, Archana; Narayanaru, Sreekanth et al.

Mechanistic Insight into Enhanced Hydrogen Evolution Reaction Activity of Ultrathin Hexagonal Boron Nitride-Modified Pt Electrodes

Part of ACS Catalysis, p. 6636-6644, 2018.

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Naqvi, Syeda Rabab; Hussain, Tanveer; Luo, Wei; Ahuja, Rajeev

Metallized siligraphene nanosheets (SiC7) as high capacity hydrogen storage materials

Part of Nano Reseach, p. 3802-3813, 2018.

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Nilsson, Johan O.; Leetmaa, Mikael; Wang, Baochang; Zguns, Pjotrs A. et al.

Modeling Kinetics of Water Adsorption on the Rutile TiO2 (110) Surface: Influence of Exchange-Correlation Functional

Part of Physica status solidi. B, Basic research, 2018.

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Krishnamurthy, Shrreya; Naphade, Rounak; Mir, Wasim J.; Gosavi, Suresh et al.

Molecular and Self-Trapped Excitonic Contributions to the Broadband Luminescence in Diamine-Based Low-Dimensional Hybrid Perovskite Systems

Part of Advanced Optical Materials, 2018.

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Aperis, Alex; Oppeneer, Peter M.

Multiband full-bandwidth anisotropic Eliashberg theory of interfacial electron-phonon coupling and high-T_c superconductivity in FeSe/SrTiO₃

Part of Physical Review B. Condensed Matter and Materials Physics, 2018.

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Kumar, Sunil; Magotra, Verjesh Kumar; Jeon, H. C.; Kang, T. W. et al.

Multifunctional ammonium fuel cell using compost as a novel electro-catalyst

Part of Journal of Power Sources, p. 221-228, 2018.

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Sinelnikova, Anna; Niemi, Antti; Nilsson, Johan; Ulybyshev, M.

Multiple scales and phases in discrete chains with application to folded proteins

Part of Physical review. E, 2018.

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Djouambi, Nadia; Bougheloum, Chafika; Messalhi, Abdelrani; Bououdina, Mohamed et al.

New Concept on Photocatalytic Degradation of Thiophene Derivatives: Experimental and DFT Studies

Part of The Journal of Physical Chemistry C, p. 15646-15651, 2018.

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Farronato, M.; Bidermane, Ieva; Lüder, Johann; Bouvet, M. et al.

New Quadratic Self-Assembly of Double-Decker Phthalocyanine on Gold(111) Surface: From Macroscopic to Microscopic Scale

Part of The Journal of Physical Chemistry C, p. 26480-26488, 2018.

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Herper, Heike C.

Ni-based Heusler compounds: How to tune the magnetocrystalline anisotropy

Part of Physical Review B, 2018.

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Shiranzaei, Mahroo; Fransson, Jonas; Cheraghchi, Hosein; Parhizgar, Fariborz

Nonlinear spin susceptibility in topological insulators

Part of Physical Review B, 2018.

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Thonig, Danny; Kvashnin, Yaroslav; Eriksson, Olle; Pereiro, Manuel

Nonlocal Gilbert damping tensor within the torque-torque correlation model

Part of Physical review materials, 2018.

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Wouk de Menezes, Luana Cristina; Renzi, Wesley; do Nascimento Marchiori, Cleber Fabiano; Queiroz Martins de Oliveira, Camilla Karla Brites et al.

Nonradiative Energy Transfer between Porphyrin and Copolymer in Films Processed by Organic Solvent and Water-Dispersible Nanoparticles with Photovoltaic Applications

Part of The Journal of Physical Chemistry C, p. 5796-5804, 2018.

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Hosen, M. Mofazzel; Dimitri, Klauss; Aperis, Alex; Maldonado, Pablo et al.

Observation of gapless Dirac surface states in ZrGeTe

Part of Physical Review B, 2018.

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Triola, Christopher; Black-Schaffer, Annica M.

Odd-frequency pairing and Kerr effect in the heavy-fermion superconductor UPt3

Part of Physical Review B, 2018.

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Cayao, Jorge; Black-Schaffer, Annica M.

Odd-frequency superconducting pairing in junctions with Rashba spin-orbit coupling

Part of Physical Review B, 2018.

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Tsintzis, Athanasios

Odd-frequency superconducting pairing in Kitaev-based junctions

2018.

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Damas, Giane; Marchiori, Cleber F. N.; Araujo, Carlos Moyses

On the Design of Donor Acceptor Conjugated Polymers for Photocatalytic Hydrogen Evolution Reaction: First-Principles Theory-Based Assessment

Part of The Journal of Physical Chemistry C, p. 26876-26888, 2018.

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Witte, Katharine; Mantouvalou, Ioanna; Sanchez-de-Armas, Rocio; Lokstein, Heiko et al.

On the Electronic Structure of Cu Chlorophyllin and Its Breakdown Products: A Carbon K-Edge X-ray Absorption Spectroscopy Study

Part of Journal of Physical Chemistry B, p. 1846-1851, 2018.

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Mondal, Ritwik; Berritta, Marco; Nandy, Ashis K.; Oppeneer, Peter M.

On the origin of magnetic inertia: a rigorous relativistic Dirac theory derivation

Part of SPINTRONICS XI, 2018.

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Choi, Young Won; Koo, Yang Mo; Kwon, Se Kyun; Vitos, Levente

Ordered Phases in Fe-Si Alloys: A First-Principles Study

Part of Journal of the Korean Physical Society, p. 737-740, 2018.

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Xu, Guofu; Tong, Dianmin; Sjöqvist, Erik

Path-shortening realizations of nonadiabatic holonomic gates

Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2018.

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Smekhova, A.; La Torre, E.; Szyjka, T.; Eggert, B. et al.

Peculiarities of disorder-induced ferromagnetism phenomena in Fe60Al40 films on a local scale

Part of 2018 IEEE International Magnetic Conference (INTERMAG), 2018.

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Žguns, Pjotrs A.; Ruban, Andrei V; Skorodumova, Natalia V.

Phase diagram and oxygen–vacancy ordering in the CeO2–Gd2O3 system: a theoretical study

Part of Physical Chemistry, Chemical Physics - PCCP, p. 11805-11818, 2018.

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Huang, Shuo; Li, Wei; Holmström, Erik; Vitos, Levente

Phase-transition assisted mechanical behavior of TiZrHfTax high-entropy alloys

Part of Scientific Reports, 2018.

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Dong, Zhihua; Schonecker, Stephan; Li, Wei; Kwon, Se Kyun et al.

Plastic deformation modes in paramagnetic gamma-Fe from longitudinal spin fluctuation theory

Part of International journal of plasticity, p. 43-53, 2018.

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Björnson, Kristofer; Black-Schaffer, Annica M.

Probing chiral edge states in topological superconductors through spin-polarized local density of state measurements

Part of Physical Review B, 2018.

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Vasquez Jaramillo, Juan David

Probing Magnetism at the Atomic Scale:  Non-Equilibrium Statistical Mechanics Theoretical Treatise

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Negi, Devendra Singh; Idrobo, Juan Carlos; Rusz, Jan

Probing the localization of magnetic dichroism by atomic-size astigmatic and vortex electron beams

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Awoga, Oladunjoye; Black-Schaffer, Annica M.

Probing unconventional superconductivity in proximitized graphene by impurity scattering

Part of Physical Review B, 2018.

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Negi, Devendra Singh; Jones, Lewys; Idrobo, Juan-Carlos; Rusz, Jan

Proposal for a three-dimensional magnetic measurement method with nanometer-scale depth resolution

Part of Physical Review B, 2018.

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Reid, A. H.; Shen, X.; Maldonado, Pablo; Chase, T. et al.

Publisher Correction: Beyond a phenomenological description of magnetostriction

Part of Nature Communications, 2018.

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Benhouria, Y.; Bouziani, I.; Essaoudi, I.; Ainane, Abdelmajid et al.

Quantum Monte Carlo study of dynamic magnetic properties of nano-graphene

Part of Journal of Magnetism and Magnetic Materials, p. 223-228, 2018.

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Migas, D. B.; Bogorodz, V. O.; Filonov, A. B.; Borisenko, V. E. et al.

Quasi-2D silicon structures based on ultrathin Me2Si (Me = Mg, Ca, Sr, Ba) films

Part of Surface Science, p. 51-57, 2018.

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Chafai, A.; Essaoudi, I.; Ainane, A.; Dujardin, F. et al.

Recombination energy for negatively charged excitons inside type-II core/shell spherical quantum dots

Part of Physica. E, Low-Dimensional systems and nanostructures, p. 125-130, 2018.

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Zhou, Yu; Silva, Jose Luis; Woods, John M.; Pondick, Joshua V. et al.

Revealing the Contribution of Individual Factors to Hydrogen Evolution Reaction Catalytic Activity

Part of Advanced Materials, 2018.

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You, Wenjing; Tengdin, Phoebe; Chen, Cong; Shi, Xun et al.

Revealing the Nature of the Ultrafast Magnetic Phase Transition in Ni by Correlating Extreme Ultraviolet Magneto-Optic and Photoemission Spectroscopies

Part of Physical Review Letters, 2018.

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Pincini, D.; Fabrizi, F.; Beutier, G.; Nisbet, G. et al.

Role of the orbital moment in a series of isostructural weak ferromagnets

Part of Physical Review B, 2018.

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Reddy, Indukuru Ramesh; Oppeneer, Peter M.; Tarafder, Kartick

Route to achieving giant magnetoelectric coupling in BaTiO3/Sr-2 CoO3F perovskite heterostructures

Part of Physical Review B, 2018.

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Wang, Shujiang; Nawale, Ganesh N.; Kadekar, Sandeep; Oommen, Oommen P. et al.

Saline Accelerates Oxime Reaction with Aldehyde and Keto Substrates at Physiological pH

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Serantes, David; Pereiro, Manuel; Chantrell, Roy; Baldomir, Daniel

Scaling the effect of the dipolar interactions on the ZFC/FC curves of random nanoparticle assemblies

Part of Journal of Magnetism and Magnetic Materials, p. 28-33, 2018.

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Banerjee, Amitava; Chakraborty, Sudip; Jena, Naresh K.; Ahuja, Rajeev

Scrupulous Probing of Bifunctional Catalytic Activity of Borophene Monolayer: Mapping Reaction Coordinate with Charge Transfer

Part of ACS Applied Energy Materials, p. 3571 3571-3576 3576, 2018.

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Eriksson, Olle

Searching for materials with reduced dimension

Part of Nature Nanotechnology, p. 180-181, 2018.

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Schrodi, Fabian; Aperis, Alex; Oppeneer, Peter M.

Self-consistent temperature dependence of quasiparticle bands in monolayer FeSe on SrTiO3

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Pradhan, Saurabh; Fransson, Jonas

Shot noise as a probe of spin-correlated transport through single atoms

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Spiegelberg, Jakob

Signal Processing Tools for Electron Microscopy

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Schneider, Sebastian; Negi, Devendra Singh; Stolt, Matthew J.; Jin, Song et al.

Simple method for optimization of classical electron magnetic circular dichroism measurements: The role of structure factor and extinction distances

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Zhao, Xin; Hu, Jun; Wu, Bo; Banerjee, Amitava et al.

Simultaneous enhancement in charge separation and onset potential for water oxidation in a BiVO4 photoanode by W-Ti codoping

Part of Journal of Materials Chemistry A, p. 16965-16974, 2018.

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Michaud, Jérôme; Szilva, Attila

Social influence with recurrent mobility and multiple options

Part of Physical Review E. Statistical, Nonlinear, and Soft Matter Physics, 2018.

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Björnson, Kristofer; Black-Schaffer, Annica M.

Solid-state Stern-Gerlach spin splitter for magnetic field sensing, spintronics, and quantum computing

Part of Beilstein Journal of Nanotechnology, p. 1558-1563, 2018.

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Lanzilotto, Valeria; Silva, Jose Luis; Zhang, Teng; Stredansky, Matus et al.

Spectroscopic Fingerprints of Intermolecular H-Bonding Interactions in Carbon Nitride Model Compounds

Part of Chemistry - A European Journal, p. 14198-14206, 2018.

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Cramer, Joel; Ritzmann, Ulrike; Dong, Bo-Wen; Jaiswal, Samridh et al.

Spin transport across antiferromagnets induced by the spin Seebeck effect

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Etter, Sarah B.; Bouhon, Adrien; Sigrist, Manfred

Spontaneous surface flux pattern in chiral p-wave superconductors

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Shukla, Vivekanand; Grigoriev, Anton; Jena, Naresh K.; Ahuja, Rajeev

Strain controlled electronic and transport anisotropies in two-dimensional borophene sheets

Part of Physical Chemistry, Chemical Physics - PCCP, p. 22952-22960, 2018.

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Huang, Shuo; Li, Wei; Holmstrom, Erik; Vitos, Levente

Strengthening Induced by MagnetoChemical Transition in Al-Doped Fe-Cr-Co-Ni High-Entropy Alloys

Part of Physical Review Applied, 2018.

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Belghit, R.; Belkhir, H.; Kadri, M. T.; Heciri, D. et al.

Structural, elastic, electronic and optical properties of novel antiferroelectric KNaX (X = S, Se, and Te) compounds: First principles study

Part of Physica. B, Condensed matter, p. 18-29, 2018.

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Tsuppayakorn-aek, Prutthipong; Luo, Wei; Watcharatharapong, Teeraphat; Ahuja, Rajeev et al.

Structural prediction of host-guest structure in lithium at high pressure

Part of Scientific Reports, 2018.

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Wang, Bao-Tian; Liu, Peng-Fei; Bo, Tao; Yin, Wen et al.

Superconductivity in two-dimensional phosphorus carbide (β(o)-PC)

Part of Physical Chemistry, Chemical Physics - PCCP, p. 12362-12367, 2018.

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Hussain, T.; Vovusha, Hakkim; Umer, R.; Ahuja, Rajeev

Superior sensing affinities of acetone towards vacancy induced and metallized ZnO monolayers

Part of Applied Surface Science, p. 711-716, 2018.

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Schmitz-Antoniak, Carolin; Schmitz, Detlef; Warland, Anne; Darbandi, Masih et al.

Suppression of the Verwey Transition by Charge Trapping

Part of Annalen der Physik, 2018.

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Pa, Jaya; Bhunia, Amit; Chakraborty, Sudip; Manna, Suman et al.

Synthesis and Optical Properties of Colloidal M3Bi2I9 (M = Cs, Rb) Perovskite Nanocrystals

Part of The Journal of Physical Chemistry C, p. 10643-10649, 2018.

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Kocevski, Vancho

Temperature dependence of radiative lifetimes, optical and electronic properties of silicon nanocrystals capped with various organic ligands

Part of Journal of Chemical Physics, 2018.

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Li, Xiaoqing; Schonecker, Stephan; Li, Wei; Varga, Lajos K. et al.

Tensile and shear loading of four fcc high-entropy alloys: A first-principles study

Part of Physical Review B, 2018.

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Espinosa-Garcia, W. F.; Perez-Walton, S.; Osorio-Guillen, J. M.; Araujo, Carlos Moyses

The electronic and optical properties of the sulvanite compounds: a many-body perturbation and time-dependent density functional theory study

Part of Journal of Physics, 2018.

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Phuyal, Dibya; Jain, Sagar Motilal; Philippe, Bertrand; Johansson, Malin B et al.

The electronic structure and band interface of cesium bismuth iodide on a titania heterostructure using hard X-ray spectroscopy

Part of Journal of Materials Chemistry A, p. 9498-9505, 2018.

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Tsuppayakorn-aek, Prutthipong; Luo, Wei; Ahuja, Rajeev; Bovornratanaraks, Thiti

The High-Pressure Superconducting Phase of Arsenic

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Tsuppayakorn-aek, Prutthipong; Luo, Wei; Pungtrakoon, Wirunti; Chuenkingkeaw, Kittana et al.

The ideal commensurate value of Sc and the superconducting phase under high pressure

Part of Journal of Applied Physics, 2018.

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Lazarevic-Pasti, Tamara; Anicijevic, Vladan; Baljozovic, Milos; Anicijevic, Dragana Vasic et al.

The impact of the structure of graphene-based materials on the removal of organophosphorus pesticides from water

Part of ENVIRONMENTAL SCIENCE-NANO, p. 1482 1482-1494 1494, 2018.

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Oubelkacem, A.; Benhouria, Y.; Essaoudi, I.; Ainane, Abdelmajid et al.

The magnetic properties and hysteresis behaviors of the mixed spin-(1/2,1) Ferrimagnetic nanowire

Part of Physica. B, Condensed matter, p. 82-86, 2018.

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Lee, J. -Y; Punkkinen, M. P. J.; Schönecker, S.; Nabi, Z. et al.

The surface energy and stress of metals

Part of Surface Science, p. 51-68, 2018.

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Schött, Johan

Theoretical and Computational Studies of Strongly Correlated Electron Systems: Dynamical Mean Field Theory, X-ray Absorption Spectroscopy and Analytical Continuation

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Jimlim, Pornmongkol; Kotmool, Komsilp; Pinsook, Udomsilp; Assabumrungrat, Suttichai et al.

Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure

Part of Physical Chemistry, Chemical Physics - PCCP, p. 9488-9497, 2018.

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Almeida, Roseley; Banerjee, Amitava; Chakraborty, Sudip; Almeida, Jailton et al.

Theoretical Evidence behind Bifunctional Catalytic Activity in Pristine and Functionalized Al2C Monolayers

Part of ChemPhysChem, p. 148-152, 2018.

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Kansara, Shivam; Gupta, Sanjeev K.; Sonvane, Yogesh; Hussain, Tanveer et al.

Theoretical Investigation of Metallic Nanolayers For Charge-Storage Applications

Part of ACS APPLIED ENERGY MATERIALS, p. 3428 3428-3433 3433, 2018.

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Heciri, D.; Belkhir, H.; Hamidani, A.; Bououdina, M. et al.

Theoretical investigation of structural, electronic and optical properties of (BeS)(1) /(BeSe)(1), (BeSe)(1)/(BeTe)(1) and (BeS)(1)/(BeTe)(1) superlattices under pressure

Part of Chemical Physics Letters, p. 71-84, 2018.

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Long, Debing; Li, Mingkai; Meng, Dongxue; Ahuja, Rajeev et al.

Theoretical investigation of the structural, electronic, and thermodynamic properties of CdS1-xSex alloys

Part of Journal of Applied Physics, 2018.

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Bondarenko, Nina

Theoretical studies of lattice- and spin-polarons

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Dong, Zhihua; Schonecker, Stephan; Li, Wei; Chen, Dengfu et al.

Thermal spin fluctuations in CoCrFeMnNi high entropy alloy

Part of Scientific Reports, 2018.

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Prasongkit, Jariyanee; Martins, Ernane de Freitas; de Souza, Fabio A. L.; Scopel, Wanderla L. et al.

Topological Line Defects Around Graphene Nanopores for DNA Sequencing

Part of The Journal of Physical Chemistry C, p. 7094-7099, 2018.

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de Souza, Fabio A. L.; Amorim, Rodrigo G.; Prasongkit, Jariyanee; Scopel, Wanderlä L. et al.

Topological line defects in graphene for applications in gas sensing

Part of Carbon, p. 803-808, 2018.

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Bouhon, Adrien; Schmidt, Johann; Black-Schaffer, Annica M.

Topological nodal superconducting phases and topological phase transition in the hyperhoneycomb lattice

Part of Physical Review B, 2018.

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Schmidt, Johann; Scherer, Daniel D.; Black-Schaffer, Annica M.

Topological superconductivity in the extended Kitaev-Heisenberg model

Part of Physical Review B, 2018.

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Galler, Anna; Kaufmann, Josef; Gunacker, Patrik; Pickem, Matthias et al.

Towards ab initio Calculations with the Dynamical Vertex Approximation

Part of Journal of the Physical Society of Japan, 2018.

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Balaz, Pavel; Zonda, Martin; Carva, Karel; Maldonado, Pablo et al.

Transport theory for femtosecond laser-induced spin-transfer torques

Part of Journal of Physics, 2018.

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Ritzmann, Ulrike; von Malottki, Stephan; Kim, Joo-Von; Heinze, Stefan et al.

Trochoidal motion and pair generation in skyrmion and antiskyrmion dynamics under spin-orbit torques

Part of NATURE ELECTRONICS, p. 451 451-457 457, 2018.

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Pasti, Igor A.; Johansson, Börje; Skorodumova, Natalia V.

Tunable reactivity of supported single metal atoms by impurity engineering of the MgO(001) support

Part of Physical Chemistry, Chemical Physics - PCCP, p. 6337-6346, 2018.

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Tien, Nguyen Thanh; Phuc, Vo Trung; Ahuja, Rajeev

Tuning electronic transport properties of zigzag graphene nanoribbons with silicon doping and phosphorus passivation

Part of AIP Advances, 2018.

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Borla, Umberto; Kuzmanovski, Dushko; Black-Schaffer, Annica M.

Tuning Majorana zero modes with temperature in pi-phase Josephson junctions

Part of Physical Review B, 2018.

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Jovanovic, Aleksandar; Petkovic, Milena; Pasti, Igor A.; Johansson, Börje et al.

Tuning the electronic and chemisorption properties of hexagonal MgO nanotubes by doping: Theoretical study

Part of Applied Surface Science, p. 1158-1166, 2018.

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Huang, Shuo; Huang, He; Li, Wei; Kim, Dongyoo et al.

Twinning in metastable high-entropy alloys

Part of Nature Communications, 2018.

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Barthel, J.; Mayer, J.; Rusz, Jan; Ho, P. -L et al.

Understanding electron magnetic circular dichroism in a transition potential approach

Part of Physical Review B, 2018.

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Li, Xiaojie; Li, Xiaoqing; Schonecker, Stephan; Li, Ruihuan et al.

Understanding the mechanical properties of reduced activation steels

Part of Materials & design, p. 260-272, 2018.

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Mondal, Ritwik; Berritta, Marco; Oppeneer, Peter M.

Unified theory of magnetization dynamics with relativistic and nonrelativistic spin torques

Part of Physical Review B, 2018.

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Cossu, Fabrizio; Moghaddam, Ali G.; Kim, Kyoo; Tahini, Hassan A. et al.

Unveiling hidden charge density waves in single-layer NbSe2 by impurities

Part of Physical Review B, 2018.

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Svensson, Pamela H.W.

Valence Band Properties of the Ruthenium Complex Catalyst Using Ab Initio Theory

2018.

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Arjmandi-Tash, Hadi; Bellunato, Amedeo; Wen, Chenyu; Olsthoorn, Rene C. et al.

Zero-Depth Interfacial Nanopore Capillaries

Part of Advanced Materials, 2018.

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Mir, Showkat H.; Chakraborty, Sudip; Wärnå, John; Narayan, Som et al.

A comparative study of hydrogen evolution reaction on pseudo-monolayer WS2 and PtS2: insights based on the density functional theory

Part of Catalysis Science & Technology, p. 687-692, 2017.

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Dobrota, Ana S.; Pasti, Igor A.; Mentus, Slavko V.; Skorodumova, Natalia V.

A DFT study of the interplay between dopants and oxygen functional groups over the graphene basal plane - implications in energy-related applications

Part of Physical Chemistry, Chemical Physics - PCCP, p. 8530-8540, 2017.

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Tian, Li-Yun; Lizarraga, Raquel; Larsson, Henrik; Holmstrom, Erik et al.

A first principles study of the stacking fault energies for fcc Co-based binary alloys

Part of Acta Materialia, p. 215-223, 2017.

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Autieri, Carmine; Sanyal, Biplab

A systematic study of 4d and 5d transition metal mediated exchange coupling between Fe and Gd nanolaminates

Part of Journal of Physics, 2017.

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Qian, Zhao; Raghubanshi, Himanshu; Hudson, M. Sterlin Leo; Srivastava, O. N. et al.

Ab initio insight into graphene nanofibers to destabilize hydrazine borane for hydrogen release

Part of Chemical Physics Letters, p. 110-114, 2017.

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Béland, Laurent Karim; Tamm, Artur; Mu, Sai; Samolyuk, German D. et al.

Accurate classical short-range forces for the study of collision cascades in Fe-Ni-Cr

Part of Computer Physics Communications, p. 11-19, 2017.

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Tian, Li-Yun; Wang, Guisheng; Harris, Joshua S.; Irving, Douglas L. et al.

Alloying effect on the elastic properties of refractory high-entropy alloys

Part of Materials & design, p. 243-252, 2017.

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Kádas, Krisztina; Iusan, Diana; Hellsvik, J.; Cedervall, Johan et al.

AlM₂B₂ (M =Cr, Mn, Fe, Co, Ni): a group of nanolaminated materials

Part of Journal of Physics, 2017.

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Pati, Palas Baran; Damas, Giane; Tian, Lei; Fernandes, Daniel L. A. et al.

An experimental and theoretical study of an efficient polymer nano-photocatalyst for hydrogen evolution

Part of Energy & Environmental Science, p. 1372-1376, 2017.

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Song, Dongsheng; Tavabi, Amir H.; Li, Zi-An; Kovács, András et al.

An in-plane magnetic chiral dichroism approach for measurement of intrinsic magnetic signals using transmitted electrons

Part of Nature Communications, 2017.

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Spiegelberg, Jakob; Rusz, Jan; Thersleff, Thomas; Pelckmans, Kristiaan

Analysis of electron energy loss spectroscopy data using geometric extraction methods

Part of Ultramicroscopy, p. 14-26, 2017.

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Ostlin, A.; Vitos, Levente; Chioncel, L.

Analytic continuation-free Green's function approach to correlated electronic structure calculations

Part of Physical Review B, 2017.

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Sun, Weiwei; Luo, Wei; Feng, Qingguo; Ahuja, Rajeev

Anisotropic distortion and Lifshitz transition in alpha-Hf under pressure

Part of Physical Review B, 2017.

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Araujo, Rafael B.; Banerjee, Amitava; Panigrahi, Puspamitra; Yang, Li et al.

Assessing Electrochemical Properties of Polypyridine and Polythiophene for Prospective Application in Sustainable Organic Batteries

Part of Physical Chemistry, Chemical Physics - PCCP, p. 3307-3314, 2017.

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Al-Zoubi, N.; Schönecker, S.; Johansson, Börje; Vitos, Levente

Assessing the Exact Muffin-Tin Orbitals method for the Bain path of metals

Part of Philosophical Magazine, p. 1243-1264, 2017.

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Pohl, Darius; Schneider, Sebastian; Zeiger, Paul; Rusz, Jan et al.

Atom size electron vortex beams with selectable orbital angular momentum

Part of Scientific Reports, 2017.

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Hausmann, Simon; Ye, Jingfan; Aoki, Toshihiro; Zheng, Jian-Guo et al.

Atomic-scale engineering of ferroelectric-ferromagnetic interfaces of epitaxial perovskite films for functional properties

Part of Scientific Reports, 2017.

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Koumpouras, Konstantinos

Atomistic spin dynamics and relativistic effects in chiral nanomagnets

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Beutier, G.; Collins, S. P.; Dimitrova, O. V.; Dmitrienko, V. E. et al.

Band Filling Control of the Dzyaloshinskii-Moriya Interaction in Weakly Ferromagnetic Insulators

Part of Physical Review Letters, 2017.

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Eriksson, Karl-Erik; Cederwall, Martin; Lindgren, Kristian; Sjöqvist, Erik

Bifurcation in Quantum Measurement

2017.

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Jena, Naresh K.; Araujo, Rafael Barros Neves de; Shukla, Vivekanand; Ahuja, Rajeev

Borophane as a Benchmate of Graphene: A Potential 2D Material for Anode of Li and Na-Ion Batteries

Part of ACS Applied Materials and Interfaces, p. 16148-16158, 2017.

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Mahani, M. R.; Mirsakiyeva, A.; Delin, Anna

Breakdown of Polarons in Conducting Polymers at Device Field Strengths

Part of The Journal of Physical Chemistry C, p. 10317-10324, 2017.

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Banerjee, Amitava; Chakraborty, Sudip; Ahuja, Rajeev

Bromination-induced stability enhancement with a multivalley optical response signature in guanidinium [C(NH2)(3)](+)-based hybrid perovskite solar cells

Part of Journal of Materials Chemistry A, p. 18561-18568, 2017.

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Spiegelberg, Jakob; Rusz, Jan

Can we use PCA to detect small signals in noisy data?

Part of Ultramicroscopy, p. 40-46, 2017.

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Li, Linyang; Kong, Xiangru; Leenaerts, Ortwin; Chen, Xin et al.

Carbon-rich carbon nitride monolayers with Dirac cones: Dumbbell C4N

Part of Carbon, p. 285-290, 2017.

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Hertting, Nils; Ottosson, Henrik

Case Uppsala, Campus Polacksbacken:  Location, surrounding, stakeholders

Part of Dreams and Seeds. The Role of Campuses and Sustainable Urban Development, p. 51-55, 2017.

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Jaramillo, Juan David Vasquez; Fransson, Jonas

Charge Transport and Entropy Production Rate in Magnetically Active Molecular Dimer

Part of The Journal of Physical Chemistry C, p. 27357-27368, 2017.

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Liu, Yuhang

Chromium Cluster on Defected Graphene

2017.

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Gaikwad, Prashant V.; Pujari, Pradeep K.; Chakraborty, Sudip; Kshirsagar, Anjali

Cluster assembly route to a novel octagonal two-dimensional ZnO monolayer

Part of Journal of Physics, 2017.

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Herper, Heike C.; Ahmed, T.; Wills, J. M.; Di Marco, Igor et al.

Combining electronic structure and many-body theory with large databases: A method for predicting the nature of 4 f states in Ce compounds

Part of PHYSICAL REVIEW MATERIALS, 2017.

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Xu, Guofu; Zhao, P.Z.; Xing, T.H.; Sjöqvist, Erik et al.

Composite nonadiabatic holonomic quantum computation

Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2017.

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Zhang, Teng; Brumboiu, I. E.; Lanzilotto, Valeria; Luder, J. et al.

Conclusively Addressing the CoPc Electronic Structure: A Joint Gas-Phase and Solid-State Photoemission and Absorption Spectroscopy Study

Part of The Journal of Physical Chemistry C, p. 26372-26378, 2017.

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Zhang, Teng; Brumboiu, I. E.; Lanzilotto, Valeria; Luder, J. et al.

Conclusively Addressing the CoPc Electronic Structure: A Joint Gas-Phase and Solid-State Photoemission and Absorption Spectroscopy Study

Part of The Journal of Physical Chemistry C, p. 26372-26378, 2017.

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Daukiya, Lakshya; Mattioli, Cristina; Aubel, Dominique; Hajjar-Garreau, Samar et al.

Covalent Functionalization by Cycloaddition Reactions of Pristine Defect-Free Graphene

Part of ACS Nano, p. 627-634, 2017.

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Tian, Li-Yun; Ye, Li-Hua; Hu, Qing-Miao; Lu, Song et al.

CPA descriptions of random Cu-Au alloys in comparison with SQS approach

Part of Computational materials science, p. 302-309, 2017.

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Yuldashev, Sh. U.; Yunusov, Z. A.; Kwon, Y. H.; Lee, S. H. et al.

Critical behavior of the resistivity of GaMnAs near the Curie temperature

Part of Solid State Communications, p. 38-41, 2017.

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Geilhufe, R. Matthias; Borysov, Stanislav S.; Bouhon, Adrien; Balatsky, Alexander V.

Data Mining for Three-Dimensional Organic Dirac Materials: Focus on Space Group 19

Part of Scientific Reports, 2017.

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Elgammal, Karim; Hugosson, Hakan W.; Smith, Anderson D.; Rasander, Mikael et al.

Density functional calculations of graphene-based humidity and carbon dioxide sensors: effect of silica and sapphire substrates

Part of Surface Science, p. 23-30, 2017.

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Ebadi, Mahsa; Lacey, Matthew; Brandell, Daniel; Araujo, Carlos Moyses

Density Functional Theory Modeling the Interfacial Chemistry of the LiNO3 Additive for Lithium-Sulfur Batteries by Means of Simulated Photoelectron Spectroscopy

Part of The Journal of Physical Chemistry C, p. 23324-23332, 2017.

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Banerjee, Hrishit; Chakraborty, Sudip; Saha-Dasgupta, Tanusri

Design and Control of Cooperativity in Spin-Crossover in Metal-Organic Complexes: A Theoretical Overview

Part of INORGANICS, 2017.

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Araujo, Rafael B.; Banerjee, Amitava; Panigrahi, Puspamitra; Yang, Li et al.

Designing strategies to tune reduction potential of organic molecules for sustainable high capacity batteries application

Part of Journal of Materials Chemistry A, p. 4430-4454, 2017.

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Lin, J.; Zhong, X. Y.; Song, C.; Rusz, Jan et al.

Detection of magnetic circular dichroism in amorphous materials utilizing a single-crystalline overlayer

Part of PHYSICAL REVIEW MATERIALS, 2017.

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Espinosa-Garcia, W. F.; Osorio-Guillen, J. M.; Araujo, Carlos Moyses

Dimension-dependent band alignment and excitonic effects in graphitic carbon nitride: a many-body perturbation and time-dependent density functional theory study

Part of RSC Advances, p. 44997-45002, 2017.

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Triana, Carlos A.; Araujo, Carlos Moyses; Ahuja, Rajeev; Niklasson, Gunnar A. et al.

Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides

Part of Scientific Reports, 2017.

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Awoga, Oladunjoye; Björnson, Kristofer; Black-Schaffer, Annica M.

Disorder robustness and protection of Majorana bound states in ferromagnetic chains on conventional superconductors

Part of Physical Review B, 2017.

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Chen, Cong; Tao, Zhensheng; Carr, Adra; Matyba, Piotr et al.

Distinguishing attosecond electron-electron scattering and screening in transition metals

Part of Proceedings of the National Academy of Sciences of the United States of America, p. E5300-E5307, 2017.

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Araujo, Rafael Barros Neves de; Banerjee, Amitava; Ahuja, Rajeev

Divulging the Hidden Capacity and Sodiation Kinetics of Na_xC₆Cl₄O₂: A High Voltage Organic Cathode for Sodium Rechargeable Batteries

Part of The Journal of Physical Chemistry C, p. 14027-14036, 2017.

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Awoga, Oladunjoye A.; Bouhon, Adrien; Black-Schaffer, Annica M.

Domain walls in a chiral d-wave superconductor on the honeycomb lattice

Part of Physical Review B, 2017.

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Watcharatharapong, Teeraphat; Sundaram, Manickam Minakshi; Chakraborty, Sudip; Li, Dan et al.

Effect of Transition Metal Cations on Stability Enhancement for Molybdate-Based Hybrid Supercapacitor

Part of ACS Applied Materials and Interfaces, p. 17977-17991, 2017.

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Li, Xiaoqing; Schönecker, Stephan; Zhao, Jijun; Vitos, Levente et al.

Elastic anharmonicity of bcc Fe and Fe-based random alloys from first-principles calculations

Part of Physical Review B, 2017.

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Dong, Zhihua; Schonecker, Stephan; Chen, Dengfu; Li, Wei et al.

Elastic properties of paramagnetic austenitic steel at finite temperature: Longitudinal spin fluctuations in multicomponent alloys

Part of Physical Review B, 2017.

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de Souza, Fabio A. L.; Amorim, Rodrigo G.; Scopel, Wanderla L.; Scheicher, Ralph H.

Electrical detection of nucleotides via nanopores in a hybrid graphene/h-BN sheet

Part of Nanoscale, p. 2207-2212, 2017.

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Xie, Ling; Jarolimek, Karol; Kocevski, Vancho; Rusz, Jan et al.

Electron tomography analysis of 3D interfacial nanostructures appearing in annealed Si rich SiC films

Part of Nanoscale, p. 6703-6710, 2017.

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Rodrigues, Debora C. M.

Electronic Structure and Atomistic Spin Dynamics of Nanostructured Materials

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Totani, R.; Grazioli, C.; Zhang, T.; Bidermane, I. et al.

Electronic structure investigation of biphenylene films

Part of Journal of Chemical Physics, 2017.

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Yamaoka, Hitoshi; Thunström, Patrik; Tsujii, Naohito; Katoh, Kenichi et al.

Electronic structure of ferromagnetic heavy fermion, YbPdSi, YbPdGe, and YbPtGe studied by photoelectron spectroscopy, x-ray emission spectroscopy, and DFT plus DMFT calculations

Part of Journal of Physics, 2017.

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Kanski, J.; Ilver, L.; Karlsson, K.; Ulfat, I. et al.

Electronic structure of (Ga, Mn) As revisited

Part of New Journal of Physics, 2017.

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Gond, Ritambhara; Meena, Sher Singh; Yusuf, S. M.; Shukla, Vivekanand et al.

Enabling the Electrochemical Activity in Sodium Iron Metaphosphate [NaFe(PO3)(3)] Sodium Battery Insertion Material: Structural and Electrochemical Insights

Part of Inorganic Chemistry, p. 5918-5929, 2017.

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Araújo, Rafael Barros Neves de

Energy Storage Materials: Insights From ab Initio Theory: Diffusion, Structure, Thermodynamics and Design.

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Ragupathi, V.; Safiq, M.; Panigrahi, P.; Hussain, Tanveer et al.

Enhanced electrochemical performance of LiMnBO3 with conductive glassy phase: a prospective cathode material for lithium-ion battery

Part of Ionics (Kiel), p. 1645-1653, 2017.

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von Malottki, S.; Dupe, B.; Bessarab, P. F.; Delin, Anna et al.

Enhanced skyrmion stability due to exchange frustration

Part of Scientific Reports, 2017.

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Salikhov, Ruslan; Reichel, Ludwig; Zingsem, B.; Abrudan, R. et al.

Enhanced spin–orbit coupling in tetragonally strained Fe–Co–B films

Part of Journal of Physics, 2017.

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Borlenghi, Simone; Iubini, Stefano; Lepri, Stefano; Fransson, Jonas

Entropy production for complex Langevin equations

Part of Physical review. E, 2017.

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Somphonsane, R.; Ramamoorthy, H.; He, G.; Nathawat, J. et al.

Evaluating the Sources of Graphene's Resistivity Using Differential Conductance

Part of Scientific Reports, 2017.

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Somphonsane, R.; Ramamoorthy, H.; He, G.; Nathawat, J. et al.

Evaluating the Sources of Graphene's Resistivity Using Differential Conductance

Part of Scientific Reports, 2017.

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Muduli, Subas Kumar; Varrla, Eswaraiah; Xu, You; Kulkarni, Sneha Avinash et al.

Evolution of hydrogen by few-layered black phosphorus under visible illumination

Part of Journal of Materials Chemistry A, p. 24874-24879, 2017.

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Bekaert, J.; Aperis, Alex; Partoens, B.; Oppeneer, Peter M. et al.

Evolution of multigap superconductivity in the atomically thin limit: Strain-enhanced three-gap superconductivity in monolayer MgB₂

Part of Physical Review B, 2017.

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Ivanov, Sergey A.; Bush, A. A.; Ritter, C.; Behtin, M. A. et al.

Evolution of the structural and multiferroic properties of PbFe2/3W1/3O3 ceramics upon Mn-doping

Part of Materials Chemistry and Physics, p. 218-232, 2017.

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Keshavarz, Samara; Kvashnin, Yaroslav O.; Rodrigues, Debora C. M.; Pereiro, Manuel et al.

Exchange interactions of CaMnO3 in the bulk and at the surface

Part of Physical Review B Condensed Matter, 2017.

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Naqvi, Syeda Rabab; Hussain, T.; Luo, Wei; Ahuja, Rajeev

Exploring Doping Characteristics of Various Adatoms on Single-Layer Stanene

Part of The Journal of Physical Chemistry C, p. 7667-7676, 2017.

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Pan, Fan; Chico, Jonathan; Delin, Anna; Bergman, Anders et al.

Extended spin model in atomistic simulations of alloys

Part of Physical Review B, 2017.

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Lizarraga, Raquel; Pan, Fan; Bergqvist, Lars; Holmström, Erik et al.

First Principles Theory of the hcp-fcc Phase Transition in Cobalt

Part of Scientific Reports, 2017.

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Li, Xiaoqing; Schönecker, Stephan

First-principles prediction of the stacking fault energy of gold at finite temperature

Part of Acta Materialia, p. 88-95, 2017.

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de Melo Rodrigues, Debora Carvalho; Pereiro, Manuel; Bergman, Anders; Eriksson, Olle et al.

First-principles theory of electronic structure and magnetism of Cr nano-islands on Pd(111)

Part of Journal of Physics, 2017.

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Yang, Xiao; Li, Huijian; Ahuja, Rajeev; Kang, Taewon et al.

Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure

Part of Scientific Reports, 2017.

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Bekaert, J.; Bignardi, L.; Aperis, Alex; van Abswoude, P. et al.

Free surfaces recast superconductivity in few-monolayer MgB₂: Combined first-principles and ARPES demonstration

Part of Scientific Reports, 2017.

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Zemen, J.; Mendive-Tapia, E.; Gercsi, Z.; Banerjee, Rudra et al.

Frustrated magnetism and caloric effects in Mn-based antiperovskite nitrides: Ab initio theory

Part of Physical Review B, 2017.

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Rusz, Jan; Lubk, Axel; Spiegelberg, Jakob; Tyutyunnikov, Dmitry

Fully nonlocal inelastic scattering computations for spectroscopical transmission electron microscopy methods

Part of Physical Review B, 2017.

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Dobrota, Ana S.; Pasti, Igor A.; Mentus, Slavko V.; Johansson, Börje et al.

Functionalized graphene for sodium battery applications: the DFT insights

Part of Electrochimica Acta, p. 185-195, 2017.

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Autieri, Carmine; Bouhon, Adrien; Sanyal, Biplab

Gap opening and large spin–orbit splitting in MX₂ (M = Mo,W; X = S,Se,Te) from the interplay between crystal field and hybridisations: insights from ab-initio theory

Part of Philosophical Magazine, p. 3381-3395, 2017.

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Flovik, Vegard; Qaiumzadeh, Alireza; Nandy, Ashis K.; Heo, Changhoon et al.

Generation of single skyrmions by picosecond magnetic field pulses

Part of Physical Review B, 2017.

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Bouhon, Adrien; Black-Schaffer, Annica M.

Global band topology of simple and double Dirac-point semimetals

Part of Physical Review B, 2017.

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Smith, Anderson D.; Elgammal, Karim; Fan, Xuge; Lemme, Max C. et al.

Graphene-based CO2 sensing and its cross-sensitivity with humidity

Part of RSC Advances, p. 22329-22339, 2017.

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Zusin, Dmitriy; Turgut, Emrah; Legut, Dominik; Carva, Karel et al.

Heisenberg vs. Stoner: Probing the Microscopic Picture of Ultrafast Demagnetization using High Harmonics

Part of 2017 Conference on Lasers and Electro-Optics (CLEO), 2017.

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Naqvi, Syeda Rabab; Rao, Gollu Sankar; Luo, Wei; Ahuja, Rajeev et al.

Hexagonal Boron Nitride (h-BN) Sheets Decorated with OLi, ONa, and Li2F Molecules for Enhanced Energy Storage

Part of ChemPhysChem, p. 513-518, 2017.

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Parlak, Onur; Mishra, Yogendra Kumar; Grigoriev, Anton; Mecklenburg, Matthias et al.

Hierarchical Aerographite nano-microtubular tetrapodal networks based electrodes as lightweight supercapacitor

Part of Nano Energy, p. 570-577, 2017.

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Parlak, O.; Kumar Mishra, Y.; Grigoriev, Anton; Mecklenburg, M. et al.

Hierarchical Aerographite nano-microtubular tetrapodal networks based electrodes as lightweight supercapacitor

Part of Nano Energy, p. 570 570-577 577, 2017.

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Singh, Deobrat; Gupta, Sanjeev K.; Sonvane, Yogesh; Ahuja, Rajeev

High performance material for hydrogen storage: Graphenelike Si2BN solid

Part of International journal of hydrogen energy, p. 22942-22952, 2017.

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Parhizgar, Fariborz; Black-Schaffer, Annica M.

Highly tunable time-reversal-invariant topological superconductivity in topological insulator thin films

Part of Scientific Reports, 2017.

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Adler, Severino

Hubbard to Falicov-Kimball-a DMFT[DMRG] study

2017.

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Tian, Fuyang; Wang, Yang; Vitos, Levente

Impact of aluminum doping on the thermo-physical properties of refractory medium-entropy alloys

Part of Journal of Applied Physics, 2017.

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Grånäs, Oscar; Kolesov, Grigory; Kaxiras, Efthimios

Impact of Vibrations and Electronic Coherence on Electron Transfer in Flat Molecular Wires

Part of MRS Advances, p. 811-816, 2017.

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Gutic, Sanjin J.; Dobrota, Ana S.; Leetmaa, Mikael; Skorodumova, Natalia. V. et al.

Improved catalysts for hydrogen evolution reaction in alkaline solutions through the electrochemical formation of nickel-reduced graphene oxide interface

Part of Physical Chemistry, Chemical Physics - PCCP, p. 13281-13293, 2017.

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Fu, Jie; Li, Xiaoqing; Johansson, Börje; Zhao, Jijun

Improved Finnis-Sinclair potential for vanadium-rich V-Ti-Cr ternary alloys

Part of Journal of Alloys and Compounds, p. 369-375, 2017.

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Mashkoori, Mahdi; Björnson, Kristofer; Black-Schaffer, Annica M.

Impurity bound states in fully gapped d-wave superconductors with subdominant order parameters

Part of Scientific Reports, 2017.

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Shiranzaei, Mahroo; Parhizgar, Fariborz; Fransson, Jonas; Cheraghchi, Hosein

Impurity scattering on the surface of topological-insulator thin films

Part of Physical Review B, 2017.

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Sivaraman, Ganesh; Amorim, Rodrigo G.; Scheicher, Ralph H.; Fyta, Maria

Insights into the detection of mutations and epigenetic markers using diamondoid-functionalized sensors

Part of RSC Advances, p. 43064-43072, 2017.

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Kuzmin, Mikhail; Lahtonen, Kimmo; Vuori, Leena; Sánchez-de-Armas, Rocío et al.

Investigation of the structural anisotropy in a self-assembling glycinate layer on Cu(100) by scanning tunneling microscopy and density functional theory calculations

Part of Applied Surface Science, p. 111-116, 2017.

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Wei, Xiao-Ping; Sun, Weiwei; Zhang, Ya-Ling; Sun, Xiao-Wei et al.

Investigations on electronic, Fermi surface, Curie temperature and optical properties of Zr2CoAl

Part of Journal of Solid State Chemistry, p. 97-104, 2017.

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Sjöqvist, Erik

Kvantdatorer - beräkningsmaskiner i landet annorlunda

Part of Annales Academiae Regiae Scientarium Upsaliensis, p. 69-75, 2017.

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Song, Hongquan; Tian, Fuyang; Hu, Qing-Miao; Vitos, Levente et al.

Local lattice distortion in high-entropy alloys

Part of PHYSICAL REVIEW MATERIALS, 2017.

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Theiler, Andreas

Localisation of Majorana fermions inferromagnetic impurity chains onspin-orbit coupled superconductors

2017.

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Rusz, Jan; Spiegelberg, Jakob; Muto, Shunsuke; Thersleff, Thomas et al.

Localization of magnetic circular dichroic spectra in transmission electron microscopy experiments with atomic plane resolution

Part of Physical Review B, 2017.

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Dong, Zhihua; Li, Wei; Chen, Dengfu; Schonecker, Stephan et al.

Longitudinal spin fluctuation contribution to thermal lattice expansion of paramagnetic Fe

Part of Physical Review B, 2017.

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Girovsky, Jan; Nowakowski, Jan; Ali, Md. Ehesan; Baljozovic, Milos et al.

Long-range ferrimagnetic order in a two-dimensional supramolecular Kondo lattice

Part of Nature Communications, 2017.

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El Hamri, M.; Bouhou, S.; Essaoudi, I.; Ainane, Abdelmajid et al.

Magnetic behaviors of a transverse spin-1/2 Ising cubic nanowire with core/shell structure

Part of Physica. B, Condensed matter, p. 51-60, 2017.

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Thonig, Danny; Eriksson, Olle; Pereiro, Manuel

Magnetic moment of inertia within the torque-torque correlation model

Part of Scientific Reports, 2017.

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Li, Mingkai; Long, Debing; Ahuja, Rajeev; He, Yunbin

Magnetic order and phase diagram of magnetic alloy system: MgxNi1-xO alloy

Part of Physica status solidi. B, Basic research, 2017.

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El Hamri, M.; Bouhou, S.; Essaoudi, I.; Ainane, Abdelmajid et al.

Magnetic Properties of a Diluted Transverse Spin-1 Ising Nanocube with a Longitudinal Crystal-Field

Part of INTERNATIONAL SYMPOSIUM ON CLUSTERS AND NANOMATERIALS, 2017.

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Hedlund, Daniel; Cedervall, Johan; Edström, Alexander; Werwinski, Miroslaw et al.

Magnetic properties of the Fe5SiB2−Fe5PB2 system

Part of Physical Review B, 2017.

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John, R.; Berritta, Marco; Hinzke, D.; Mueller, C. et al.

Magnetisation switching of FePt nanoparticle recording medium by femtosecond laser pulses

Part of Scientific Reports, 2017.

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Chimata, Raghuveer; Delczeg-Czirjak, Erna Krisztina; Szilva, Attila; Cardias, R. et al.

Magnetism and ultrafast magnetization dynamics of Co and CoMn alloys at finite temperature

Part of Physical review B, 2017.

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Edström, Alexander

Magnetocrystalline anisotropy of Laves phase Fe2Ta1-xWx from first principles: Effect of 3d-5d hybridization

Part of Physical Review B, 2017.

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Albaalbaky, Ahmed; Kvashnin, Yaroslav; Ledue, Denis; Patte, Renaud et al.

Magnetoelectric properties of multiferroic CuCrO2 studied by means of ab initio calculations and Monte Carlo simulations

Part of Physical Review B, 2017.

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Stamm, C.; Murer, C.; Berritta, Marco; Feng, J. et al.

Magneto-Optical Detection of the Spin Hall Effect in Pt and W Thin Films

Part of Physical Review Letters, 2017.

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Mertins, H-Ch.; Jansing, C.; Gilbert, M.; Krivenkov, M. et al.

Magneto-optical reflection spectroscopy on graphene/Co in the soft x-ray range

Part of Journal of Physics, Conference Series, 2017.

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Cayao, Jorge; San-Jose, Pablo; Black-Schaffer, Annica M.; Aguado, Ramon et al.

Majorana splitting from critical currents in Josephson junctions

Part of Physical Review B, 2017.

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Naqvi, S. Rabab; Hussain, T.; Panigrahi, P.; Luo, Wei et al.

Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping

Part of RSC Advances, p. 8598-8605, 2017.

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Oppeneer, Peter. M.

Materials Optics: Lighting Up Antiferromagnets

Part of Nature Photonics, p. 74-76, 2017.

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Watcharatharapong, Teeraphat; T-Thienprasert, Jiraroj; Barpanda, Prabeer; Ahuja, Rajeev et al.

Mechanistic study of Na-ion diffusion and small polaron formation in Kröhnkite Na₂Fe(SO₄)₂·2H₂O based cathode materials

Part of Journal of Materials Chemistry A, p. 21726-21739, 2017.

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Borlenghi, Simone; Mahani, M. R.; Fangohr, Hans; Franchin, M. et al.

Micromagnetic simulations of spin-torque driven magnetization dynamics with spatially resolved spin transport and magnetization texture

Part of Physical Review B, 2017.

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Fransson, Jonas; Thonig, Danny; Bessarab, P. F.; Bhattacharjee, S. et al.

Microscopic theory for coupled atomistic magnetization and lattice dynamics

Part of Physical Review Materials, 2017.

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Triana, Carlos A.; Araujo, C. Moyses; Ahuja, Rajeev; Niklasson, Gunnar A. et al.

Modeling of Electronic Properties of Amorphous Oxides

Part of Encyclopedia of Interfacial Chemistry, 2017.

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Ebadi, Mahsa; Costa, Luciano T.; Araujo, C. Moyses; Brandell, Daniel

Modelling the Polymer Electrolyte/Li-Metal Interface by Molecular Dynamics simulations

Part of Electrochimica Acta, p. 43-51, 2017.

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Rusz, Ján

Modified automatic term selection v2: A faster algorithm to calculate inelastic scattering cross-sections

Part of Ultramicroscopy, p. 20-25, 2017.

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Benhouria, Y.; Essaoudi, I.; Ainane, Abdelmajid; Ahuja, Rajeev et al.

Monte Carlo simulation of dielectric properties of a mixed spin-3/2 and spin-5/2 Ising ferrielectric nanowires

Part of Ferroelectrics (Print), p. 58-68, 2017.

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Kuzmanovski, Dushko; Black-Schaffer, Annica M.

Multiple odd-frequency superconducting states in buckled quantum spin Hall insulators with time-reversal symmetry

Part of Physical Review B, 2017.

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Dwibedi, Debasmita; Gond, Ritambhara; Dayamani, Allumolu; Araujo, Rafael B. et al.

Na2.32Co1.84(SO4)(3) as a new member of the alluaudite family of high-voltage sodium battery cathodes

Part of Dalton Transactions, p. 55-63, 2017.

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Liu, Zeliang; Li, Huijian; Fan, Changzeng; Luo, Wei

Necessary and sufficient elastic stability conditions in 21 quasicrystal Laue classes

Part of European journal of mechanics. A, Solids, p. 30-39, 2017.

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Olsson, Anders; Hellsing, Maja S.; Rennie, Adrian R.

New possibilities using additive manufacturing with materials that are difficult to process and with complex structures

Part of Physica Scripta, 2017.

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Kundu, Ashis; Ghosh, Srikrishna; Banerjee, Rudra; Ghosh, Subhradip et al.

New quaternary half-metallic ferromagnets with large Curie temperatures

Part of Scientific Reports, 2017.

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Cayao, Jorge; Black-Schaffer, Annica M.

Odd-frequency superconducting pairing and subgap density of states at the edge of a two-dimensional topological insulator without magnetism

Part of Physical Review B, 2017.

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Komendova, Lucia; Black-Schaffer, Annica M.

Odd-Frequency Superconductivity in Sr2RuO4 Measured by Kerr Rotation

Part of Physical Review Letters, 2017.

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Shalaby, Mostafa; Vicario, Carlo; Giorgianni, Flavio; Donges, Andreas et al.

Off-resonant magnetization dynamics in Co, Fe and Ni thin films driven by an intense single-cycle THz field

Part of 2017 Conference on Lasers and Electro-Optics (CLEO), 2017.

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Shalaby, Mostafa; Vicario, Carlo; Donges, Andreas; Carva, Karel et al.

Off-resonant magnetization dynamics in ferromagnetic thin films initiated by ultrastrong THz field

Part of 2017 Conference on Lasers and Electro-Optics Europe & European Quantum Electronics Conference (CLEO/Europe-EQEC), 2017.

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Shalaby, Mostafa; Vicario, Carlo; Donges, Andreas; Carva, Karel et al.

Off-resonant magnetization dynamics in ferromagnetic thin films initiated by ultrastrong THz field

Part of Proceedings - 2017 CONFERENCE ON LASERS AND ELECTRO-OPTICS EUROPE & EUROPEAN QUANTUM ELECTRONICS CONFERENCE (CLEO/EUROPE-EQEC) (Optical Society of America, 2017), 2017.

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Hinnemo, Malkolm; Zhao, Jie; Ahlberg, Patrik; Hägglund, Carl et al.

On Monolayer Formation of Pyrenebutyric Acid on Graphene

Part of Langmuir, p. 3588-3593, 2017.

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Reichel, Ludwig; Edström, Alexander; Pohl, Darius; Rusz, Jan et al.

On the origin of perpendicular magnetic anisotropy in strained Fe-Co(-X) films

Part of Journal of Physics D, 2017.

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Boeije, M. F. J.; Delczeg-Czirjak, Erna Krisztina; van Dijk, N. H.; Eriksson, Olle et al.

On the phase stability of CaCu₅-type compounds

Part of Journal of Alloys and Compounds, p. 549-554, 2017.

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Žguns, Pjotrs A.; Ruban, Andrei V.; Skorodumova, Natalia V.

Ordering and phase separation in Gd-doped ceria: a combined DFT, cluster expansion and Monte Carlo study

Part of Physical Chemistry, Chemical Physics - PCCP, p. 26606-26620, 2017.

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Nilsson, Johan O.; Leetmaa, Mikael; Vekilova, Olga Yu.; Simak, Sergei I. et al.

Oxygen diffusion in ceria doped with rare-earth elements

Part of Physical Chemistry, Chemical Physics - PCCP, p. 13723-13730, 2017.

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Sun, Xun; Zhang, Hualei; Lu, Song; Ding, Xiangdong et al.

Phase selection rule for Al-doped CrMnFeCoNi high-entropy alloys from first-principles

Part of Acta Materialia, p. 366-374, 2017.

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Li, Chun-Mei; Johansson, Börje; Vitos, Levente

Physical mechanism of delta-delta '-epsilon phase stability in plutonium

Part of Scientific Reports, 2017.

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De Adhikari, Amrita; Oraon, Ramesh; Tiwari, Santosh Kumar; Jena, Naresh K. et al.

Polyaniline-Stabilized Intertwined Network-like Ferrocene/Graphene Nanoarchitecture for Supercapacitor Application

Part of Chemistry - An Asian Journal, p. 900-909, 2017.

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Ghosh, Biplab; Chakraborty, Sudip; Wei, Hao; Guet, Claude et al.

Poor Photovoltaic Performance of Cs₃Bi₂I₉: An Insight through First-Principles Calculations

Part of The Journal of Physical Chemistry C, p. 17062-17067, 2017.

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Tian, Fuyang; Varga, Lajos Karoly; Vitos, Levente

Predicting single phase CrMoWX high entropy alloys from empirical relations in combination with first-principles calculations

Part of Intermetallics (Barking), p. 9-16, 2017.

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Wang, Peng; Jiang, Xue; Hu, Jun; Huang, Xiaoming et al.

Prediction of huge magnetic anisotropies in 5d transition metallocenes

Part of Journal of Physics, 2017.

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Söderlind, P.; Landa, A.; Locht, Inka L. M.; Åberg, D. et al.

Prediction of the new efficient permanent magnet SmCoNiFe3

Part of Physical Review B, 2017.

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Bouibes, A.; Zaoui, A.; Luo, Wei; Ahuja, Rajeev

Promising optical characteristics of zinc peroxide from first-principles investigation

Part of Solid State Communications, p. 6-9, 2017.

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Sjöqvist, Erik

Proposed neutron interferometry test of Berry's phase for a circulating planar spin

Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2017.

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Shukla, Vivekanand; Jena, Naresh K.; Grigoriev, Anton; Ahuja, Rajeev

Prospects of Graphene-hBN Heterostructure Nanogap for DNA Sequencing

Part of ACS Applied Materials and Interfaces, p. 39945-39952, 2017.

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Mirsakiyeva, Amina; Hugosson, Håkan W.; Crispin, Xavier; Delin, Anna

Quantum Molecular Dynamical Calculations of PEDOT 12-Oligomer and its Selenium and Tellurium Derivatives

Part of Journal of Electronic Materials, p. 3071-3075, 2017.

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Chakraborty, Sudip; Xie, Wei; Mathews, Niripan; Sherburne, Matthew et al.

Rational Design: A High-Throughput Computational Screening and Experimental Validation Methodology for Lead-Free and Emergent Hybrid Perovskites

Part of ACS ENERGY LETTERS, p. 837-845, 2017.

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Mondal, Ritwik

Relativistic theory of laser-induced magnetization dynamics

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Mondal, Ritwik; Berritta, Marco; Nandy, Ashis K.; Oppeneer, Peter M.

Relativistic theory of magnetic inertia in ultrafast spin dynamics

Part of Physical review B: covering condensed matter and materials physics, 2017.

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Li, Yunguo; Li, Yan-Ling; Sa, Baisheng; Ahuja, Rajeev

Review of two-dimensional materials for photocatalytic water splitting from a theoretical perspective

Part of Catalysis Science & Technology, p. 545-559, 2017.

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Qian, Zhao; Guo, Weimin; Jiang, Guanzhong; Xu, Shaokun et al.

Revisiting Mg-Mg2Ni System from Electronic Perspective

Part of METALS, 2017.

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Xu, Guofu; Zhao, P.Z.; Tong, Dianmin; Sjöqvist, Erik

Robust paths to realize nonadiabatic holonomic gates

Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2017.

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Kotmool, Komsilp; Chakraborty, Sudip; Bovornratanaraks, Thiti; Ahuja, Rajeev

Role of relativity in high-pressure phase transitions of thallium

Part of Scientific Reports, 2017.

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Zhao, P.Z.; Cui, Xiao-Dan; Xu, Guofu; Sjöqvist, Erik et al.

Rydberg-atom-based scheme of nonadiabatic geometric quantum computation

Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2017.

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Nordlund, Michael; Bhandary, Sumanta; Sanyal, Biplab; Almqvist, Nils et al.

Selective Self-Assembly of Few-Layer Graphene on Piezoelectric Polymer

2017.

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Chafai, A.; Dujardin, F.; Essaoudi, I.; Ainane, A. et al.

Shallow donor inside core/shell spherical nanodot: Effect of nanostructure size and dielectric environment on energy spectrum

Part of Superlattices and Microstructures, p. 976-982, 2017.

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Mondal, Ritwik; Berritta, Marco; Oppeneer, Peter M.

Signatures of relativistic spin-light coupling in magneto-optical pump-probe experiments

Part of Journal of Physics, 2017.

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Zeiger, Paul Michel

Simulation of High-Angle Annular Dark Field Images of Crystals

2017.

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Buzzi, Michele; Makita, Mikako; Howald, Ludovic; Kleibert, Armin et al.

Single-shot Monitoring of Ultrafast Processes via X-ray Streaking at a Free Electron Laser

Part of Scientific Reports, 2017.

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Zhao, P.Z.; Xu, Guofu; Ding, Q.M.; Sjöqvist, Erik et al.

Single-shot realization of nonadiabatic holonomic quantum gates in decoherence-free subspaces

Part of Physical Review A: covering atomic, molecular, and optical physics and quantum information, 2017.

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Bouhou, S.; El Hamri, M.; Essaoudi, I.; Ainane, Abdelmajid et al.

Some hysteresis loop features of 2D magnetic spin-1 Ising nanoparticle: shape lattice and single-ion anisotropy effects

Part of Zhongguó wùli xuékan, p. 2224-2235, 2017.

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Hofherr, M.; Maldonado, Pablo; Schmitt, O.; Berritta, Marco et al.

Speed and efficiency of femtosecond spin current injection into a nonmagnetic material

Part of Physical Review B, 2017.

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Bondarenko, N.; Kvashnin, Y.; Chico, J.; Bergman, A. et al.

Spin-polaron formation and magnetic state diagram in La-doped CaMnO3

Part of Physical Review B, 2017.

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Cornils, L.; Kamlapure, A.; Zhou, L.; Pradhan, Saurabh et al.

Spin-Resolved Spectroscopy of the Yu-Shiba-Rusinov States of Individual Atoms

Part of Physical Review Letters, 2017.

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Ji, Cheng; Goncharov, Alexander F.; Shukla, Vivekanand; Jena, Naresh K. et al.

Stability of Ar(H₂)₂ to 358 GPa

Part of Proceedings of the National Academy of Sciences of the United States of America, p. 3596-3600, 2017.

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Lu, Song; Li, Ruihuan; Kadas, Krisztina; Zhang, Hualei et al.

Stacking fault energy of C-alloyed steels: The effect of magnetism

Part of Acta Materialia, p. 72-81, 2017.

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Hou, Ling; Li, Wei-Dong; Wang, Fangwei; Eriksson, Olle et al.

Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations

Part of Physical Review B, 2017.

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Wang, Richard B.; Koerbel, Sabine; Saha, Santanu; Botti, Silvana et al.

Structure and Optical Properties of Small (TiO2)(n) Nanoparticles, n=21-24

Part of The Journal of Physical Chemistry C, p. 9528-9536, 2017.

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Jain, Anupriya; Jain, Anita; Panwar, Sanjay; Singh, Rajan et al.

Studies of hypro-mellose (HPMC) functionalized ZnS:Mn fluorescent quantum dots

Part of Journal of materials science. Materials in electronics, p. 1931-1937, 2017.

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Shibuya, Taizo; Yasuoka, Kenji; Mirbt, Susanne; Sanyal, Biplab

Subsurface Polaron Concentration As a Factor in the Chemistry of Reduced TiO2 (110) Surfaces

Part of The Journal of Physical Chemistry C, p. 11325-11334, 2017.

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Björnson, Kristofer; Balatsky, Alexander V.; Black-Schaffer, Annica M.

Superconducting order parameter π-phase shift in magnetic impurity wires

Part of Physical Review B, 2017.

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Walbruhl, Martin; Blomqvist, Andreas; Korzhavyi, Pavel A.; Araujo, Carlos Moyses

Surface gradients in cemented carbides from first-principles-based multiscale modeling: Atomic diffusion in liquid Co

Part of International journal of refractory metals & hard materials, p. 174-179, 2017.

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Mirsakiyeva, Amina; Hugosson, Håkan W.; Linares, Mathieu; Delin, Anna

Temperature dependence of band gaps and conformational disorder in PEDOT and its selenium and tellurium derivatives: Density functional calculations

Part of Journal of Chemical Physics, 2017.

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Spiegelberg, Jakob; Rusz, Jan; Pelckmans, Kristiaan

Tensor decompositions for the analysis of atomic resolution electron energy loss spectra

Part of Ultramicroscopy, p. 36-45, 2017.

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Lee, Jee-Yong; Koo, Yang Mo; Lu, Song; Vitos, Levente et al.

The behaviour of stacking fault energy upon interstitial alloying

Part of Scientific Reports, 2017.

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Cardias, R.; Szilva, Attila; Bergman, Anders; Di Marco, Igor et al.

The Bethe-Slater curve revisited; new insights from electronic structure theory

Part of Scientific Reports, 2017.

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Shukla, Vivekanand; Araujo, Rafael Barros Neves de; Jena, Naresh K.; Ahuja, Rajeev

The Curious Case of Two Dimensional Si₂BN: A High-capacity Battery Anode Material

Part of Nano Energy, p. 251-260, 2017.

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Mooij, Lennard; Huang, Wen; Droulias, Sotirios A.; Johansson, Robert et al.

The influence of site occupancy on diffusion of hydrogen in vanadium

Part of Physical Review B, 2017.

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Bengtson, Charlotta; Sjöqvist, Erik

The role of quantum coherence in dimer and trimer excitation energy transfer

Part of New Journal of Physics, 2017.

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Migas, D. B.; Shaposhnikov, V. L.; Borisenko, V. E.; Skorodumova, Natalia V.

The Surface Energy and Band Structure of gamma-WO3 Thin Films

Part of Science of Advanced Materials, p. 469-474, 2017.

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Spiegelberg, Jakob; Rusz, Jan; LEIFER, KLAUS; Thersleff, Thomas

The usage of data compression for the background estimation of electron energy loss spectra

Part of Ultramicroscopy, p. 117-122, 2017.

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Long, Debing; Li, Mingkai; Luo, Minghai; Zhu, Jiakun et al.

Theoretical investigation on thermodynamic properties of ZnO1-Te-x(x) alloys

Part of MATERIALS RESEARCH EXPRESS, 2017.

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Locht, Inka L. M.

Theoretical methods for the electronic structure and magnetism of strongly correlated materials

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Lüder, Johann; Schött, Johan; Brena, Barbara; Haverkort, Maurits W. et al.

Theory of L-edge spectroscopy of strongly correlated systems

Part of Physical Review B, 2017.

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Szilva, Attila; Thonig, Danny; Bessarab, P. F.; Kvashnin, Yaroslav et al.

Theory of noncollinear interactions beyond Heisenberg exchange: Applications to bcc Fe

Part of Physical Review B, 2017.

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Maldonado, Pablo; Carva, Karel; Flammer, Martina; Oppeneer, Peter M.

Theory of out-of-equilibrium ultrafast relaxation dynamics in metals

Part of Physical Review B, 2017.

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Huang, Shuo; Vida, Ádám; Heczel, Anita; Holmström, Erik et al.

Thermal Expansion, Elastic and Magnetic Properties of FeCoNiCu-Based High-Entropy Alloys Using First-Principle Theory

Part of JOM, p. 2107-2112, 2017.

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Huang, Shuo; Vida, Adam; Li, Wei; Molnar, David et al.

Thermal expansion in FeCrCoNiGa high-entropy alloy from theory and experiment

Part of Applied Physics Letters, 2017.

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Geilhufe, R. Matthias; Bouhon, Adrien; Borysov, Stanislav S.; Balatsky, Alexander V.

Three-dimensional organic Dirac-line materials due to nonsymmorphic symmetry: A data mining approach

Part of Physical Review B, 2017.

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Hasan, Mehedi; Yudin, Dmitry; Iorsh, Ivan; Eriksson, Olle et al.

Topological edge-state engineering with high-frequency electromagnetic radiation

Part of Physical Review B, 2017.

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Shukla, Vivekanand; Wärnå, John; Jena, Naresh K.; Grigoriev, Anton et al.

Toward the Realization of 2D Borophene Based Gas Sensor

Part of The Journal of Physical Chemistry C, p. 26869-26876, 2017.

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Thersleff, Thomas; Muto, Shunsuke; Werwinski, Miroslaw; Spiegelberg, Jakob et al.

Towards sub-nanometer real-space observation of spin and orbital magnetism at the Fe/MgO interface

Part of Scientific Reports, 2017.

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Hammar, Henning; Fransson, Jonas

Transient spin dynamics in a single-molecule magnet

Part of Physical Review B, 2017.

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Hosen, M. Mofazzel; Dimitri, Klauss; Belopolski, Ilya; Maldonado, Pablo et al.

Tunability of the topological nodal-line semimetal phase in ZrSiX-type materials (X = S, Se, Te)

Part of Physical Review B, 2017.

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Alwan, Seif

Tunable Fano Resonance in Double Quantum Dot Systems

2017.

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Borla, Umberto

Tuning of Majorana fermions in a π-phase Josephson junction along the edge of quantum spin Hall insulatorPhys. Rev. B 97, 014507 – Published 11 January 2018

2017.

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Wenyue, Zhao; Wei, Li; Zhimei, Sun; Shengkai, Gong et al.

Tuning the plasticity of Ni-Mo solid solution in Ni-based superalloys by ab initio calculations

Part of Materials & design, p. 100-107, 2017.

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Löthman, Tomas; Black-Schaffer, Annica M.

Universal phase diagrams with superconducting domes for electronic flat bands

Part of Physical Review B, 2017.

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Spiegelberg, Jakob; Muto, Shunsuke; Ohtsuka, Masahiro; Pelckmans, Kristiaan et al.

Unmixing hyperspectral data by using signal subspace sampling

Part of Ultramicroscopy, p. 205-211, 2017.

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Li, Jibiao; Ahuja, Rajeev

Unsaturated surface in CO saturation

Part of Surface and Interface Analysis, p. 892-897, 2017.

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Metsanurk, Erki; Tamm, Artur; Aabloo, A.; Klintenberg, Mattias et al.

Vacancies at the Cu-Nb semicoherent interface

Part of Modelling and Simulation in Materials Science and Engineering, 2017.

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Brumboiu, Iulia Emilia; Prokopiou, Georgia; Kronik, Leeor; Brena, Barbara

Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional

Part of Journal of Chemical Physics, 2017.

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Philippe, Bertrand; Jacobsson, T. Jesper; Correa-Baena, Juan-Pablo; Jena, Naresh K. et al.

Valence Level Character in a Mixed Perovskite Material and Determination of the Valence Band Maximum from Photoelectron Spectroscopy: Variation with Photon Energy

Part of The Journal of Physical Chemistry C, p. 26655-26666, 2017.

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Singh, Deobrat; Gupta, Sanjeev K.; Sonvane, Yogesh; Kumar, Ashok et al.

2D-HfS2 as an efficient photocatalyst for water splitting

Part of Catalysis Science & Technology, p. 6605-6614, 2016.

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Dobrota, Ana S.; Pasti, Igor A.; Mentus, Slavko V.; Skorodumova, Natalia V.

A general view on the reactivity of the oxygen-functionalized graphene basal plane

Part of Physical Chemistry, Chemical Physics - PCCP, p. 6580-6586, 2016.

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Sun, Weiwei; Li, Yunguo; Wang, Baotian; Jiang, Xue et al.

A new 2D monolayer BiXene, M2C (M = Mo, Tc, Os)

Part of Nanoscale, p. 15753-15762, 2016.

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Arnalds, Unnar B.; Chico, Jonathan; Stopfel, Henry; Kapaklis, Vassilios et al.

A new look on the two-dimensional Ising model: thermal artificial spins

Part of New Journal of Physics, 2016.

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Koumpouras, Konstantinos; Bergman, Anders; Eriksson, Olle; Yudin, Dmitry

A spin dynamics approach to solitonics

Part of Scientific Reports, 2016.

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Esteban Puyuelo, Raquel

A Study of Atomic Diffusion from First Principles Theory

2016.

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El Hamri, M.; Bouhou, S.; Essaoudi, I.; Ainane, A. et al.

A theoretical study of the hysteresis behaviors of a transverse spin-1/2 Ising nanocube

Part of Journal of Magnetism and Magnetic Materials, p. 30-38, 2016.

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Li, Xiaojie; Schonecker, Stephan; Li, Ruihuan; Li, Xiaoqing et al.

Ab initio calculations of mechanical properties of bcc W-Re-Os random alloys: effects of transmutation of W

Part of Journal of Physics, 2016.

DOI To DiVA