Publications

  • Pereira de Carvalho, Rodrigo; Marchiori, Cleber F. N.; Brandell, Daniel; Araujo, Moyses

    Artificial intelligence driven in-silico discovery of novel organic lithium-ion battery cathodes

    Part of Energy Storage Materials, p. 313-325, 2022.

    Open access
  • Oppeneer, Peter M.; Kapaklis, Vassilios

    Plasmonic lasers turn magnetic

    Part of Nature Photonics, p. 11-13, 2022.

  • Ye, Mingliang; Teng, Yuancheng; Zhao, Xiaofeng; Wang, Shanlin et al.

    Preparation and properties of situ-sintered SiC ceramics aided by ZnO-Al2O3-CaO

    Part of Journal of Alloys and Compounds, 2022.

  • Li, Shaohan; Sun, Weiwei; Luo, Yi; Yu, Jin et al.

    Pushing the limit of thermal conductivity of MAX borides and MABs

    Part of Journal of Materials Science & Technology, p. 79-88, 2022.

  • Schröter, M.; Herper, Heike C.; Grünebohm, A.

    Tuning the magnetic phase diagram of Ni-Mn-Ga by Cr and Co substitution

    Part of Journal of Physics D, 2022.

    Open access
  • Panigrahi, Puspamitra; Sajjad, Muhammad; Singh, Deobrat; Hussain, Tanveer et al.

    Two-dimensional Nitrogenated Holey Graphene (C2N) monolayer based glucose sensor for diabetes mellitus

    Part of Applied Surface Science, 2022.

  • Mahida, H. R.; Singh, Deobrat; Sonvane, Yogesh; Ahuja, Rajeev et al.

    2D MgF2 nanosheet as a promising candidate for thermoelectric material

    Part of Materials today, p. 555-558, 2021.

  • de Groot, Frank M. F.; Elnaggar, Hebatalla; Frati, Federica; Wang, Ru-pan et al.

    2p x-ray absorption spectroscopy of 3d transition metal systems

    Part of Journal of Electron Spectroscopy and Related Phenomena, 2021.

    Open access
  • Bandyopadhyay, Arka; Majumdar, Arnab; Chowdhury, Suman; Ahuja, Rajeev et al.

    8-16-4 graphyne: Square-lattice two-dimensional nodal line semimetal with a nontrivial topological Zak index

    Part of Physical Review B, 2021.

  • Yang, Zhibiao; Sun, Jian; Lu, Song; Vitos, Levente

    A comparative study of solid-solution strengthening in Cr-Co-Ni complex concentrated alloys: The effect of magnetism

    Part of Computational materials science, 2021.

  • Mazurenko, V. V.; Kvashnin, Yaroslav O.; Lichtenstein, A. I.; Katsnelson, M. I.

    A DMI Guide to Magnets Micro-World

    Part of Journal of Experimental and Theoretical Physics, p. 506-516, 2021.

  • de Araujo, Luis O.; Neto, Alfredo L.; Scalon, Lucas; Rodrigues, Paula C. et al.

    A new CBD-CC-E spectral similarity scale for optimizing computer-simulated UV?vis spectra

    Part of Computational and Theoretical Chemistry, 2021.

  • Milikic, Jadranka; Martins, Marta; Dobrota, Ana S.; Bozkurt, Gamze et al.

    A Pt/MnV2O6 nanocomposite for the borohydride oxidation reaction

    Part of Journal of Energy Chemistry, p. 428-436, 2021.

  • Michaud, Jérôme; Mäkinen, Ilkka Henrik; Szilva, Attila; Frisk, Emil

    A spatial analysis of parliamentary elections in Sweden 1985-2018

    Part of APPLIED NETWORK SCIENCE, 2021.

    Open access
  • Hassan, Sk Sarif; Aljabali, Alaa A. A.; Panda, Pritam Kumar; Ghosh, Shinjini et al.

    A unique view of SARS-CoV-2 through the lens of ORF8 protein

    Part of Computers in Biology and Medicine, 2021.

    Open access
  • Novko, Dino; Lyon, Keenan; Mowbray, Duncan J.; Despoja, Vito

    Ab initio study of electromagnetic modes in two-dimensional semiconductors: Application to doped phosphorene

    Part of Physical Review B, 2021.

  • Vishina, Alena; Eriksson, Olle; Vekilova, Olga Yu; Bergman, Anders et al.

    Ab-initio study of the electronic structure and magnetic properties of Ce2Fe17

    Part of Journal of Alloys and Compounds, 2021.

    Open access
  • Jin, Wentao; Chen, Guangde; Duan, Xiangyang; Araujo, C. Moyses et al.

    Absolute surface energies of wurtzite (101‾1) surfaces and the instability of the cation-adsorbed surfaces of II-VI semiconductors

    Part of Applied Physics Letters, 2021.

  • Gregefalk, Anton

    Adiabatic Shortcut to Geometric Quantum Computation in Noiseless Subsystems

    2021.

    Open access
  • Grenz, P. J.; Thonig, Danny; Holtmann, M.; Miyamoto, K. et al.

    Adlayer influence on Dirac-type surface state at W(110)

    Part of Journal of Physics, 2021.

    Open access
  • Ayatollahi, Azadeh; Roknabadi, Mahmood Rezaee; Behdani, Mohammad; Shahtahmassebi, Nasser et al.

    Adsorption characteristics of amino acids on graphene and germanene using dispersion-corrected density functional theory

    Part of Physica. E, Low-Dimensional systems and nanostructures, 2021.

  • Kumar, P. Anil; Lashgari, Koroush; Naim Katea, Sarmad; Karis, Olof et al.

    All-alkoxide based deposition and properties of a multilayer La0.67Sr0.33MnO3/CoFe2O4/La0.67Sr0.33MnO3 film

    Part of European Journal of Inorganic Chemistry, p. 1736-1744, 2021.

    Open access
  • Tian, Li-Yun; Gutfleisch, Oliver; Eriksson, Olle; Vitos, Levente

    Alloying effect on the order-disorder transformation in tetragonal FeNi

    Part of Scientific Reports, 2021.

    Open access
  • Verma, Suresh K.; Thirumurugan, A.; Panda, Pritam Kumar; Patel, P. et al.

    Altered electrochemical properties of iron oxide nanoparticles by carbon enhance molecular biocompatibility through discrepant atomic interaction

    Part of MATERIALS TODAY BIO, 2021.

    Open access
  • Schäfer, Rudolf; Oppeneer, Peter M.; Ognev, Alexey V.; Samardak, Alexander S. et al.

    Analyzer-free, intensity-based, wide-field magneto-optical microscopy

    Part of Applied Physics Reviews, 2021.

    Open access
  • Yuan, Ya-Hua; Duan, Yu-Xia; Rusz, Ján; Zhang, Chen et al.

    Angle-resolved photoemission spectroscopy view on the nature of Ce 4f electrons in the antiferromagnetic Kondo lattice CePd5Al2

    Part of Physical Review B, 2021.

  • Benito Llorens, José; Herrera, Edwin; Barrena, Víctor; Wu, Beilun et al.

    Anisotropic superconductivity in the spin-vortex antiferromagnetic superconductor CaK(Fe0.95Ni0.05)4As4

    Part of Physical Review B, 2021.

  • Unikandanunni, Vivek; Medapalli, Rajasekhar; Fullerton, Eric E.; Carva, Karel et al.

    Anisotropic ultrafast spin dynamics in epitaxial cobalt

    Part of Applied Physics Letters, 2021.

    Open access
  • Dhakal, Gyanendra; Cheenicode Kabeer, Fairoja; Pathak, Arjun K.; Kabir, Firoza et al.

    Anisotropically large anomalous and topological Hall effect in a kagome magnet

    Part of Physical Review B, 2021.

  • Rybakov, Filipp N.; Pervishko, Anastasiia; Eriksson, Olle; Babaev, Egor

    Antichiral ferromagnetism

    Part of Physical Review B, 2021.

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

    Antimonene Allotropes alpha- and beta-Phases as Promising Anchoring Materials for Lithium-Sulfur Batteries

    Part of Energy & Fuels, p. 9001-9009, 2021.

    Open access
  • Panigrahi, Puspamitra; Pal, Yash; Hussain, Tanveer; Ahuja, Rajeev

    Application of germanene monolayers as efficient anchoring material to immobilize lithium polysulfides in Li-S batteries

    Part of Applied Surface Science, 2021.

  • Cha, Gihoon; Hwang, Imgon; Hejazi, Seyedsina; Dobrota, Ana S. et al.

    As a single atom Pd outperforms Pt as the most active co-catalyst for photocatalytic H-2 evolution

    Part of ISCIENCE, 2021.

    Open access
  • Scalon, Lucas; Leithold Neto, Alfredo; Araujo, Luis O.; Zaioncz, Soraia et al.

    Assessing the Donor-Acceptor Nature and the Electrochemical Stability of a Fluorene-Diketopyrrolopyrrole-Thiophene-Based Copolymer

    Part of ACS APPLIED POLYMER MATERIALS, p. 4223-4233, 2021.

  • Yang, Zhibiao; Lu, Song; Tian, Yanzhong; Gu, Zijian et al.

    Assessing the magnetic order dependent gamma-surface of Cr-Co-Ni alloys

    Part of Journal of Materials Science & Technology, p. 66-74, 2021.

    Open access
  • Li, Zhuo; Lu, Jinlian; Jin, Lei; Rusz, Jan et al.

    Atomic Structure and Electron Magnetic Circular Dichroism of Individual Rock Salt Structure Antiphase Boundaries in Spinel Ferrites

    Part of Advanced Functional Materials, 2021.

    Open access
  • Elrashdy, Fatma; Tambuwala, Murtaza M.; Hassan, Sk Sarif; Adadi, Parise et al.

    Autoimmunity roots of the thrombotic events after COVID-19 vaccination

    Part of Autoimmunity Reviews, 2021.

  • Tsuppayakorn-aek, Prutthipong; Zhang, Jianbo; Luo, Wei; Ding, Yang et al.

    Bain Deformation Mechanism and Lifshitz Transition in Magnesium under High Pressure

    Part of Physica status solidi. B, Basic research, 2021.

  • Chikina, Alla; Christensen, Dennis, V; Borisov, Vladislav; Husanu, Marius-Adrian et al.

    Band-Order Anomaly at the gamma-Al2O3/SrTiO3 Interface Drives the Electron-Mobility Boost

    Part of ACS Nano, p. 4347-4356, 2021.

    Open access
  • Dai, Jingjing; Hu, Qingdan; Sun, Weiwei; Hu, Chunfeng et al.

    Behavior of intrinsic defects in BaF2 under uniaxial compressions: An ab initio investigation

    Part of Materials Today Communications, 2021.

  • Ortiz-Casas, Brandon; Galdamez-Martinez, Andres; Gutierrez-Flores, Jorge; Baca Ibanez, Andres et al.

    Bio-acceptable 0D and 1D ZnO nanostructures for cancer diagnostics and treatment

    Part of Materials Today, p. 533-569, 2021.

    Open access
  • Marattukalam, JJ.; Larsson, L.; Hjörvarsson, Björgvin; Ferraz, Natalia et al.

    Biocompatibility of an additively manufactured zirconium-based bulk metallic glass: Effect of surface roughness on osteoblastic cell response

    Part of Swedish Arena for Metal Additive Manufacturing 2021., 2021.

  • Sun, Xun; Lu, Song; Xie, Ruiwen; An, Xianghai et al.

    Can experiment determine the stacking fault energy of metastable alloys?

    Part of Materials & design, 2021.

    Open access
  • Deshpande, Swapnil S.; Deshpande, Mrinalini D.; Alhameedi, Khidhir; Ahuja, Rajeev et al.

    Carbon Nitride Monolayers as Efficient Immobilizers toward Lithium Selenides: Potential Applications in Lithium-Selenium Batteries

    Part of ACS Applied Energy Materials, p. 3891-3904, 2021.

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

    Cascade of replica bands in flat-band systems: Predictions for twisted bilayer graphene

    Part of Physical Review B, 2021.

    Open access
  • Fransson, Jonas

    Charge Redistribution and Spin Polarization Driven by Correlation Induced Electron Exchange in Chiral Molecules

    Part of Nano Letters, p. 3026-3032, 2021.

    Open access
  • Das, Tisita; Chakraborty, Sudip; Ahuja, Rajeev; Kawazoe, Yoshiyuki et al.

    Charge transfer driven interaction of CH4, CO2 and NH3 with TiS2 monolayer: Influence of vacancy defect

    Part of Catalysis Today, p. 189-195, 2021.

  • Murugesan, Chinnasamy; Panjalingam, Sathiya Priya; Lochab, Shubham; Rai, Rajeev Kumar et al.

    Cobalt tetraphosphate as an efficient bifunctional electrocatalyst for hybrid sodium-air batteries

    Part of Nano Energy, 2021.

  • Negi, Devendra; Singh, Deobrat; Ahuja, Rajeev; van Aken, Peter A.

    Coexisting commensurate and incommensurate charge ordered phases in CoO

    Part of Scientific Reports, 2021.

    Open access
  • Stolpp, Jan; Köhler, Thomas; Manmana, Salvatore R.; Jeckelmann, Eric et al.

    Comparative study of state-of-the-art matrix-product-state methods for lattice models with large local Hilbert spaces without U(1) symmetry

    Part of Computer Physics Communications, 2021.

  • Hait, Soumyarup; Husain, Sajid; Barwal, Vineet; Gupta, Nanhe Kumar et al.

    Comparison of high temperature growth versus post-deposition in situ annealing in attaining very low Gilbert damping in sputtered Co2FeAl Heusler alloy films

    Part of Journal of Magnetism and Magnetic Materials, 2021.

    Open access
  • Carvalho, P. C.; Miranda, I. P.; Klautau, A. B.; Bergman, Anders et al.

    Complex magnetic textures in Ni/Ir-n/Pt(111) ultrathin films

    Part of Physical Review Materials, 2021.

    Open access
  • Dai, Cheng-ren; Yang, Zhi-biao; Sun, Jian; Lu, Song et al.

    Composition and temperature dependence of α2 phase decomposition in high Nb-containing lamellar gamma-TiAl alloys: Experiments and first-principles calculations

    Part of Acta Materialia, 2021.

  • Haman, Zakaryae; Khossossi, Nabil; Kibbou, Moussa; Bouziani, Ilyas et al.

    Computational identification of efficient 2D Aluminium chalcogenides monolayers for optoelectronics and photocatalysts applications

    Part of Applied Surface Science, 2021.

  • Edin, Emil

    Computational Insights into Atomic Scale Wear Processes in Cemented Carbides

    Open access
  • Cayao, Jorge; Burset, Pablo

    Confinement-induced zero-bias peaks in conventional superconductor hybrids

    Part of Physical Review B, 2021.

  • Robert, Nilsson

    Constructing Numerical Methods For Solving The Guiding Equation In Bohmian Mechanics

    2021.

    Open access
  • Song, B. Q.; Xu, Mingyu; Borisov, Vladislav; Palasyuk, Olena et al.

    Construction of A-B heterolayer intermetallic crystals: Case studies of the 1144-phase TM-phosphides AB(TM)(4)P-4 (TM=Fe, Ru, Co, Ni)

    Part of Physical Review Materials, 2021.

  • Kamal, C.; Stenberg, Nader; Walle, Lars Erik; Ragazzon, Davide et al.

    Core-Level Binding Energy Reveals Hydrogen Bonding Configurations of Water Adsorbed on TiO2 (110) Surface

    Part of Physical Review Letters, 2021.

    Open access
  • Kamlapure, Anand; Cornils, Lasse; Zitko, Rok; Valentyuk, Maria et al.

    Correlation of Yu-Shiba-Rusinov States and Kondo Resonances in Artificial Spin Arrays on an s-Wave Superconductor

    Part of Nano Letters, p. 6748-6755, 2021.

    Open access
  • Lundstrom, Kenneth; Barh, Debmalya; Uhal, Bruce D.; Takayama, Kazuo et al.

    COVID-19 Vaccines and Thrombosis-Roadblock or Dead-End Street?

    Part of Biomolecules, 2021.

    Open access
  • Kibbou, M.; Haman, Z.; Bouziani, I.; Khossossi, Nabil et al.

    Cs2InGaX6 (X=Cl, Br, or I): Emergent Inorganic Halide Double Perovskites with enhanced optoelectronic characteristics

    Part of Current applied physics, p. 50-57, 2021.

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

    Curvature-induced effects in semiconducting alkaline-earth metal silicide nanotubes

    Part of Physica. E, Low-Dimensional systems and nanostructures, 2021.

  • Vishina, Alena; Hedlund, Daniel; Shtender, Vitalii; Delczeg-Czirjak, Erna K. et al.

    Data-driven design of a new class of rare-earth free permanent magnets

    Part of Acta Materialia, 2021.

    Open access
  • Wang, Shanlin; Zhao, Xiaofeng; Wu, Xian; Zhang, Qingyu et al.

    Design of Continuous Transport of the Droplet by the Contact-Boiling Regime

    Part of Langmuir, p. 553-560, 2021.

  • Verma, Suresh K.; Panda, Pritam Kumar; Kumari, Puja; Patel, Paritosh et al.

    Determining factors for the nano-biocompatibility of cobalt oxide nanoparticles: proximal discrepancy in intrinsic atomic interactions at differential vicinage

    Part of Green Chemistry, p. 3439-3458, 2021.

  • Ageev, Dmitry S.; Bagrov, Andrey A.; Iliasov, Askar A.

    Deterministic chaos and fractal entropy scaling in Floquet conformal field theories

    Part of Physical Review B, 2021.

    Open access
  • Parhizgar, Fariborz; Black-Schaffer, Annica M.

    Diamagnetic and paramagnetic Meissner effect from odd-frequency pairing in multiorbital superconductors

    Part of Physical Review B, 2021.

    Open access
  • Streib, Simon

    Difference between angular momentum and pseudoangular momentum

    Part of Physical Review B, 2021.

    Open access
  • Rowan-Robinson, Richard M.; Hurst, Jerome; Ciuciulkaite, Agne; Chioar, Ioan-Augustin et al.

    Direction-Sensitive Magnetophotonic Surface Crystals

    Part of Advanced Photonics Research, 2021.

  • Löthman, Tomas; Triola, Christopher; Cayao, Jorge; Black-Schaffer, Annica M.

    Disorder-robust p-wave pairing with odd-frequency dependence in normal metal-conventional superconductor junctions

    Part of Physical Review B, 2021.

    Open access
  • Lakhani, Krupa; Kansara, Shivam; Gupta, Sanjeev K.; Sonvane, Yogesh et al.

    Dissociation of air pollutants on the uniform surface of pentagonal BeP2

    Part of Applied Surface Science, 2021.

  • Cayao, Jorge; Black-Schaffer, Annica M.

    Distinguishing trivial and topological zero-energy states in long nanowire junctions

    Part of Physical Review B, 2021.

    Open access
  • Mi, Tran Yen; Khanh, Nguyen Duy; Ahuja, Rajeev; Tien, Nguyen Thanh

    Diverse structural and electronic properties of pentagonal SiC2 nanoribbons: A first-principles study

    Part of Materials Today Communications, 2021.

  • Majumdar, Arnab; Chowdhury, Suman; Ahuja, Rajeev

    Drastic reduction of thermal conductivity in hexagonal AX (A = Ga, In & Tl, X = S, Se & Te) monolayers due to alternative atomic configuration

    Part of Nano Energy, 2021.

    Open access
  • Sato, Takuma; Yu, Weichao; Streib, Simon; Bauer, Gerrit E. W.

    Dynamic magnetoelastic boundary conditions and the pumping of phonons

    Part of Physical Review B, 2021.

  • Esteban-Puyuelo, Raquel

    Dynamics of excited electronic states in functional materials

    Open access
  • Sahu, Mousam Charan; Mallik, Sameer Kumar; Sahoo, Sandhyarani; Gupta, Sanjeev K. et al.

    Effect of Charge Injection on the Conducting Filament of Valence Change Anatase TiO2 Resistive Random Access Memory Device

    Part of Journal of Physical Chemistry Letters, p. 1876-1884, 2021.

  • Alhanash, Mirna

    Effect of Electronic Exchange-Correlation Interaction in the Physics of Ion Insertion in Organic Salts

    2021.

    Open access
  • karabetoglu, Sevan; Ozturk, Z Fatih; Kaslilar, Ayse; Juhlin, C et al.

    Effect of Geological Formations on Thermal Performance Modelling of a Deep Borehole

    2021.

  • Karabetoglu, Sevan; Ozturk, Z. Fatih; Kaslilar, Ayse; Juhlin, Christopher et al.

    Effect of layered geological structures on borehole heat transfer

    Part of Geothermics, 2021.

    Open access
  • Schonecker, Stephan; Li, Wei; Vitos, Levente; Li, Xiaoqing

    Effect of strain on generalized stacking fault energies and plastic deformation modes in fcc-hcp polymorphic high-entropy alloys: A first-principles investigation

    Part of Physical Review Materials, 2021.

    Open access
  • Cavallo, Carmen; Calcagno, Giulio; Pereira de Carvalho, Rodrigo; Sadd, Matthew et al.

    Effect of the Niobium Doping Concentration on the Charge Storage Mechanism of Mesoporous Anatase Beads as an Anode for High-Rate Li-Ion Batteries

    Part of ACS Applied Energy Materials, p. 215-225, 2021.

    Open access
  • Köhler, Thomas; Stolpp, Jan; Paeckel, Sebastian

    Efficient and flexible approach to simulate low-dimensional quantum lattice models with large local Hilbert spaces

    Part of SciPost Physics, 2021.

    Open access
  • Löthman, Tomas; Triola, Christopher; Cayao, Jorge; Black-Schaffer, Annica M.

    Efficient numerical method for evaluating normal and anomalous time-domain equilibrium Green's functions in inhomogeneous systems

    Part of Physical Review B, 2021.

    Open access
  • Sahoo, Sandhyarani; Sahu, Mousam Charan; Mallik, Sameer Kumar; Sharma, Neha Kapila et al.

    Electric Field-Modulated Charge Transfer in Geometrically Tailored MoX2/WX2 (X = S, Se) Heterostructures

    Part of The Journal of Physical Chemistry C, p. 22360-22369, 2021.

    Open access
  • Levämäki, H.; Vitos, Levente

    Electron localization function implementation in the exact muffin-tin orbitals method

    Part of Physical Review B, 2021.

    Open access
  • Shukla, Vivekanand; Kumawat, Rameshwar L.; Jena, Naresh K.; Pathak, Biswarup et al.

    Electronic and Transport Properties of Bilayer Phosphorene Nanojunction: Effect of Paired Substitution Doping

    Part of ACS APPLIED ELECTRONIC MATERIALS, p. 733-742, 2021.

    Open access
  • Bouziani, I.; Haman, Z.; Kibbou, M.; Essaoudi, I. et al.

    Electronic, optical and thermoelectric properties of two-dimensional pentagonal SiGeC4 nanosheet for photovoltaic applications: First-principles calculations

    Part of Superlattices and Microstructures, 2021.

  • Alhanash, Mirna

    ELECTRONIC STRUCTURE AND THERMODYNAMIC PROPERTIES OF LI-IONINSERTION IN SULFONAMIDES COMPOUNDS AS ORGANIC HIGH-ENERGY DENSITY CATHODES

    2021.

    Open access
  • Vaskivskyi, Igor; Malik, Rameez Saeed; Salemi, Leandro; Turenne, Diego et al.

    Element-Specific Magnetization Dynamics in Co-Pt Alloys Induced by Strong Optical Excitation

    Part of The Journal of Physical Chemistry C, p. 11714-11721, 2021.

    Open access
  • Yang, Xiaoyong; Wärnå, John P.A.; Wang, Jing; Zhang, Ping et al.

    Enhanced overall water splitting under visible light of MoSSe vertical bar WSSe heterojunction by lateral interfacial engineering

    Part of Journal of Catalysis, p. 18-31, 2021.

  • Samantara, Aneeya K.; Das, Jiban K.; Ratha, Satyajit; Jena, Naresh K. et al.

    Enhanced Oxygen Evolution Reaction with a Ternary Hybrid of Patronite-Carbon Nanotube-Reduced Graphene Oxide: A Synergy between Experiments and Theory

    Part of ACS Applied Materials and Interfaces, p. 35828-35836, 2021.

  • Panigrahi, Puspamitra; Acharya, Dilip; Selvi, Sheeba Rathina; Ahuja, Rajeev et al.

    Enhancing energy storage efficiency of lithiated carbon nitride (C7N6) monolayers under co-adsorption of H-2 and CH4

    Part of International journal of hydrogen energy, p. 19988-19997, 2021.

  • Tsuppayakorn-aek, Prutthipong; Phansuke, Piya; Kaewtubtim, Pungtip; Ahuja, Rajeev et al.

    Enthalpy stabilization of superconductivity in an alloying S-P-H system: First-principles cluster expansion study under high pressure

    Part of Computational materials science, 2021.

  • Catalano, Francesco; Nilsson, Johan

    Equation of motion truncation scheme based on partial orthogonalization

    Part of European Physical Journal B, 2021.

    Open access
  • Michaud, Jérôme; Mäkinen, Ilkka Henrik; Frisk, Emil; Szilva, Attila

    Evolution of Spatial Political Community Structures in Sweden 1985–2018

    Part of Complex Networks & Their Applications IX, p. 275-285, 2021.

  • Streib, Simon; Szilva, Attila; Borisov, Vladislav; Pereiro, Manuel et al.

    Exchange constants for local spin Hamiltonians from tight-binding models

    Part of Physical Review B, 2021.

    Open access
  • Yang, Xiao-Yong; Hussain, Tanveer; Wärnå, John; Xu, Zhitong et al.

    Exploring Janus MoSSe monolayer as a workable media for SOF6 decompositions sensing based on DFT calculations

    Part of Computational materials science, 2021.

  • Schrodi, Fabian; Cheenicode Kabeer, Fairoja; Aperis, Alex; Oppeneer, Peter M.

    Exploring multichannel superconductivity in ThFeAsN

    Part of Physical Review B, 2021.

    Open access
  • Li, Hu; Duan, Tianbo; Sher, Omer; Han, Yuanyuan et al.

    Fabrication of BP2T functionalized graphene via non-covalent π-π stacking interactions for enhanced ammonia detection

    Part of RSC Advances, p. 35982-35987, 2021.

    Open access
  • Cayao, Jorge; Triola, Christopher; Black-Schaffer, Annica M.

    Floquet engineering bulk odd-frequency superconducting pairs

    Part of Physical Review B, 2021.

    Open access
  • Pluengphon, Prayoonsak; Tsuppayakorn-aek, Prutthipong; Inceesungvorn, Burapat; Ahuja, Rajeev et al.

    Formation of Lightweight Ternary Polyhydrides and Their Hydrogen Storage Mechanism

    Part of The Journal of Physical Chemistry C, p. 1723-1730, 2021.

  • Sisman, Altug; Fransson, Jonas

    Fractional integral representation in statistical thermodynamics of confined systems

    Part of Physical review. E, 2021.

    Open access
  • Seifert, Tom S.; Martens, Ulrike; Radu, Florin; Ribow, Mirkow et al.

    Frequency-Independent Terahertz Anomalous Hall Effect in DyCo5, Co32Fe68, and Gd27Fe73 Thin Films from DC to 40 THz

    Part of Advanced Materials, 2021.

    Open access
  • Zeiger, Paul; Rusz, Jan

    Frequency-resolved frozen phonon multislice method and its application to vibrational electron energy loss spectroscopy using parallel illumination

    Part of Physical Review B, 2021.

    Open access
  • Cardoso, Gunther Luft; Piquini, Paulo Cesar; Ahuja, Rajeev

    From Monolayers to Nanotubes: Toward Catalytic Transition-Metal Dichalcogenides for Hydrogen Evolution Reaction

    Part of Energy & Fuels, p. 6282-6288, 2021.

  • Zhang, Jiang; Kyaw, Thi Ha; Filipp, Stefan; Kwek, Leong Chuan et al.

    Geometric and holonomic quantum computation

    2021.

    Open access
  • Roondhe, Basant; Sanyal, Sankar P.; Jha, Prafulla K.; Ahuja, Rajeev et al.

    H- and T-Li2O monolayers: Latest addition to 2D flatlands

    Part of Applied Surface Science, 2021.

  • Singh, Deobrat; Shukla, Vivekanand; Khossossi, Nabil; Ainane, Abdelmajid et al.

    Harnessing the unique properties of MXenes for advanced rechargeable batteries

    Part of Journal of Physics, 2021.

    Open access
  • Borisov, Vladislav; Kvashnin, Yaroslav; Ntallis, Nikolaos; Thonig, Danny et al.

    Heisenberg and anisotropic exchange interactions in magnetic materials with correlated electronic structure and significant spin-orbit coupling

    Part of Physical Review B, 2021.

    Open access
  • Ljungberg Rydin, Ylva; Mattsson, Ken; Werpers, Jonatan; Sjöqvist, Erik

    High-order finite difference method for the Schrödinger equation on deforming domains

    Part of Journal of Computational Physics, 2021.

    Open access
  • Khossossi, Nabil; Singh, Deobrat; Banerjee, Amitava; Luo, Wei et al.

    High-Specific-Capacity and High-Performing Post-Lithium-Ion Battery Anode over 2D Black Arsenic Phosphorus

    Part of ACS Applied Energy Materials, p. 7900-7910, 2021.

    Open access
  • Tsuppayakorn-aek, Prutthipong; Phaisangittisakul, Nakorn; Ahuja, Rajeev; Bovornratanaraks, Thiti

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    Influence of electron-phonon coupling strength on signatures of even and odd-frequency superconductivity

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    Influence of Kubas-type interaction of B-Ni codoped graphdiyne with hydrogen molecules on desorption temperature and storage efficiency

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    Influence of Sodium Iodide doped polypyrrole on green synthesized aluminum doped ZnO for the enhanced charge separation at the interface

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    Interlayer Charge Transfer in Tin Disulphide: Orbital Anisotropy and Temporal Aspects

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    Interplay of charge density wave and multiband superconductivity in layered quasi-two-dimensional materials: The case of 2H-NbS2 and 2H-NbSe2

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    Investigating CO2 storage properties of C2N monolayer functionalized with small metal clusters

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    Investigating the solution and diffusion properties of hydrogen in alpha-Uranium by first-principles calculations

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    Manipulation of Electronic and Magnetic Properties of 3d Transition Metal (Cr, Mn, Fe) Hexamers on Graphene with Vacancy Defects: Insights from First-Principles Theory

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    Mechanical and electronic properties of van der Waals layered hcp PdH2

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    Metal-functionalized 2D boron sulfide monolayer material enhancing hydrogen storage capacities

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    Micro-mechanical properties of new alternative binders for cemented carbides: CoCrFeNiWx high-entropy alloys

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    Modelling and Simulation of Electro-catalysts for Green Energy: From Solvated Complexes to Solid-Liquid Interfaces

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    Molecular intrinsic proximal interaction infer oxidative stress and apoptosis modulated in vivo biocompatibility of P.niruri contrived antibacterial iron oxide nanoparticles with zebrafish

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    Molecules versus Nanoparticles: Identifying a Reactive Molecular Intermediate in the Synthesis of Ternary Coinage Metal Chalcogenides

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    Monolayer 1T-LaN2: Dirac spin-gapless semiconductor of p-state and Chern insulator with a high Chern number

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    Multiscale structural complexity of natural patterns

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    Necklace-like Nitrogen-Doped Tubular Carbon 3D Frameworks for Electrochemical Energy Storage

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    Nonlinear optical characteristics of an exciton in a GaSb-capped InSb heterodot: role of size control

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    Odd-frequency superconductivity and Meissner effect in the doped topological insulator Bi2Se3

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    Optical excitations and thermoelectric properties of two-dimensional holey graphene

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    Orbital hybridization-induced band offset phenomena in NixCd1-xO thin films

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    Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2 – experimental insights and DFT study of the (001) surface

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    Performance-Enhanced Non-Enzymatic Glucose Sensor Based on Graphene-Heterostructure

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    Poisonous Vapor Adsorption on Pure and Modified Aluminum Nitride Nanosheet for Environmental Safety: A DFT Exploration

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    Predicting the stacking fault energy of austenitic Fe-Mn-Al (Si) alloys

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    Programable two-qubit gates in capacitively coupled flopping-mode spin qubits

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    Progress in supercapacitors: roles of two dimensional nanotubular materials

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    Prominent Cooper pairing away from the Fermi level and its spectroscopic signature in twisted bilayer graphene

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    Promising high-temperature thermoelectric response of bismuth oxybromide

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    Q-Carbon: A New Carbon Allotrope with a Low Degree of s-p Orbital Hybridization and Its Nucleation Lithiation Process in Lithium-Ion Batteries

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    Quantum statistics and the magnetocaloric effect

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    Rational Design of 2D h-BAs Monolayer as Advanced Sulfur Host for High Energy Density Li-S Batteries

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    Reaction Coordinate Mapping of Hydrogen Evolution Mechanism on Mg3N2Monolayer

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  • Yang, Xiaoyong; Singh, Deobrat; Ahuja, Rajeev

    Recent Advancements and Future Prospects in Ultrathin 2D Semiconductor-Based Photocatalysts for Water Splitting

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    Recent progress of defect chemistry on 2D materials for advanced battery anodes

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    Rectifying behavior in twisted bilayer black phosphorus nanojunctions mediated through intrinsic anisotropy

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  • Kvashnin, Yaroslav; Bergman, Anders; Lichtenstein, A. , I; Katsnelson, M. , I

    Relativistic exchange interactions in CrX3 (X = Cl, Br, I) monolayers

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    Remarkable improvement in hydrogen storage capacities of two-dimensional carbon nitride (g-C3N4) nanosheets under selected transition metal doping

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    Residual Bell Nonlocality

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    Restricted Ion Transport by Plasticizing Side Chains in Polycarbonate-Based Solid Electrolytes

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    Revealing the Charge Storage Mechanism of Nickel Oxide Electrochromic Supercapacitors

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  • Mishra, Pushkar; Singh, Deobrat; Sonvane, Yogesh; Ahuja, Rajeev

    Revealing the Veil of the Stability of Monolayer Boron Sulfide Upon Air and Humidity Exposure

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  • Gahlot, Sweta; Dappozze, Frederic; Singh, Deobrat; Ahuja, Rajeev et al.

    Room-temperature conversion of Cu2-xSe to CuAgSe nanoparticles to enhance the photocatalytic performance of their composites with TiO2

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    Route to high-T-c superconductivity of BC7 via strong bonding of boron-carbon compound at high pressure

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    Selective in vivo molecular and cellular biocompatibility of black peppercorns by piperine-protein intrinsic atomic interaction with elicited oxidative stress and apoptosis in zebrafish eleuthero embryos

    Part of Ecotoxicology and Environmental Safety, 2020.

  • Kamber, Umut; Bergman, Anders; Eich, Andreas; Iuşan, Diana et al.

    Self-induced spin glass state in elemental and crystalline neodymium

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  • Hussain, Tanveer; Sajjad, Muhammad; Singh, Deobrat; Bae, Hyeonhu et al.

    Sensing of volatile organic compounds on two-dimensional nitrogenated holey graphene, graphdiyne, and their heterostructure

    Part of Carbon, p. 213-223, 2020.

  • Yang, Xiaoyong; Singh, Deobrat; Xu, Zhitong; Ahuja, Rajeev

    Sensing the polar molecules MH3 (M = N, P, or As) with a Janus NbTeSe monolayer

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    Simultaneous Individual and Dipolar Collective Properties in Binary Assemblies of Magnetic Nanoparticles

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    Spontaneous ferromagnetism and finite surface energy gap in the topological insulator Bi2Se3 from surface Bi-se antisite defects

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    Strain-Engineered Metal-Free h-B2O Monolayer as a Mechanocatalyst for Photocatalysis and Improved Hydrogen Evolution Reaction

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    Strong temperature - Dependence of Ni -alloying influence on the stacking fault energy in austenitic stainless steel

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    Strongly anharmonic collective modes in a coupled electron-phonon-spin problem

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    Structural, elastic, electronic, and magnetic properties of Ni2MnSb, Ni2MnSn, and Ni2MnSb0.5Sn0.5 magnetic shape memory alloys

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  • Yang, Xiaoyong; Banerjee, Amitava; Ahuja, Rajeev

    Structural Insight of the Frailty of 2D Janus NbSeTe as an Active Photocatalyst

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    Structural Phase Transitions, Electronic Properties, and Hardness of RuB4 under High Pressure in Comparison with FeB4 and OsB4

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    Structural stability and electronic properties of 2D alkaline-earth metal silicides, germanides, and stannides

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    Structural stability, mechanical, electronic and optical behaviour of RbXS2 (X = Y and La) under high pressure: A first-principle study

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    Structure-based drug designing and immunoinformatics approach for SARS-CoV-2

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    Study of the alternative mechanism behind the constant strain hardening rate in high-nitrogen steels

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    Superconductivity of superhydride CeH(10)under high pressure

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    Superior sensitivity of metal functionalized boron carbide (BC3) monolayer towards carbonaceous pollutants

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    Suppression of odd-frequency pairing by phase disorder in a nanowire coupled to Majorana zero modes

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    Surface-orientation- and ligand-dependent quenching of the spin magnetic moment of Co porphyrins adsorbed on Cu substrates

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    Tailoring the opto-electronic response of graphene nanoflakes by size and shape optimization

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  • Das, Arkaprava; Singh, Deobrat; Kaur, Anumeet; Saini, C. P. et al.

    Temperature-Dependent Cationic Doping-Driven Phonon Dynamics Investigation in CdO Thin Films Using Raman Spectroscopy

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    Terahertz plasmonics: The rise of toroidal metadevices towards immunobiosensings

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    The electronic, magnetic and electrical properties of Mn2FeReO6: Ab-initio calculations and Monte-Carlo simulation

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    The role of Ge2Sb2Te5 in enhancing the performance of functional plasmonic devices

    Part of MATERIALS TODAY PHYSICS, 2020.

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    The Role of Odd-Frequency Pairing in Multiband Superconductors

    Part of Annalen der Physik, 2020.

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    The role of ultrafast magnon generation in the magnetization dynamics of rare-earth metals

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    The role of water on the electronic transport in graphene nanogap devices designed for DNA sequencing

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    Theoretical analysis of doped graphene as cathode catalyst in Li-O2 and Na-O2 batteries: the impact of the computational scheme

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    Theoretical Investigations of Two-Dimensional Materials: Studies on Electronic, Magnetic, Mechanical, and Thermal Properties

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    Theory of out-of-equilibrium electron and phonon dynamics in metals after femtosecond laser excitation

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    Thermo-elastic properties of bcc Mn-rich high-entropy alloy

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    Thermoelectricity carried by proximity-induced odd-frequency pairing in ferromagnet/superconductor junctions

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    Thermoplastic polyurethane - Ti3C2(T-x) MXene nanocomposite: The influence of functional groups upon the matrix-reinforcement interaction

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    Thermoshape effect for energy harvesting with nanostructures

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    Topological Euler Class as a Dynamical Observable in Optical Lattices

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    Topological superconductivity in multiorbital materials

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    Toroidal Metaphotonics and Metadevices

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    Tracking the ultrafast nonequilibrium energy flow between electronic and lattice degrees of freedom in crystalline nickel

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