Publications
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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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Ab Initio Screening of Doped Mg(AlH4)(2) Systems for Conversion-Type Lithium Storage
Part of Materials, 2019.
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An emerging Janus MoSeTe material for potential applications in optoelectronic devices
Part of Journal of Materials Chemistry C, p. 12312-12320, 2019.
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Anticarcinogenic activity of blue fluorescent hexagonal boron nitride quantum dots: as an effective enhancer for DNA cleavage activity of anticancer drug doxorubicin
Part of MATERIALS TODAY BIO, 2019.
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Artificial photosynthesis - 4-Aminobenzoic acids effect on charge transfer in a photo catalytic system
2019.
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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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Atomistic Modeling of Various Doped Mg2NiH4 as Conversion Electrode Materials for Lithium Storage
Part of Crystals, 2019.
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Best practice of extracting magnetocaloric properties in magnetic simulations
2019.
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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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Shukla, Vivekanand
Computational Studies of 2D Materials: Application to Energy Storage and Electron Transport in Nanoscale Devices
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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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Density Functional Theory description of the order-disorder transformation in Fe-Ni
Part of Scientific Reports, 2019.
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Effect of electric field on optoelectronic properties of indiene monolayer for photoelectric nanodevices
Part of Scientific Reports, 2019.
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Femtosecond bond breaking and charge dynamics in ultracharged amino acids
Part of Journal of Chemical Physics, 2019.
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Fractional corner charges in spin-orbit coupled crystals
Part of PHYSICAL REVIEW RESEARCH, 2019.
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Generalized stacking fault energy of carbon-alloyed paramagnetic gamma-Fe
Part of Journal of Physics, 2019.
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Ground-state structure of semiconducting and superconducting phases in xenon carbides at high pressure
Part of Scientific Reports, 2019.
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High density of genuine growth twins in electrodeposited aluminum
Part of Science Advances, 2019.
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Hydrogen-Induced High-Temperature Superconductivity in Two-Dimensional Materials: The Example of Hydrogenated Monolayer MgB2
Part of Physical Review Letters, 2019.
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Implementing a One Qubit Holonomic Quantum Gate in aBosonic Environment
2019.
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Interfacial Spin Manipulation of Nickel-Quinonoid Complex Adsorbed on Co(001) Substrate
Part of MAGNETOCHEMISTRY, 2019.
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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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Linear and nonlinear optical properties of donors inside a CdSe/ZnTe core/shell nanodot: Role of size modulation
Part of RESULTS IN PHYSICS, 2019.
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Banerjee, Amitava
Materials Modelling for Energy Harvesting: From Conversion to Application through Storage
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Multi-polaron solutions, nonlocal effects and internal modes in a nonlinear chain
Part of Journal of physics: Condensed matter, 2019.
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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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Orbitally dominated Rashba-Edelstein effect in noncentrosymmetric antiferromagnets
Part of Nature Communications, 2019.
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Phase evolution in calcium molybdate nanoparticles as a function of synthesis temperature and its electrochemical effect on energy storage
Part of NANOSCALE ADVANCES, p. 565 565-580 580, 2019.
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Photoelectron Spectroscopy of Molecules Beyond the Electric Dipole Approximation
Part of Journal of Chemical Theory and Computation, p. 5483-5494, 2019.
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Pressure-induced magnetovolume effect in CoCrFeAl high-entropy alloy
Part of Communications Physics, 2019.
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Probing odd-frequency superconductivity via thermoelectricity in a ferromagnet-superconductor junction
2019.
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Simulating DNA Chip Design Using All-Electronic Graphene-Based Substrates
Part of Molecules, 2019.
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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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Single-pass STEM-EMCD on a zone axis using a patterned aperture: progress in experimental and data treatment methods
Part of Scientific Reports, 2019.
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Site-specific X-ray induced dynamics in liquid methanol
Part of Physical Chemistry, Chemical Physics - PCCP, p. 15478-15486, 2019.
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Soft X-Ray Magnetic Circular Dichroism of Vanadium in the Metal-Insulator Two-Phase Region of Paramagnetic V2O3 Doped with 1.1% Chromium
Part of Physica status solidi. B, Basic research, 2019.
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Spin-driven electrical power generation at room temperature
Part of Communications Physics, 2019.
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Structural Evolution of AlN Nanoclusters and the Elemental Chemisorption Characteristics: Atomistic Insight
Part of Nanomaterials, 2019.
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Sudden Death of Entanglement for non-locality and concurrence: A review of entanglement sudden death behaviour of non-locality and concurrence in commonly used entangled state classes under inuence of decay and dephasing noise dynamics
2019.
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The Effect of Fano Resonance on ExchangeInteraction in a DQD Junction with RashbaSpin-Orbit Coupling
2019.
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The influence of edge structure on the optoelectronic properties of Si2BN quantum dot
Part of Journal of Applied Physics, 2019.
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The nature of the ultrafast magnetic phase transition in nickel revealed by correlating EUV-MOKE and ARPES spectroscopies
Part of XXI International Conference on Ultrafast Phenomena 2018 (UP 2018), 2019.
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Theoretical investigation of the phase stability and elastic properties of TiZrHfNb-based high entropy alloys
Part of Materials & design, 2019.
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Thermosize voltage induced in a ballistic graphene nanoribbon junction
Part of Journal of Applied Physics, 2019.
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Ultrafast demagnetization of Pt magnetic moment in L1(0)-FePt probed by magnetic circular dichroism at a hard x-ray free electron laser
Part of New Journal of Physics, 2019.
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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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Understanding repulsively mediated superconductivity of correlated electrons via massively parallel density matrix renormalization group
Part of Physical Review B, 2019.
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Wärnå, John
Water Splitting Mechanism on 2D Catalytic Materials: DFT based Theoretical Investigations
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π-Conjugation Enables Ultra-High Rate Capabilities and Cycling Stabilities in Phenothiazine Copolymers as Cathode-Active Battery Materials
Part of Advanced Functional Materials, 2019.
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A combined theoretical and experimental approach of a new ternary metal oxide in molybdate composite for hybrid energy storage capacitors
Part of APL MATERIALS, 2018.
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A Theoretical Study of Hysteresis Behaviors of 2D Mixed Spin-(1/2,1)Ising Nanopaticles
Part of 2018 6th International Renewable And Sustainable Energy Conference (IRSEC), p. 194-198, 2018.
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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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Another view on Gilbert damping in two-dimensional ferromagnets
Part of Scientific Reports, 2018.
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Beyond a phenomenological description of magnetostriction
Part of Nature Communications, 2018.
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Charge transfer-tuned magnetism in Nd-substituted Gd5Si4
Part of AIP Advances, 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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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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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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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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Cystamine-configured lead halide based 2D hybrid molecular crystal: synthesis and photoluminescence systematics
Part of APL MATERIALS, 2018.
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Discovery of topological nodal-line fermionic phase in a magnetic material GdSbTe
Part of Scientific Reports, 2018.
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Distinct multiple fermionic states in a single topological metal
Part of Nature Communications, 2018.
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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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Cardias Alves de Almeida, Ramon
Electronic structure and exchange interactions from ab initio theory: New perspectives and implementations
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Element- and momentum-resolved electronic structure of the dilute magnetic semiconductor manganese doped gallium arsenide
Part of Nature Communications, 2018.
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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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First-principles investigation of the micromechanical properties of fcc-hcp polymorphic high-entropy alloys
Part of Scientific Reports, 2018.
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Gradient-level and nonlocal density functional descriptions of Cu-Au intermetallic compounds
Part of European Physical Journal B, 2018.
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Influence of Humidity on Contact Resistance in Graphene Devices
Part of ACS Applied Materials and Interfaces, p. 41738-41746, 2018.
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Keshavarz Hedayati, Samara
Magnetism in Transition Metal Systems: Interplay between structure, dimensionality and electron correlation
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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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Phase-transition assisted mechanical behavior of TiZrHfTax high-entropy alloys
Part of Scientific Reports, 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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Probing the localization of magnetic dichroism by atomic-size astigmatic and vortex electron beams
Part of Scientific Reports, 2018.
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Publisher Correction: Beyond a phenomenological description of magnetostriction
Part of Nature Communications, 2018.
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RG Smoothing Algorithm Which Makes Data Compression
Part of arXiv preprint arXiv:1806.01663, 2018.
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Role of the orbital moment in a series of isostructural weak ferromagnets
Part of Physical Review B, 2018.
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Saline Accelerates Oxime Reaction with Aldehyde and Keto Substrates at Physiological pH
Part of Scientific Reports, 2018.
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Social influence with recurrent mobility and multiple options
Part of Physical Review E. Statistical, Nonlinear, and Soft Matter Physics, 2018.
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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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Structural prediction of host-guest structure in lithium at high pressure
Part of Scientific Reports, 2018.
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Suppression of the Verwey Transition by Charge Trapping
Part of Annalen der Physik, 2018.
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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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The High-Pressure Superconducting Phase of Arsenic
Part of Scientific Reports, 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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Thermal spin fluctuations in CoCrFeMnNi high entropy alloy
Part of Scientific Reports, 2018.
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Tuning electronic transport properties of zigzag graphene nanoribbons with silicon doping and phosphorus passivation
Part of AIP Advances, 2018.
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Twinning in metastable high-entropy alloys
Part of Nature Communications, 2018.
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Valence Band Properties of the Ruthenium Complex Catalyst Using Ab Initio Theory
2018.
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Zero-Depth Interfacial Nanopore Capillaries
Part of Advanced Materials, 2018.
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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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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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Atom size electron vortex beams with selectable orbital angular momentum
Part of Scientific Reports, 2017.
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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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Band Filling Control of the Dzyaloshinskii-Moriya Interaction in Weakly Ferromagnetic Insulators
Part of Physical Review Letters, 2017.
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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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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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Data Mining for Three-Dimensional Organic Dirac Materials: Focus on Space Group 19
Part of Scientific Reports, 2017.
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Design and Control of Cooperativity in Spin-Crossover in Metal-Organic Complexes: A Theoretical Overview
Part of INORGANICS, 2017.
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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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Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides
Part of Scientific Reports, 2017.
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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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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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Araújo, Rafael Barros Neves de
Energy Storage Materials: Insights From ab Initio Theory: Diffusion, Structure, Thermodynamics and Design.
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Enhanced skyrmion stability due to exchange frustration
Part of Scientific Reports, 2017.
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Evaluating the Sources of Graphene's Resistivity Using Differential Conductance
Part of Scientific Reports, 2017.
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First Principles Theory of the hcp-fcc Phase Transition in Cobalt
Part of Scientific Reports, 2017.
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Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure
Part of Scientific Reports, 2017.
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Free surfaces recast superconductivity in few-monolayer MgB2: Combined first-principles and ARPES demonstration
Part of Scientific Reports, 2017.
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Graphene-based CO2 sensing and its cross-sensitivity with humidity
Part of RSC Advances, p. 22329-22339, 2017.
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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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Highly tunable time-reversal-invariant topological superconductivity in topological insulator thin films
Part of Scientific Reports, 2017.
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Impurity bound states in fully gapped d-wave superconductors with subdominant order parameters
Part of Scientific Reports, 2017.
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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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Kontextrika problem för effektiv problemlösning i en avancerad mekanikkurs
Part of Proceedings från 6:e Utvecklingskonferensen för Sveriges ingenjörsutbildningar, 2017.
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Kvantdatorer - beräkningsmaskiner i landet annorlunda
Part of Annales Academiae Regiae Scientarium Upsaliensis, p. 69-75, 2017.
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Local lattice distortion in high-entropy alloys
Part of Physical Review Materials, 2017.
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Localisation of Majorana fermions inferromagnetic impurity chains onspin-orbit coupled superconductors
2017.
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Long-range ferrimagnetic order in a two-dimensional supramolecular Kondo lattice
Part of Nature Communications, 2017.
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Magnetic moment of inertia within the torque-torque correlation model
Part of Scientific Reports, 2017.
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Magnetisation switching of FePt nanoparticle recording medium by femtosecond laser pulses
Part of Scientific Reports, 2017.
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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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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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New quaternary half-metallic ferromagnets with large Curie temperatures
Part of Scientific Reports, 2017.
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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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On the phase stability of CaCu5-type compounds
Part of Journal of Alloys and Compounds, p. 549-554, 2017.
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Physical mechanism of delta-delta '-epsilon phase stability in plutonium
Part of Scientific Reports, 2017.
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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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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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Mondal, Ritwik
Relativistic theory of laser-induced magnetization dynamics
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Revisiting Mg-Mg2Ni System from Electronic Perspective
Part of METALS, 2017.
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Role of relativity in high-pressure phase transitions of thallium
Part of Scientific Reports, 2017.
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Rydberg-atom-based scheme of nonadiabatic geometric quantum computation
Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2017.
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Single-shot Monitoring of Ultrafast Processes via X-ray Streaking at a Free Electron Laser
Part of Scientific Reports, 2017.
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Spin-Resolved Spectroscopy of the Yu-Shiba-Rusinov States of Individual Atoms
Part of Physical Review Letters, 2017.
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The behaviour of stacking fault energy upon interstitial alloying
Part of Scientific Reports, 2017.
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The Bethe-Slater curve revisited; new insights from electronic structure theory
Part of Scientific Reports, 2017.
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The role of quantum coherence in dimer and trimer excitation energy transfer
Part of New Journal of Physics, 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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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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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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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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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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A GPU code for analytic continuation through a sampling method
Part of SoftwareX, p. 178-182, 2016.
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A new 2D monolayer BiXene, M2C (M = Mo, Tc, Os)
Part of Nanoscale, p. 15753-15762, 2016.
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A new look on the two-dimensional Ising model: thermal artificial spins
Part of New Journal of Physics, 2016.
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A spin dynamics approach to solitonics
Part of Scientific Reports, 2016.
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Detecting magnetic ordering with atomic size electron probes
Part of ADVANCED STRUCTURAL AND CHEMICAL IMAGING, 2016.
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Dynamic compression of dense oxide (Gd3Ga5O12) from 0.4 to 2.6 TPa: Universal Hugoniot of fluid metals
Part of Scientific Reports, 2016.
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Electron Paramagnetic Resonance of Single Magnetic Moment on a Surface
Part of Scientific Reports, 2016.
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Error of an eFDDM: What do matched asymptotic expansions teach us?
Part of Domain Decomposition Methods in Science and Engineering XXII, p. 335-343, 2016.
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Establishing the limits of efficiency of perovskite solar cells from first principles modeling
Part of Scientific Reports, 2016.
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Experimental and density functional theory studies of some novel piperidine-containing acetylene glycols
Part of ARKIVOC, p. 86-99, 2016.
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First-Principles Study of Adsorption of Halogen Molecules on Graphene-MoS2 Bilayer Hetero-system
Part of 24Th Condensed Matter Days National Conference (Cmdays2016), 2016.
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Generation of Bright Soft X-ray Harmonics with Circular Polarization for X-ray Magnetic Circular Dichroism
Part of 2016 Conference On Lasers And Electro-Optics (CLEO), 2016.
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Geometrical and Electronic Structure Characterization of Conducting Hydroquinone Substituted Polypyrrole
2016.
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How the ground state in a material will be affected by the spin-phonon interactions between nuclei in diatomic molecular structures
2016.
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Haldar, Soumyajyoti
Influence of defects and impurities on the properties of 2D materials
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Influence of nuclear quantum effects on frozen phonon simulations of electron vortex beam HAADF-STEM images. <