Publications
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Electronic topological transitions and mechanical properties of hafnium dioxide allotrope at high pressure: Evolutionary first-principles techniques
Part of Physica. B, Condensed matter, 2023.
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Fe2C- and Mn-2(W/Mo)B-4-based rare-earth-free permanent magnets as a result of the high-throughput and data-mining search
Part of MATERIALS RESEARCH LETTERS, p. 76-83, 2023.
DOI for Fe2C- and Mn-2(W/Mo)B-4-based rare-earth-free permanent magnets as a result of the high-throughput and data-mining search Download full text (pdf) of Fe2C- and Mn-2(W/Mo)B-4-based rare-earth-free permanent magnets as a result of the high-throughput and data-mining search
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On the structural and magnetic properties of Al-rich high entropy alloys: a joint experimental-theoretical study
Part of Journal of Physics D, 2023.
DOI for On the structural and magnetic properties of Al-rich high entropy alloys: a joint experimental-theoretical study Download full text (pdf) of On the structural and magnetic properties of Al-rich high entropy alloys: a joint experimental-theoretical study
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Rashba-induced spin texture and spin-layer-locking effects in the antiferromagnetic CrI3 bilayer
Part of Journal of Physics and Chemistry of Solids, 2023.
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Structural Stability and Electronic Properties of 2D MXene Hf3C2F2 Monolayer by Density Functional Theory Approach
Part of Biointerface Research in Applied Chemistry, 2023.
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2D Janus and non-Janus diamanes with an in-plane negative Poisson's ratio for energy applications
Part of Materials Today Advances, 2022.
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A multiscale approach for electronic transport simulation of carbon nanostructures in aqueous solvent
Part of Physical Chemistry, Chemical Physics - PCCP, p. 24404-24412, 2022.
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A study on the relationship of magnetic moments orientation in L10FePt network nanostructured film by electron energy-loss magnetic chiral dichroism using semi-core excitation spectra
Part of Journal of Magnetism and Magnetic Materials, 2022.
DOI for A study on the relationship of magnetic moments orientation in L10FePt network nanostructured film by electron energy-loss magnetic chiral dichroism using semi-core excitation spectra Download full text (pdf) of A study on the relationship of magnetic moments orientation in L10FePt network nanostructured film by electron energy-loss magnetic chiral dichroism using semi-core excitation spectra
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Activation-Induced Surface Modulation of Biowaste-Derived Hierarchical Porous Carbon for Supercapacitors
Part of ChemPlusChem, 2022.
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Adiabatic spin dynamics and effective exchange interactions from constrained tight-binding electronic structure theory: Beyond the Heisenberg regime
Part of Physical Review B, 2022.
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Amorphisation-induced electrochemical stability of solid-electrolytes in Li-metal batteries: The case of Li3ClO
Part of Journal of Power Sources, 2022.
DOI for Amorphisation-induced electrochemical stability of solid-electrolytes in Li-metal batteries: The case of Li3ClO Download full text (pdf) of Amorphisation-induced electrochemical stability of solid-electrolytes in Li-metal batteries: The case of Li3ClO
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Analysis of molecular ligand functionalization process in nano-molecular electronic devices containing densely packed nano-particle functionalization shells
Part of Nanotechnology, 2022.
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Anomaly in the dynamical quantum phase transition in a non-Hermitian system with extended gapless phases
Part of Physical Review B, 2022.
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Antibodies Against Phosphorylcholine Among 60-Year-Olds: Clinical Role and Simulated Interactions
Part of Frontiers in Cardiovascular Medicine, 2022.
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Artificial intelligence driven in-silico discovery of novel organic lithium-ion battery cathodes
Part of Energy Storage Materials, p. 313-325, 2022.
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Asymmetry-Induced Redistribution in Sn(IV)-Ti(IV) Hetero-Bimetallic Alkoxide Precursors and Its Impact on Thin-Film Deposition by Metal-Organic Chemical Vapor Deposition
Part of Crystal Growth & Design, p. 54-59, 2022.
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Aurora Borealis in dentistry: The applications of cold plasma in biomedicine
Part of MATERIALS TODAY BIO, 2022.
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Band filling effects on the emergence of magnetic skyrmions: Pd/Fe and Pd/Co bilayers on Ir(111)
Part of Physical Review B, 2022.
DOI for Band filling effects on the emergence of magnetic skyrmions: Pd/Fe and Pd/Co bilayers on Ir(111) Download full text (pdf) of Band filling effects on the emergence of magnetic skyrmions: Pd/Fe and Pd/Co bilayers on Ir(111)
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Biaxial stress and functional groups (T = O, F, and Cl) tuning the structural, mechanical, and electronic properties of monolayer molybdenum carbide
Part of Physical Chemistry, Chemical Physics - PCCP, p. 17862-17869, 2022.
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Bifunctional catalytic activity of 2D boron monochalcogenides BX (X = S, Se, Te)
Part of Materials Today Energy, 2022.
DOI for Bifunctional catalytic activity of 2D boron monochalcogenides BX (X = S, Se, Te) Download full text (pdf) of Bifunctional catalytic activity of 2D boron monochalcogenides BX (X = S, Se, Te)
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Binding and optical characteristics of polycyclic aromatic hydrocarbons and their nitroderivatives adsorbed on the C3N monolayer
Part of New Journal of Chemistry, p. 2245-2258, 2022.
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Charge and Spin Dynamics and Enantioselectivity in Chiral Molecules
Part of Journal of Physical Chemistry Letters, p. 808-814, 2022.
DOI for Charge and Spin Dynamics and Enantioselectivity in Chiral Molecules Download full text (pdf) of Charge and Spin Dynamics and Enantioselectivity in Chiral Molecules
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Chirality enhances oxygen reduction
Part of Proceedings of the National Academy of Sciences of the United States of America, 2022.
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Comment on "Proper and improper chiral magnetic interactions"
Part of Physical Review B, 2022.
DOI for Comment on "Proper and improper chiral magnetic interactions"
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Contact electrification through interfacial charge transfer: a mechanistic viewpoint on solid-liquid interfaces
Part of Nanoscale Advances, p. 884-893, 2022.
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Correlations between precipitation reactions and electrochemical performance of lithium-sulfur batteries probed by operando scattering techniques
Part of Chem, 2022.
DOI for Correlations between precipitation reactions and electrochemical performance of lithium-sulfur batteries probed by operando scattering techniques Download full text (pdf) of Correlations between precipitation reactions and electrochemical performance of lithium-sulfur batteries probed by operando scattering techniques
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Dark path holonomic qudit computation
Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2022.
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Density Functional Theory Description of Paramagnetic Hexagonal Close-Packed Iron
Part of Materials, 2022.
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Determination and comparison of the electrical and thermal transport properties of BCC and FCC Fe-Ni based ternary alloys in the Earth's inner core
Part of Proceedings of the Indian Academy of Sciences, Earth and Planetary Sciences, 2022.
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Different fingerprints for the OISTR mechanism in the magnetic alloys experiments
Part of ADVANCES IN ULTRAFAST CONDENSED PHASE PHYSICS III, 2022.
DOI for Different fingerprints for the OISTR mechanism in the magnetic alloys experiments
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Dimensionality effects in high-performance thermoelectric materials: Computational and experimental progress in energy harvesting applications
Part of Wiley Interdisciplinary Reviews. Computational Molecular Science, 2022.
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Disorder-robust phase crystal in high-temperature superconductors stabilized by strong correlations
Part of NPJ QUANTUM MATERIALS, 2022.
DOI for Disorder-robust phase crystal in high-temperature superconductors stabilized by strong correlations Download full text (pdf) of Disorder-robust phase crystal in high-temperature superconductors stabilized by strong correlations
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Dynamical correlations in single-layer CrI3
Part of Physical Review B, 2022.
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Dynamical modeling of miR-34a, miR-449a, and miR-16 reveals numerous DDR signaling pathways regulating senescence, autophagy, and apoptosis in HeLa cells
Part of Scientific Reports, 2022.
DOI for Dynamical modeling of miR-34a, miR-449a, and miR-16 reveals numerous DDR signaling pathways regulating senescence, autophagy, and apoptosis in HeLa cells Download full text (pdf) of Dynamical modeling of miR-34a, miR-449a, and miR-16 reveals numerous DDR signaling pathways regulating senescence, autophagy, and apoptosis in HeLa cells
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Editorial: Green Perspective of Nano-Biotechnology: Nanotoxicity Horizon to Biomedical Applications
Part of Frontiers in Bioengineering and Biotechnology, 2022.
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Effect of phosphorus doping positions on electronic transport properties in the sawtooth penta-graphene nanoribbon: First-principles insights
Part of Solid State Communications, 2022.
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Effects of composition and magnetism on interfacial energy in Cu-Co alloys
Part of Physical Review Materials, 2022.
DOI for Effects of composition and magnetism on interfacial energy in Cu-Co alloys Download full text (pdf) of Effects of composition and magnetism on interfacial energy in Cu-Co alloys
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Effects of Flexible Conjugation-Break Spacers of Non-Conjugated Polymer Acceptors on Photovoltaic and Mechanical Properties of All-Polymer Solar Cells
Part of Nano-Micro Letters, 2022.
DOI for Effects of Flexible Conjugation-Break Spacers of Non-Conjugated Polymer Acceptors on Photovoltaic and Mechanical Properties of All-Polymer Solar Cells Download full text (pdf) of Effects of Flexible Conjugation-Break Spacers of Non-Conjugated Polymer Acceptors on Photovoltaic and Mechanical Properties of All-Polymer Solar Cells
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Electronic and magnetic behaviors of (V, Mn), (V, Fe) and (V, Cu) codoped tin carbide: Ab initio and Monte Carlo calculations
Part of Materials Today, p. 448-453, 2022.
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Element-selective ultrafast magnetization dynamics of hybrid Stoner-Heisenberg magnets
Part of Physical Review B, 2022.
DOI for Element-selective ultrafast magnetization dynamics of hybrid Stoner-Heisenberg magnets Download full text (pdf) of Element-selective ultrafast magnetization dynamics of hybrid Stoner-Heisenberg magnets
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Elucidating the reaction pathway of crystalline multi-metal borides for highly efficient oxygen-evolving electrocatalysts
Part of Journal of Materials Chemistry A, p. 1569-1578, 2022.
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Emerging trends in the nanomedicine applications of functionalized magnetic nanoparticles as novel therapies for acute and chronic diseases
Part of Journal of Nanobiotechnology, 2022.
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Engineering the hydrogen storage properties of the perovskite hydride ZrNiH3 by uniaxial/biaxial strain
Part of International journal of hydrogen energy, p. 3022-3032, 2022.
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Entanglement duality in spin-spin interactions
Part of Physical Review A: covering atomic, molecular, and optical physics and quantum information, 2022.
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Evidence for a delocalization quantum phase transition without symmetry breaking in CeCoIn5
Part of Science, p. 76-81, 2022.
DOI for Evidence for a delocalization quantum phase transition without symmetry breaking in CeCoIn5 Download full text (pdf) of Evidence for a delocalization quantum phase transition without symmetry breaking in CeCoIn5
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Exchange scaling of ultrafast angular momentum transfer in 4f antiferromagnets
Part of Nature Materials, p. 514-, 2022.
DOI for Exchange scaling of ultrafast angular momentum transfer in 4f antiferromagnets Download full text (pdf) of Exchange scaling of ultrafast angular momentum transfer in 4f antiferromagnets
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Existence of yttrium allotrope with incommensurate host-guest structure at moderate pressure: First evidence from computational approach
Part of Computational materials science, 2022.
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Exploring Metastable Phases During Lithiation of Organic Battery Electrode Materials
Part of ChemSusChem, 2022.
DOI for Exploring Metastable Phases During Lithiation of Organic Battery Electrode Materials Download full text (pdf) of Exploring Metastable Phases During Lithiation of Organic Battery Electrode Materials
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Exploring the relationship between Ln leaching and Ln-O binding energy in monazite (Nd, Sm, Eu)
Part of Journal of The American Ceramic Society, p. 553-563, 2022.
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Exploring V-Fe-Co-Ni-Al and V-Fe-Co-Ni-Cu high entropy alloys for magnetocaloric applications
Part of Journal of Alloys and Compounds, 2022.
DOI for Exploring V-Fe-Co-Ni-Al and V-Fe-Co-Ni-Cu high entropy alloys for magnetocaloric applications Download full text (pdf) of Exploring V-Fe-Co-Ni-Al and V-Fe-Co-Ni-Cu high entropy alloys for magnetocaloric applications
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First-principles calculations of the cleavage energy in random solid solutions: A case study for TiZrNbHf high-entropy alloy
Part of Computational materials science, 2022.
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First-principles calculations to investigate electronic structure and optical properties of 2D MgCl2 monolayer
Part of Superlattices and Microstructures, 2022.
DOI for First-principles calculations to investigate electronic structure and optical properties of 2D MgCl2 monolayer Download full text (pdf) of First-principles calculations to investigate electronic structure and optical properties of 2D MgCl2 monolayer
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Salemi, Leandro
First-principles theory of electrically-induced spin and orbital magnetization
2022.
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Flexible 3D porous boron nitride interconnected network as a high-performance Li-and Na-ion battery electrodes
Part of Electrochimica Acta, 2022.
DOI for Flexible 3D porous boron nitride interconnected network as a high-performance Li-and Na-ion battery electrodes Download full text (pdf) of Flexible 3D porous boron nitride interconnected network as a high-performance Li-and Na-ion battery electrodes
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Harnessing elastic anisotropy to achieve low-modulus refractory high-entropy alloys for biomedical applications
Part of Materials & design, 2022.
DOI for Harnessing elastic anisotropy to achieve low-modulus refractory high-entropy alloys for biomedical applications Download full text (pdf) of Harnessing elastic anisotropy to achieve low-modulus refractory high-entropy alloys for biomedical applications
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High yield selective electrochemical conversion of N-2 to NH(3)via morphology controlled silver phosphate under ambient conditions
Part of Journal of Materials Chemistry A, p. 20616-20625, 2022.
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High-capacity reversible hydrogen storage properties of metal-decorated nitrogenated holey graphenes
Part of International journal of hydrogen energy, p. 10654-10664, 2022.
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High-Pressure Structural Transformation Pathway and Electronic Properties of AgGaTe2: Ab Initio Evolutionary Structural Searching
Part of The Journal of Physical Chemistry C, p. 14236-14244, 2022.
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Hydrogen-induced volume changes, dipole tensor, and elastic hydrogen-hydrogen interaction in a metallic glass
Part of Physical Review B, 2022.
DOI for Hydrogen-induced volume changes, dipole tensor, and elastic hydrogen-hydrogen interaction in a metallic glass Download full text (pdf) of Hydrogen-induced volume changes, dipole tensor, and elastic hydrogen-hydrogen interaction in a metallic glass
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Imaging of femtosecond bond breaking and charge dynamics in ultracharged peptides
Part of Physical Chemistry, Chemical Physics - PCCP, p. 1532-1543, 2022.
DOI for Imaging of femtosecond bond breaking and charge dynamics in ultracharged peptides Download full text (pdf) of Imaging of femtosecond bond breaking and charge dynamics in ultracharged peptides
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In vivo intrinsic atomic interaction infer molecular eco-toxicity of industrial TiO(2 )nanoparticles via oxidative stress channelized steatosis and apoptosis in Paramecium caudatum
Part of Ecotoxicology and Environmental Safety, 2022.
DOI for In vivo intrinsic atomic interaction infer molecular eco-toxicity of industrial TiO(2 )nanoparticles via oxidative stress channelized steatosis and apoptosis in Paramecium caudatum Download full text (pdf) of In vivo intrinsic atomic interaction infer molecular eco-toxicity of industrial TiO(2 )nanoparticles via oxidative stress channelized steatosis and apoptosis in Paramecium caudatum
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Influence of deuterium-induced volume changes on optical transmission in Fe/V (001) and Cr/V (001) superlattices
Part of Physical Review B, 2022.
DOI for Influence of deuterium-induced volume changes on optical transmission in Fe/V (001) and Cr/V (001) superlattices Download full text (pdf) of Influence of deuterium-induced volume changes on optical transmission in Fe/V (001) and Cr/V (001) superlattices
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Integrated bioinformatics-cheminformatics approach toward locating pseudo-potential antiviral marine alkaloids against SARS-CoV-2-Mpro
Part of Proteins, p. 1617-1633, 2022.
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Investigation of Nd3+ incorporation in Ce-rhabdophane: Insight from structural flexibility and occupation mechanism
Part of Journal of The American Ceramic Society, p. 4974-4985, 2022.
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Janus Aluminum Oxysulfide Al2OS: A promising 2D direct semiconductor photocatalyst with strong visible light harvesting
Part of Applied Surface Science, 2022.
DOI for Janus Aluminum Oxysulfide Al2OS: A promising 2D direct semiconductor photocatalyst with strong visible light harvesting Download full text (pdf) of Janus Aluminum Oxysulfide Al2OS: A promising 2D direct semiconductor photocatalyst with strong visible light harvesting
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Lattice dynamic stability and electronic structures of ternary hydrides La(1-x)Y(x)H(3)via first-principles cluster expansion
Part of RSC Advances, p. 26808-26814, 2022.
DOI for Lattice dynamic stability and electronic structures of ternary hydrides La(1-x)Y(x)H(3)via first-principles cluster expansion Download full text (pdf) of Lattice dynamic stability and electronic structures of ternary hydrides La(1-x)Y(x)H(3)via first-principles cluster expansion
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Macrospin model of an assembly of magnetically coupled core-shell nanoparticles
Part of Physical Review B, 2022.
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Magnetic hopfions in solids
Part of APL Materials, 2022.
DOI for Magnetic hopfions in solids Download full text (pdf) of Magnetic hopfions in solids
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Magnetism and magnetic structure determination of a selected (Mn,Co)(23)B-6-compound
Part of Journal of Alloys and Compounds, 2022.
DOI for Magnetism and magnetic structure determination of a selected (Mn,Co)(23)B-6-compound Download full text (pdf) of Magnetism and magnetic structure determination of a selected (Mn,Co)(23)B-6-compound
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Magnetism between magnetic adatoms on monolayer NbSe2
Part of 2D Materials, p. 045012-, 2022.
DOI for Magnetism between magnetic adatoms on monolayer NbSe2 Download full text 1 (pdf) of Magnetism between magnetic adatoms on monolayer NbSe2 Download full text 2 (pdf) of Magnetism between magnetic adatoms on monolayer NbSe2
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Modified KBBF-like Material for Energy Storage Applications: ZnNiBO3(OH) with Enhanced Cycle Life
Part of ACS Applied Materials and Interfaces, p. 8025-8035, 2022.
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Molecular nanoinformatics approach assessing the biocompatibility of biogenic silver nanoparticles with channelized intrinsic steatosis and apoptosis
Part of Green Chemistry, p. 1190-1210, 2022.
DOI for Molecular nanoinformatics approach assessing the biocompatibility of biogenic silver nanoparticles with channelized intrinsic steatosis and apoptosis Download full text (pdf) of Molecular nanoinformatics approach assessing the biocompatibility of biogenic silver nanoparticles with channelized intrinsic steatosis and apoptosis
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Nanocarrier cancer therapeutics with functional stimuli-responsive mechanisms
Part of Journal of Nanobiotechnology, 2022.
DOI for Nanocarrier cancer therapeutics with functional stimuli-responsive mechanisms Download full text (pdf) of Nanocarrier cancer therapeutics with functional stimuli-responsive mechanisms
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Nematic superconductivity in magic-angle twisted bilayer graphene from atomistic modeling
Part of Communications Physics, 2022.
DOI for Nematic superconductivity in magic-angle twisted bilayer graphene from atomistic modeling Download full text (pdf) of Nematic superconductivity in magic-angle twisted bilayer graphene from atomistic modeling
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Network analysis reveals that the tumor suppressor lncRNA GAS5 acts as a double-edged sword in response to DNA damage in gastric cancer
Part of Scientific Reports, 2022.
DOI for Network analysis reveals that the tumor suppressor lncRNA GAS5 acts as a double-edged sword in response to DNA damage in gastric cancer Download full text (pdf) of Network analysis reveals that the tumor suppressor lncRNA GAS5 acts as a double-edged sword in response to DNA damage in gastric cancer
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Non-Hermitian higher-order topological superconductors in two dimensions: Statics and dynamics
Part of Physical Review B, 2022.
DOI for Non-Hermitian higher-order topological superconductors in two dimensions: Statics and dynamics Download full text (pdf) of Non-Hermitian higher-order topological superconductors in two dimensions: Statics and dynamics
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Observation of multiple nodal lines in SmSbTe
Part of Physical Review Materials, 2022.
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On the energy gap determination of organic optoelectronic materials: the case of porphyrin derivatives
Part of Materials Advances, p. 1791-1803, 2022.
DOI for On the energy gap determination of organic optoelectronic materials: the case of porphyrin derivatives Download full text (pdf) of On the energy gap determination of organic optoelectronic materials: the case of porphyrin derivatives
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Carvalho, Rodrigo P.
Organic Electrode Battery Materials: A Journey from Quantum Mechanics to Artificial Intelligence
2022.
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Persistent half-metallic ferromagnetism in a (111)-oriented manganite superlattice
Part of NPJ COMPUTATIONAL MATERIALS, 2022.
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Phage delivered CRISPR-Cas system to combat multidrug-resistant pathogens in gut microbiome
Part of Biomedicine and Pharmacotherapy, 2022.
DOI for Phage delivered CRISPR-Cas system to combat multidrug-resistant pathogens in gut microbiome Download full text (pdf) of Phage delivered CRISPR-Cas system to combat multidrug-resistant pathogens in gut microbiome
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Phage-tail-like bacteriocins as a biomedical platform to counter anti-microbial resistant pathogens
Part of Biomedicine and Pharmacotherapy, 2022.
DOI for Phage-tail-like bacteriocins as a biomedical platform to counter anti-microbial resistant pathogens Download full text (pdf) of Phage-tail-like bacteriocins as a biomedical platform to counter anti-microbial resistant pathogens
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Phase stability, phonon, electronic, and optical properties of not-yet-synthesized CsScS2, CsYS2, and APmS(2) (A= Li, Na, K, Rb, Cs) materials: Insights from first-principles calculations
Part of Materials Science in Semiconductor Processing, 2022.
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Phase-tunable electron transport assisted by odd-frequency Cooper pairs in topological Josephson junctions
Part of Physical Review B, 2022.
DOI for Phase-tunable electron transport assisted by odd-frequency Cooper pairs in topological Josephson junctions Download full text (pdf) of Phase-tunable electron transport assisted by odd-frequency Cooper pairs in topological Josephson junctions
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Photooxidation of PC60BM: new insights from spectroscopy
Part of Physical Chemistry, Chemical Physics - PCCP, p. 25753-25766, 2022.
DOI for Photooxidation of PC60BM: new insights from spectroscopy Download full text (pdf) of Photooxidation of PC60BM: new insights from spectroscopy
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Plasmodium falciparum HSP40 protein eCiJp traffics to the erythrocyte cytoskeleton and interacts with the human HSP70 chaperone HSPA1
Part of FEBS Letters, p. 95-111, 2022.
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Plasmonic lasers turn magnetic
Part of Nature Photonics, p. 11-13, 2022.
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Preparation and dielectric properties of La doped NBCCTO ceramics
Part of Journal of Electroceramics, p. 117-126, 2022.
DOI for Preparation and dielectric properties of La doped NBCCTO ceramics
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Preparation and properties of situ-sintered SiC ceramics aided by ZnO-Al2O3-CaO
Part of Journal of Alloys and Compounds, 2022.
DOI for Preparation and properties of situ-sintered SiC ceramics aided by ZnO-Al2O3-CaO
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Pressure induced structural phase transition and piezochromism in photovoltaic sillen compounds PbBiO2X (X = Cl, Br & I)
Part of APPLIED MATERIALS TODAY, 2022.
DOI for Pressure induced structural phase transition and piezochromism in photovoltaic sillen compounds PbBiO2X (X = Cl, Br & I) Download full text (pdf) of Pressure induced structural phase transition and piezochromism in photovoltaic sillen compounds PbBiO2X (X = Cl, Br & I)
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Probing the electronic, optical and transport properties of halide double perovskites Rb2InSb(Cl,Br)6 for solar cells and thermoelectric applications
Part of Journal of Solid State Chemistry, 2022.
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Prominent Electrode Material for Na-, K-, and Mg-ion Batteries: 2D beta-Sb Monolayer
Part of Energy & Fuels, p. 7087-7095, 2022.
DOI for Prominent Electrode Material for Na-, K-, and Mg-ion Batteries: 2D beta-Sb Monolayer
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Promise and reality of organic electrodes from materials design and charge storage perspective
Part of Journal of Materials Chemistry A, p. 15215-15234, 2022.
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Pushing the limit of thermal conductivity of MAX borides and MABs
Part of Journal of Materials Science & Technology, p. 79-88, 2022.
DOI for Pushing the limit of thermal conductivity of MAX borides and MABs
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Pyrophosphate Na2CoP2O7 Polymorphs as Efficient Bifunctional Oxygen Electrocatalysts for Zinc-Air Batteries
Part of ACS Applied Materials and Interfaces, p. 40761-40770, 2022.
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Quadruple perovskite CaCu3Fe2Re2O12: A potential actuator based on a multiscale model
Part of Materials Today Communications, 2022.
DOI for Quadruple perovskite CaCu3Fe2Re2O12: A potential actuator based on a multiscale model Download full text (pdf) of Quadruple perovskite CaCu3Fe2Re2O12: A potential actuator based on a multiscale model
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Quasiparticle Interference as a Direct Experimental Probe of Bulk Odd-Frequency Superconducting Pairing
Part of Physical Review Letters, 2022.
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Quasiperiodic Van der Waals Heterostructures of Graphene and Hexagonal Boron Nitride
Part of Physica status solidi. B, Basic research, 2022.
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Realistic first-principles calculations of the magnetocaloric effect: applications to hcp Gd
Part of MATERIALS RESEARCH LETTERS, p. 156-162, 2022.
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Relativistic Effects in Platinum Nanocluster Catalysis: A Statistical Ensemble-Based Analysis
Part of Journal of Physical Chemistry A, p. 1345-1359, 2022.
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Reply to the 'Comment on "Ultralow magnetostrictive flexible ferromagnetic nanowires"' by D. Faurie, N. Challab, M. Haboussi, and F. Zighem, Nanoscale, 2022, 14, DOI: 10.1039/D1NR01773J COMMENT
Part of Nanoscale, p. 1017-1018, 2022.
DOI for Reply to the 'Comment on "Ultralow magnetostrictive flexible ferromagnetic nanowires"' by D. Faurie, N. Challab, M. Haboussi, and F. Zighem, Nanoscale, 2022, 14, DOI: 10.1039/D1NR01773J COMMENT Download full text (pdf) of Reply to the 'Comment on "Ultralow magnetostrictive flexible ferromagnetic nanowires"' by D. Faurie, N. Challab, M. Haboussi, and F. Zighem, Nanoscale, 2022, 14, DOI: 10.1039/D1NR01773J COMMENT
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Revealing the superlative electrochemical properties of o-B2N2 monolayer in Lithium/Sodium-ion batteries
Part of Nano Energy, 2022.
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Robust topological superconductivity in weakly coupled nanowire-superconductor hybrid structures
Part of Physical Review B, 2022.
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Roles of optical phonons and logarithmic profile of electron-phonon coupling integration in superconducting Sc0.5Y0.5H6 superhydride under pressures
Part of Journal of Alloys and Compounds, 2022.
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Single-molecule DNA sequencing using two-dimensional Ti2C(OH)(2) MXene nanopores: A first-principles investigation
Part of Nano Reseach, p. 9843-9849, 2022.
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Skyrmion-antiskyrmion pair creation and annihilation in a cubic chiral magnet
Part of Nature Physics, p. 863-+, 2022.
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Spin and valence variation in cobalt doped barium strontium titanate ceramics
Part of Physical Chemistry, Chemical Physics - PCCP, p. 19865-19881, 2022.
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Spin-lattice couplings in two-dimensional CrI3 from first-principles computations
Part of Physical Review B, 2022.
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Stabilizing superconductivity of ternary metal pentahydride CaCH5 via electronic topological transitions under high pressure from first principles evolutionary algorithm
Part of Scientific Reports, 2022.
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Strain modulating electronic band gaps and SQ efficiencies of semiconductor 2D PdQ(2) (Q = S, Se) monolayer
Part of Scientific Reports, 2022.
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Strain-mediated ferromagnetism and low-field magnetic reversal in Co doped monolayer WS2
Part of Scientific Reports, 2022.
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Strong Optical Excitation and High Thermoelectric Performance in 2D Holey-Phosphorene Monolayer
Part of Energy Technology, 2022.
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Structures, stabilities, optoelectronic and photocatalytic properties of Janus aluminium mono-chalcogenides Al(Ga, In)STe monolayers
Part of Physica. E, Low-Dimensional systems and nanostructures, 2022.
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Superalkali functionalized two-dimensional haeckelite monolayers: A novel hydrogen storage architecture
Part of International journal of hydrogen energy, p. 33391-33402, 2022.
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Superconducting density of states and band structure at the surface of the candidate topological superconductor Au2Pb
Part of Physical Review Research, 2022.
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Superconducting Gap of Pressure Stabilized (Al0.5Zr0.5)H3 from Ab Initio Anisotropic Migdal-Eliashberg Theory
Part of ACS Omega, p. 28190-28197, 2022.
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Superconducting pairing from repulsive interactions of fermions in a flat-band system
Part of Physical Review B, 2022.
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Synergy of nanocarriers with CRISPR-Cas9 in an emerging technology platform for biomedical appliances: Current insights and perspectives
Part of Materials & design, 2022.
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Temperature-Dependent Chiral-Induced Spin Selectivity Effect: Experiments and Theory
Part of The Journal of Physical Chemistry C, p. 3257-3264, 2022.
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The translational paradigm of nanobiomaterials: Biological chemistry to modern applications
Part of MATERIALS TODAY BIO, 2022.
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Theoretical and experimental study of phase transformation and twinning behavior in metastable high-entropy alloys
Part of Journal of Materials Science & Technology, p. 161-168, 2022.
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Theory of inertial spin dynamics in anisotropic ferromagnets
Part of Physical Review B, 2022.
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Theory of magnetic spin and orbital Hall and Nernst effects in bulk ferromagnets
Part of Physical Review B, 2022.
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Theragnostic application of nanoparticle and CRISPR against food-borne multi-drug resistant pathogens
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Thermal squeezing and nonlinear spectral shift of magnons in antiferromagnetic insulators
Part of New Journal of Physics, 2022.
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Thermo-elastic behavior of hexagonal Sc-Ti-Zr-Hf high-entropy alloys
Part of Journal of Physics D, 2022.
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Time-optimal holonomic quantum computation
Part of Physical review A : covering atomic, molecular, and optical physics and quantum information, 2022.
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TM dopant-induced H-vacancy diffusion kinetics of sodium-lithium alanates: Ab initio study for hydrogen storage improvement
Part of International journal of hydrogen energy, p. 18763-18771, 2022.
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Transition metal substituted MoS2/WS2 van der Waals heterostructure for realization of dilute magnetic semiconductors
Part of Journal of Magnetism and Magnetic Materials, 2022.
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Trans-polyacetylene based organic spin valve for a multifunctional spin-based device: A first principle analysis
Part of JOURNAL OF SCIENCE-ADVANCED MATERIALS AND DEVICES, 2022.
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Tuning the electronic, magnetic, and sensing properties of a single atom embedded microporous C3N6 monolayer towards XO2 (X = C, N, S) gases
Part of New Journal of Chemistry, p. 13752-13765, 2022.
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Tuning the photocatalytic properties of porphyrins for hydrogen evolution reaction: An in-silico design strategy
Part of Journal of Power Sources Advances, 2022.
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Two-Dimensional Bismuthene Nanosheets for Selective Detection of Toxic Gases
Part of ACS Applied Nano Materials, p. 2984-2993, 2022.
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Two-Dimensional Pentagraphyne as a High-Performance Anode Material for Li/Na-Ion Rechargeable Batteries
Part of ACS Applied Nano Materials, p. 10572-10582, 2022.
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Two-Dimensional Perovskite/HfS2 van der Waals Heterostructure as an Absorber Material for Photovoltaic Applications
Part of ACS Applied Energy Materials, p. 2300-2307, 2022.
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Ultrafast manipulation of the NiO antiferromagnetic order via sub-gap optical excitation
Part of Faraday discussions, p. 300-316, 2022.
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Ultrafast modification of the electronic structure of a correlated insulator
Part of Physical Review Research, 2022.
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Understanding the lithiation limits of high-capacity organic battery anodes by atomic charge derivative analysis
Part of Journal of Chemical Physics, 2022.
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Universal quantum computation and quantum error correction using discrete holonomies
Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2022.
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Unraveling the acid-base characterization and solvent effects on the structural and electronic properties of a bis-bidentate bridging ligand
Part of Physical Chemistry, Chemical Physics - PCCP, p. 10222-10240, 2022.
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Unusual Magnetic Features in Two-Dimensional Fe5GeTe2 Induced by Structural Reconstructions
Part of Journal of Physical Chemistry Letters, p. 4877-4883, 2022.
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Vacancy assisted growth of copper tantalum sulfide nanocrystals
Part of Journal of Materials Chemistry A, p. 19925-19934, 2022.
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Weak antilocalization and electron-electron interactions in topological insulator BixTey films deposited by sputtering on Si(100)
Part of Physical Review Materials, 2022.
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X-ray Induced Fragmentation of Protonated Cystine
Part of Journal of Physical Chemistry A, p. 1496-1503, 2022.
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2D MgF2 nanosheet as a promising candidate for thermoelectric material
Part of Materials today, p. 555-558, 2021.
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2p x-ray absorption spectroscopy of 3d transition metal systems
Part of Journal of Electron Spectroscopy and Related Phenomena, 2021.
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3D Lattice-Matching Layered Hydroxide Heterostructure with Improved Interfacial Charge Transfer and Ion Diffusion for High Energy Density Supercapacitor
Part of Advanced Materials Interfaces, 2021.
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A DMI Guide to Magnets Micro-World
Part of Journal of Experimental and Theoretical Physics, p. 506-516, 2021.
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A new CBD-CC-E spectral similarity scale for optimizing computer-simulated UV?vis spectra
Part of Computational and Theoretical Chemistry, 2021.
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A Pt/MnV2O6 nanocomposite for the borohydride oxidation reaction
Part of Journal of Energy Chemistry, p. 428-436, 2021.
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Ab-initio study of the electronic structure and magnetic properties of Ce2Fe17
Part of Journal of Alloys and Compounds, 2021.
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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.
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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.
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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.
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Altered electrochemical properties of iron oxide nanoparticles by carbon enhance molecular biocompatibility through discrepant atomic interaction
Part of MATERIALS TODAY BIO, 2021.
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Antichiral ferromagnetism
Part of Physical Review B, 2021.
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Antimonene Allotropes alpha- and beta-Phases as Promising Anchoring Materials for Lithium-Sulfur Batteries
Part of Energy & Fuels, p. 9001-9009, 2021.
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As a single atom Pd outperforms Pt as the most active co-catalyst for photocatalytic H-2 evolution
Part of ISCIENCE, 2021.
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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.
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Assessing the magnetic order dependent gamma-surface of Cr-Co-Ni alloys
Part of Journal of Materials Science & Technology, p. 66-74, 2021.
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Atomic Structure and Electron Magnetic Circular Dichroism of Individual Rock Salt Structure Antiphase Boundaries in Spinel Ferrites
Part of Advanced Functional Materials, 2021.
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Autoimmunity roots of the thrombotic events after COVID-19 vaccination
Part of Autoimmunity Reviews, 2021.
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Bain Deformation Mechanism and Lifshitz Transition in Magnesium under High Pressure
Part of Physica status solidi. B, Basic research, 2021.
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Band-Order Anomaly at the gamma-Al2O3/SrTiO3 Interface Drives the Electron-Mobility Boost
Part of ACS Nano, p. 4347-4356, 2021.
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Bio-acceptable 0D and 1D ZnO nanostructures for cancer diagnostics and treatment
Part of Materials Today, p. 533-569, 2021.
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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.
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Carbon dioxide reduction mechanism on Ru-based electrocatalysts [Ru(bpy)(2)(CO)(2)](2+): insights from first-principles theory
Part of Sustainable Energy & Fuels, p. 6066-6076, 2021.
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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.
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Cascade of replica bands in flat-band systems: Predictions for twisted bilayer graphene
Part of Physical Review B, 2021.
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Charge Redistribution and Spin Polarization Driven by Correlation Induced Electron Exchange in Chiral Molecules
Part of Nano Letters, p. 3026-3032, 2021.
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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.
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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.
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Complex magnetic textures in Ni/Ir-n/Pt(111) ultrathin films
Part of Physical Review Materials, 2021.
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Computational identification of efficient 2D Aluminium chalcogenides monolayers for optoelectronics and photocatalysts applications
Part of Applied Surface Science, 2021.
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Connection between magnetic interactions and the spin-wave gap of the insulating phase of NaOsO3
Part of Physical Review B, 2021.
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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.
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Core-Level Binding Energy Reveals Hydrogen Bonding Configurations of Water Adsorbed on TiO2 (110) Surface
Part of Physical Review Letters, 2021.
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Correlation between reduced dielectric loss and charge migration kinetics in NdFeO3-modified Ba0.7Sr0.3TiO3 ceramics
Part of Journal of materials science. Materials in electronics, p. 24910-24929, 2021.
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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.
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Curvature-induced effects in semiconducting alkaline-earth metal silicide nanotubes
Part of Physica. E, Low-Dimensional systems and nanostructures, 2021.
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Data-Driven Studies of the Magnetic Anisotropy of Two-Dimensional Magnetic Materials
Part of Journal of Physical Chemistry Letters, p. 12048-12054, 2021.
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Defect evolution behaviors from single sulfur point vacancies to line vacancies in monolayer molybdenum disulfide
Part of Physical Chemistry, Chemical Physics - PCCP, p. 19525-19536, 2021.
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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.
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Deterministic chaos and fractal entropy scaling in Floquet conformal field theories
Part of Physical Review B, 2021.
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Diamagnetic and paramagnetic Meissner effect from odd-frequency pairing in multiorbital superconductors
Part of Physical Review B, 2021.
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Disorder-robust p-wave pairing with odd-frequency dependence in normal metal-conventional superconductor junctions
Part of Physical Review B, 2021.
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Dissociation of air pollutants on the uniform surface of pentagonal BeP2
Part of Applied Surface Science, 2021.
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Distinguishing trivial and topological zero-energy states in long nanowire junctions
Part of Physical Review B, 2021.
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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.
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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.
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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.
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Effects of Atorvastatin on T-Cell Activation and Apoptosis in Systemic Lupus Erythematosus and Novel Simulated Interactions With C-Reactive Protein and Interleukin 6
Part of ACR Open Rheumatology, p. 642-653, 2021.
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Effects of bipolarons on oxidation states, and the electronic and optical properties of W18O49
Part of Physical Chemistry, Chemical Physics - PCCP, p. 25824-25829, 2021.
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Efficient and flexible approach to simulate low-dimensional quantum lattice models with large local Hilbert spaces
Part of SciPost Physics, 2021.
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Efficient numerical method for evaluating normal and anomalous time-domain equilibrium Green's functions in inhomogeneous systems
Part of Physical Review B, 2021.
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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.
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Electrically tunable band gap in strained h-BN/silicene van der Waals heterostructures
Part of Physical Chemistry, Chemical Physics - PCCP, p. 17033-17040, 2021.
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Electron localization function implementation in the exact muffin-tin orbitals method
Part of Physical Review B, 2021.
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Electronic and Transport Properties of Bilayer Phosphorene Nanojunction: Effect of Paired Substitution Doping
Part of ACS APPLIED ELECTRONIC MATERIALS, p. 733-742, 2021.
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Electronic, optical and thermoelectric properties of two-dimensional pentagonal SiGeC4 nanosheet for photovoltaic applications: First-principles calculations
Part of Superlattices and Microstructures, 2021.
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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.
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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.
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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.
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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.
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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.
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Evolution of Spatial Political Community Structures in Sweden 1985–2018
Part of Complex Networks & Their Applications IX, p. 275-285, 2021.
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Fabrication of BP2T functionalized graphene via non-covalent π-π stacking interactions for enhanced ammonia detection
Part of RSC Advances, p. 35982-35987, 2021.
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Formation of Lightweight Ternary Polyhydrides and Their Hydrogen Storage Mechanism
Part of The Journal of Physical Chemistry C, p. 1723-1730, 2021.
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Fractional integral representation in statistical thermodynamics of confined systems
Part of Physical review. E, 2021.
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Frequency-Independent Terahertz Anomalous Hall Effect in DyCo5, Co32Fe68, and Gd27Fe73 Thin Films from DC to 40 THz
Part of Advanced Materials, 2021.
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Frequency-resolved frozen phonon multislice method and its application to vibrational electron energy loss spectroscopy using parallel illumination
Part of Physical Review B, 2021.
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H- and T-Li2O monolayers: Latest addition to 2D flatlands
Part of Applied Surface Science, 2021.
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Harnessing the unique properties of MXenes for advanced rechargeable batteries
Part of Journal of Physics, 2021.
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Heisenberg and anisotropic exchange interactions in magnetic materials with correlated electronic structure and significant spin-orbit coupling
Part of Physical Review B, 2021.
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High-order finite difference method for the Schrödinger equation on deforming domains
Part of Journal of Computational Physics, 2021.
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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.
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High-temperature superconductor of sodalite-like clathrate hafnium hexahydride
Part of Scientific Reports, 2021.
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High-throughput compatible approach for entropy estimation in magnetocaloric materials: FeRh as a test case
Part of Journal of Alloys and Compounds, 2021.
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Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer
Part of New Journal of Chemistry, p. 3892-3900, 2021.
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Ideal superelasticity in Ni-based Heusler alloys
Part of Acta Materialia, 2021.
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Impact of stacking on the optoelectronic properties of 2D ZrS2/GaS heterostructure
Part of Materials today, p. 526-528, 2021.
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In Situ Pseudopotentials for Electronic Structure Theory
Part of The Journal of Physical Chemistry C, p. 15103-15111, 2021.
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Induced odd-frequency superconducting state in vertex-corrected Eliashberg theory
Part of Physical Review B, 2021.
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Influence of intersublattice coupling on the terahertz nutation spin dynamics in antiferromagnets
Part of Physical Review B, 2021.
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Influence of phonon renormalization in Eliashberg theory for superconductivity in two- and three-dimensional systems
Part of Physical Review B, 2021.
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Invariant plastic deformation mechanism in paramagnetic nickel-iron alloys
Part of Proceedings of the National Academy of Sciences of the United States of America, 2021.
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Investigating hollandite-perovskite composite ceramics as a potential waste form for immobilization of radioactive cesium and strontium
Part of Journal of Materials Science, p. 9644-9654, 2021.
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Large-Scale Screening of Interface Parameters in the WC/W System Using Classical Force Field and First-Principles Calculations
Part of The Journal of Physical Chemistry C, p. 3631-3639, 2021.
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Lithium-functionalized boron phosphide nanotubes (BPNTs) as an efficient hydrogen storage carrier
Part of International journal of hydrogen energy, p. 20586-20593, 2021.
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Local electrocatalytic activity of PtRu supported on nitrogen-doped carbon nanotubes towards methanol oxidation by scanning electrochemical microscopy
Part of Journal of Materials Chemistry A, p. 21291-21301, 2021.
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Magnetic Damping in Polycrystalline Thin-Film Fe-V Alloys
Part of Physical Review Applied, 2021.
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Magnetic exchange interactions in yttrium iron garnet: A fully relativistic first-principles investigation
Part of Physical Review B, 2021.
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Magnetocaloric properties of melt-spun MnFe-rich high-entropy alloy
Part of Applied Physics Letters, 2021.
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Material informatics for uranium-bearing equiatomic disordered solid solution alloys
Part of Materials Today Communications, 2021.
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Mechanism of formaldehyde and formic acid formation on (101)-TiO2@Cu-4 systems through CO2 hydrogenation
Part of Sustainable Energy & Fuels, p. 564-574, 2021.
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Mechanisms behind large Gilbert damping anisotropies
Part of Physical Review B, 2021.
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Mechanistic Understanding of the Interactions and Pseudocapacitance of Multi-Electron Redox Organic Molecules Sandwiched between MXene Layers
Part of Advanced Electronic Materials, 2021.
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MnxCr0.3Fe0.5Co0.2Ni0.5Al0.3 high entropy alloys for magnetocaloric refrigeration near room temperature
Part of Journal of Materials Science & Technology, p. 15-20, 2021.
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Molecular toxicity of Benzo(a)pyrene mediated by elicited oxidative stress infer skeletal deformities and apoptosis in embryonic zebrafish
Part of Science of the Total Environment, 2021.
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MXene binder stabilizes pseudocapacitance of conducting polymers
Part of Journal of Materials Chemistry A, p. 20356-20361, 2021.
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Nature of the magnetic moment of cobalt in ordered FeCo alloy
Part of Journal of Physics, 2021.
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Nitrogen-Containing Gas Sensing Properties of 2-D Ti2N and Its Derivative Nanosheets: Electronic Structures Insight
Part of Nanomaterials, 2021.
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NMR Refinement and Peptide Folding Using the GROMACS Software
Part of Journal of Biomolecular NMR, p. 143-149, 2021.
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Novel green phosphorene as a superior chemical gas sensing material
Part of Journal of Hazardous Materials, 2021.
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Odd-frequency pair density wave correlations in underdoped cuprates
Part of New Journal of Physics, 2021.
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One dimensional Au-ZnO hybrid nanostructures based CO2 detection: Growth mechanism and role of the seed layer on sensing performance
Part of Sensors and actuators. B, Chemical, 2021.
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Orbital occupancy and hybridization in strained SrVO3 epitaxial films
Part of Physical Review Materials, 2021.
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Osteoblastic cell response to an additively manufactured zirconium-based bulk metallic glass
Part of 31st Conference of the European Society for Biomaterials., 2021.
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Parameterization of magnetic vector potentials and fields for efficient multislice calculations of elastic electron scattering
Part of ACTA CRYSTALLOGRAPHICA A - FOUNDATION AND ADVANCES, p. 509-518, 2021.
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Phonon-mode specific contributions to room-temperature superconductivity in atomic hydrogen at high pressures
Part of Physical Review B, 2021.
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Polypeptoid Material as an Anchoring Material for Li-S Batteries
Part of ACS Applied Energy Materials, p. 13070-13076, 2021.
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Potential SiX (X = N, P, As, Sb, Bi) homo-bilayers for visible-light photocatalyst applications
Part of Catalysis Science & Technology, p. 4996-5013, 2021.
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Prediction of an unusual trigonal phase of superconducting LaH10 stable at high pressures
Part of Physical Review B, 2021.
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Prediction of half-metallic ferrimagnetic quadruple perovskites ACu(3)Fe(2)Re(2)O(12) (A = Ca, Sr, Ba, Pb, Sc, Y, La) with high Curie temperatures
Part of Physical Review Materials, 2021.
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Pressure-driven structural and spin-state transition in a Hofmann clathrate coordination polymer
Part of Journal of Magnetism and Magnetic Materials, 2021.
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Pressure-induced order-disorder transitions in beta-In2S3: an experimental and theoretical study of structural and vibrational properties
Part of Physical Chemistry, Chemical Physics - PCCP, p. 23625-23642, 2021.
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Pressure-promoted highly-ordered Fe-doped-Ni2B for effective oxygen evolution reaction and overall water splitting
Part of Journal of Materials Chemistry A, p. 6469-6475, 2021.
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Protein orientation in time-dependent electric fields: orientation before destruction
Part of Biophysical Journal, p. 3709-3717, 2021.
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Pseudoelasticity of SrNi2P2 Micropillar via Double Lattice Collapse and Expansion
Part of Nano Letters, p. 7913-7920, 2021.
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Quantifying Spin-Mixed States in Ferromagnets
Part of Physical Review Letters, 2021.
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Quantitative comparison of electrically induced spin and orbital polarizations in heavy-metal/3d-metal bilayers
Part of Physical Review Materials, 2021.
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Reactivity Screening of Single Atoms on Modified Graphene Surface: From Formation and Scaling Relations to Catalytic Activity
Part of Advanced Materials Interfaces, 2021.
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Realizing ferromagnetic insulators in electron doped double perovskites Sr(2-x)AxMnVO(6); A = Sn, Bi
Part of Journal of Magnetism and Magnetic Materials, 2021.
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Realizing nonadiabatic holonomic quantum computation beyond the three-level setting
Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2021.
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Recent Advancements in Nontoxic Halide Perovskites: Beyond Divalent Composition Space
Part of ACS Omega, p. 33240-33252, 2021.
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Reduction of the sintering temperature and dielectric loss of the CCTO ceramic by doping tellurite glass
Part of Ceramics International, p. 10006-10012, 2021.
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Reproducibility in the unfolding process of protein induced by an external electric field
Part of Chemical Science, p. 2030-2038, 2021.
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Löthman, Tomas
Robust Platforms for Superconductivity: Disorder Robustness and Topological Density of States Peaks
2021.
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Role of atomicity in the oxygen reduction reaction activity of platinum sub nanometer clusters: A global optimization study
Part of Journal of Computational Chemistry, p. 1944-1958, 2021.
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Selective decoration of nitrogenated holey graphene (C2N) with titanium clusters for enhanced hydrogen storage application
Part of International journal of hydrogen energy, p. 7371-7380, 2021.
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Self-Assembly and Magnetic Order of Bi-Molecular 2D Spin Lattices of M(II,III) Phthalocyanines on Au(111)
Part of MAGNETOCHEMISTRY, 2021.
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Semiconducting phase of hafnium dioxide under high pressure: a theoretical study by quasi-particle GW calculations
Part of Materials Research Express, 2021.
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Simulations of spatially and angle-resolved vibrational electron energy loss spectroscopy for a system with a planar defect
Part of Physical Review B, 2021.
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Simultaneous mapping of EMCD signals and crystal orientations in a transmission electron microscope
Part of Scientific Reports, 2021.
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Small Organic Molecule Based on Benzothiadiazole for Electrocatalytic Hydrogen Production
Part of Journal of the American Chemical Society, p. 21229-21233, 2021.
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Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions
Part of Scientific Reports, 2021.
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Structural phase transition in monolayer gold(I) telluride: From a room-temperature topological insulator to an auxetic semiconductor
Part of Physical Review B, 2021.
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Structural predictions of superconducting phase in tungsten ditellurides WTe2 from first-principles evolutionary techniques under high pressure
Part of Computational materials science, 2021.
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Structure-property relationships in organic battery anode materials: exploring redox reactions in crystalline Na- and Li-benzene diacrylate using combined crystallography and density functional theory calculations
Part of Materials Advances, p. 1024-1034, 2021.
DOI for Structure-property relationships in organic battery anode materials: exploring redox reactions in crystalline Na- and Li-benzene diacrylate using combined crystallography and density functional theory calculations Download full text (pdf) of Structure-property relationships in organic battery anode materials: exploring redox reactions in crystalline Na- and Li-benzene diacrylate using combined crystallography and density functional theory calculations
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Superconductivity in spin-3/2 systems: Symmetry classification, odd-frequency pairs, and Bogoliubov Fermi surfaces
Part of Physical Review Research, 2021.
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Synergistic vacancy defects and mechanical strain for the modulation of the mechanical, electronic and optical properties of monolayer tungsten disulfide
Part of Physical Chemistry, Chemical Physics - PCCP, p. 6298-6308, 2021.
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Systematic Study of Monolayer to Trilayer CrI3: Stacking Sequence Dependence of Electronic Structure and Magnetism
Part of The Journal of Physical Chemistry C, p. 18467-18473, 2021.
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Temperature Dependence of Charge and Spin Transfer in Azurin
Part of The Journal of Physical Chemistry C, p. 9875-9883, 2021.
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The influence of temperature on the elastic properties of body-centered cubic reduced activation steels
Part of Materials & design, 2021.
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The local atomic structure and thermoelectric properties of Ir-doped ZnO: hybrid DFT calculations and XAS experiments dagger
Part of Journal of Materials Chemistry C, p. 4948-4960, 2021.
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Theoretical Prediction of a Bi-Doped beta-Antimonene Monolayer as a Highly Efficient Photocatalyst for Oxygen Reduction and Overall Water Splitting
Part of ACS Applied Materials and Interfaces, p. 56254-56264, 2021.
DOI for Theoretical Prediction of a Bi-Doped beta-Antimonene Monolayer as a Highly Efficient Photocatalyst for Oxygen Reduction and Overall Water Splitting Download full text (pdf) of Theoretical Prediction of a Bi-Doped beta-Antimonene Monolayer as a Highly Efficient Photocatalyst for Oxygen Reduction and Overall Water Splitting
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Theoretically exploring covalent bonding effect on deformability of B2/β Ti (AlxNb1-x) phase
Part of Computational materials science, 2021.
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Theory of magnon diffuse scattering in scanning transmission electron microscopy
Part of Physical Review B, 2021.
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Thermodynamics and kinetics of 2D g-GeC monolayer as an anode materials for Li/Na-ion batteries
Part of Journal of Power Sources, 2021.
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Threshold switching memristor-based stochastic neurons for probabilistic computing
Part of Materials Horizons, p. 619-629, 2021.
DOI for Threshold switching memristor-based stochastic neurons for probabilistic computing
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Tuning the Nanoparticle Interfacial Properties and Stability of the Core-Shell Structure in Zn-Doped NiMoO4@AWO(4)
Part of ACS Applied Materials and Interfaces, p. 56116-56130, 2021.
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Two-dimensional Janus Sn2SSe and SnGeS2 semiconductors as strong absorber candidates for photovoltaic solar cells: First principles computations
Part of Physica. E, Low-Dimensional systems and nanostructures, 2021.
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Two-dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust Dirac cones
Part of New Journal of Physics, 2021.
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Ultrahigh carrier mobility and light-harvesting performance of 2D penta-PdX2 monolayer
Part of Journal of Materials Science, p. 3846-3860, 2021.
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Unconventional superconductivity mediated solely by isotropic electron-phonon interaction
Part of Physical Review B, 2021.
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Understanding carbon dioxide capture on metal-organic frameworks from first-principles theory: The case of MIL-53(X), with X = Fe3+, Al3+, and Cu2+
Part of Journal of Chemical Physics, 2021.
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What is the Role of Nb on Preferential Hydriding of Double-Phased Uranium, Stabilizing gamma-U, or Avoiding Hydrogen Aggregation?
Part of The Journal of Physical Chemistry C, p. 9364-9370, 2021.
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2D g-C3N4 monolayer for amino acids sequencing
Part of Applied Surface Science, 2020.
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2D Monolayer Boron Sulfide as an Efficient Material for Optical Nanodevices
Part of 3rd international conference on condensed matter & applied physics (ICC-2019), 2020.
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A combined machine learning and density functional theory study of binary Ti-Nb and Ti-Zr alloys: Stability and Young's modulus
Part of Computational materials science, 2020.
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A comparative theoretical investigation of optoelectronic and mechanical properties of KYS2 and KLaS2
Part of Materials Science in Semiconductor Processing, 2020.
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A Game Theoretic Perspective on the Utterance Selection Model for Language Change
Part of The Evolution of Language, 2020.
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A Perspective on Molecular Structure and Bond-Breaking in Radiation Damage in Serial Femtosecond Crystallography
Part of Crystals, 2020.
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Ab initio study of the elastic properties of body-centered cubic Ti-Mo-based alloys
Part of Computational materials science, 2020.
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Analysis of the linear relationship between asymmetry and magnetic moment at the M edge of 3d transition metals
Part of Physical Review Research, 2020.
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Anisotropic destruction of the Fermi surface in inhomogeneous holographic lattices
Part of Journal of High Energy Physics (JHEP), 2020.
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Anomalous Effect of Quantum Interference in Organic Spin Filters
Part of The Journal of Physical Chemistry C, p. 24361-24371, 2020.
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Atomic resolution energy-loss magnetic chiral dichroism measurements enabled by patterned apertures
Part of Physical Review Research, 2020.
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Damas, Giane B.
Atomic Scale Modelling in Photoelectrocatalysis: Towards the Development of Efficient Materials for Solar Fuel Production
2020.
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Naqvi, S. Rabab
Atomistic Modelling of Low Dimensional Materials for Energy Harvesting and Gas Sensing Applications
2020.
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Bulk and monolayer As2S3 as promising thermoelectric material with high conversion performance
Part of Computational materials science, 2020.
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Capacity enhancement of polylithiated functionalized boron nitride nanotubes: an efficient hydrogen storage medium
Part of Physical Chemistry, Chemical Physics - PCCP, p. 15675-15682, 2020.
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Carbides-anti-perovskites Mn3(Sn, Zn)C: Potential candidates for an application in magnetic refrigeration
Part of Physica. E, Low-Dimensional systems and nanostructures, 2020.
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Charge density waves beyond the Pauli paramagnetic limit in 2D systems
Part of Journal of Applied Physics, 2020.
DOI for Charge density waves beyond the Pauli paramagnetic limit in 2D systems
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Chemical Switching of the Magnetic Coupling in a MnPc Dimer by Means of Chemisorption and Axial Ligands
Part of The Journal of Physical Chemistry C, p. 27185-27193, 2020.
DOI for Chemical Switching of the Magnetic Coupling in a MnPc Dimer by Means of Chemisorption and Axial Ligands Download full text (pdf) of Chemical Switching of the Magnetic Coupling in a MnPc Dimer by Means of Chemisorption and Axial Ligands
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Coexistence of Superconductivity and Charge Density Waves in Tantalum Disulfide: Experiment and Theory
Part of Physical Review Letters, 2020.
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Coherent modulation of the electron temperature and electron-phonon couplings in a 2D material
Part of Proceedings of the National Academy of Sciences of the United States of America, p. 8788-8793, 2020.
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Comment on "Quantum interference effects in biphenyl dithiol for gas detection" by J. Prasongkit and A. R. Rocha, RSC Adv., 2016, 64, 59299-59304
Part of RSC Advances, p. 2073-2074, 2020.
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Computational screening of Fe-Ta hard magnetic phases
Part of Physical Review B, 2020.
DOI for Computational screening of Fe-Ta hard magnetic phases
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Core-shell nanostructures: perspectives towards drug delivery applications
Part of Journal of materials chemistry. B, p. 8992-9027, 2020.
DOI for Core-shell nanostructures: perspectives towards drug delivery applications
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Critical assessment of Co-Cu phase diagram from first-principles calculations
Part of Physical Review B, 2020.
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Crystallography of low Z material at ultrahigh pressure: Case study on solid hydrogen
Part of MATTER AND RADIATION AT EXTREMES, 2020.
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Density functional investigations on the adsorption characteristics of nucleobases on germanene nanoribbons
Part of Physica. E, Low-Dimensional systems and nanostructures, 2020.
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Detecting quantum critical points in the t-t ' Fermi-Hubbard model via complex network theory
Part of Scientific Reports, 2020.
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Detecting superconductivity out of equilibrium
Part of Physical Review B, 2020.
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Dimensional crossover and phase transitions in coupled chains: Density matrix renormalization group results
Part of Physical Review B, 2020.
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Direct light-induced spin transfer between different elements in a spintronic Heusler material via femtosecond laser excitation
Part of Science Advances, 2020.
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Direct Writing of Lateral Fluorographene Nanopatterns with Tunable Bandgaps and Its Application in New Generation of Moiré Superlattice
Part of Applied Physics Reviews, 2020.
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Dissociated dislocation-mediated carbon transport and diffusion in austenitic iron
Part of Acta Materialia, p. 43-50, 2020.
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Ductile and brittle crack-tip response in equimolar refractory high-entropy alloys
Part of Acta Materialia, p. 174-187, 2020.
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Effect of Cycling Ion and Solvent on the Redox Chemistry of Substituted Quinones and Solvent-Induced Breakdown of the Correlation between Redox Potential and Electron-Withdrawing Power of Substituents
Part of The Journal of Physical Chemistry C, p. 13609-13617, 2020.
DOI for Effect of Cycling Ion and Solvent on the Redox Chemistry of Substituted Quinones and Solvent-Induced Breakdown of the Correlation between Redox Potential and Electron-Withdrawing Power of Substituents Download full text (pdf) of Effect of Cycling Ion and Solvent on the Redox Chemistry of Substituted Quinones and Solvent-Induced Breakdown of the Correlation between Redox Potential and Electron-Withdrawing Power of Substituents
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Effect of polaron formation on electronic, charge and magnetic properties of Nb12O29
Part of Journal of Alloys and Compounds, 2020.
DOI for Effect of polaron formation on electronic, charge and magnetic properties of Nb12O29
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Efficient and Versatile Model for Vibrational STEM-EELS
Part of Physical Review Letters, 2020.
DOI for Efficient and Versatile Model for Vibrational STEM-EELS
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Electrical and thermal transport properties of Fe-Ni based ternary alloys in the earth's inner core: An ab initio study
Part of Physics of the Earth and Planetary Interiors, 2020.