Publications

Structural Stability and Electronic Properties of 2D MXene Hf3C2F2 Monolayer by Density Functional Theory Approach

Jadav, Rahulkumar P.; Mishra, Pushkar; Kumavat, Sandip; Singh, Deobrat et al.

Part of Biointerface Research in Applied Chemistry, 2023.

DOI for Structural Stability and Electronic Properties of 2D MXene Hf3C2F2 Monolayer by Density Functional Theory Approach

2D Janus and non-Janus diamanes with an in-plane negative Poisson's ratio for energy applications

Singh, Deobrat; Khossossi, Nabil; Luo, Wei; Ainane, Abdelmajid et al.

Part of Materials Today Advances, 2022.

DOI for 2D Janus and non-Janus diamanes with an in-plane negative Poisson's ratio for energy applications Download full text (pdf) of 2D Janus and non-Janus diamanes with an in-plane negative Poisson's ratio for energy applications

A perspective on nonlinearities in coherent magnetization dynamics

Li, Jingwen; Yang, Chia-Jung; Mondal, Ritwik; Tzschaschel, Christian et al.

Part of Applied Physics Letters, 2022.

DOI for A perspective on nonlinearities in coherent magnetization dynamics Download full text (pdf) of A perspective on nonlinearities in coherent magnetization dynamics

Activation-Induced Surface Modulation of Biowaste-Derived Hierarchical Porous Carbon for Supercapacitors

Sharma, Pratigya; Singh, Deobrat; Minakshi, Manickam; Quadsia, Saleha et al.

Part of ChemPlusChem, 2022.

DOI for Activation-Induced Surface Modulation of Biowaste-Derived Hierarchical Porous Carbon for Supercapacitors Download full text (pdf) of Activation-Induced Surface Modulation of Biowaste-Derived Hierarchical Porous Carbon for Supercapacitors

Adiabatic spin dynamics and effective exchange interactions from constrained tight-binding electronic structure theory: Beyond the Heisenberg regime

Streib, Simon; Cardias, Ramon; Pereiro, Manuel; Bergman, Anders et al.

Part of Physical Review B, 2022.

DOI for Adiabatic spin dynamics and effective exchange interactions from constrained tight-binding electronic structure theory: Beyond the Heisenberg regime Download full text (pdf) of Adiabatic spin dynamics and effective exchange interactions from constrained tight-binding electronic structure theory: Beyond the Heisenberg regime

Amorphisation-induced electrochemical stability of solid-electrolytes in Li-metal batteries: The case of Li3ClO

Choi, Young Won; Araujo, Moyses; Lizarraga, Raquel

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

Analysis of molecular ligand functionalization process in nano-molecular electronic devices containing densely packed nano-particle functionalization shells

Sher, Omer; Han, Yuanyuan; Xu, Haoyuan; Li, Hu et al.

Part of Nanotechnology, 2022.

DOI for Analysis of molecular ligand functionalization process in nano-molecular electronic devices containing densely packed nano-particle functionalization shells Download full text (pdf) of Analysis of molecular ligand functionalization process in nano-molecular electronic devices containing densely packed nano-particle functionalization shells

Antibodies Against Phosphorylcholine Among 60-Year-Olds: Clinical Role and Simulated Interactions

Samal, Shailesh Kumar; Panda, Pritam Kumar; Vikstrom, Max; Leander, Karin et al.

Part of Frontiers in Cardiovascular Medicine, 2022.

DOI for Antibodies Against Phosphorylcholine Among 60-Year-Olds: Clinical Role and Simulated Interactions Download full text (pdf) of Antibodies Against Phosphorylcholine Among 60-Year-Olds: Clinical Role and Simulated Interactions

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

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

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

DOI for Artificial intelligence driven in-silico discovery of novel organic lithium-ion battery cathodes Download full text (pdf) of Artificial intelligence driven in-silico discovery of novel organic lithium-ion battery cathodes

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

Mishra, Shashank; Jeanneau, Erwann; Tian, Liang; Nuta, Ioana et al.

Part of Crystal Growth & Design, p. 54-59, 2022.

DOI for 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

Atomically sharp domain walls in an antiferromagnet

Krizek, Filip; Reimers, Sonka; Kaspar, Zdenek; Marmodoro, Alberto et al.

Part of Science Advances, 2022.

DOI for Atomically sharp domain walls in an antiferromagnet Download full text (pdf) of Atomically sharp domain walls in an antiferromagnet

Aurora Borealis in dentistry: The applications of cold plasma in biomedicine

Lata, S.; Chakravorty, Shibani; Mitra, Tamoghni; Pradhan, Prasanti Kumari et al.

Part of MATERIALS TODAY BIO, 2022.

DOI for Aurora Borealis in dentistry: The applications of cold plasma in biomedicine Download full text (pdf) of Aurora Borealis in dentistry: The applications of cold plasma in biomedicine

Band filling effects on the emergence of magnetic skyrmions: Pd/Fe and Pd/Co bilayers on Ir(111)

Miranda, Ivan P.; Klautau, A. B.; Bergman, Anders; Petrilli, H. M.

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)

Biaxial stress and functional groups (T = O, F, and Cl) tuning the structural, mechanical, and electronic properties of monolayer molybdenum carbide

Kotmool, Komsilp; Kaewmaraya, Thanayut; Hussain, Tanveer; Ahuja, Rajeev et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 17862-17869, 2022.

DOI for Biaxial stress and functional groups (T = O, F, and Cl) tuning the structural, mechanical, and electronic properties of monolayer molybdenum carbide

Bifunctional catalytic activity of 2D boron monochalcogenides BX (X = S, Se, Te)

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

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)

Bilinear-biquadratic spin-1 model in the Haldane and dimerized phases

Rakov, Mykhailo V.; Weyrauch, Michael

Part of Physical Review B, 2022.

DOI for Bilinear-biquadratic spin-1 model in the Haldane and dimerized phases

Binding and optical characteristics of polycyclic aromatic hydrocarbons and their nitroderivatives adsorbed on the C3N monolayer

Deshpande, Swapnil; Deshpande, Mrinalini; Hussain, Tanveer; Ahuja, Rajeev

Part of New Journal of Chemistry, p. 2245-2258, 2022.

DOI for Binding and optical characteristics of polycyclic aromatic hydrocarbons and their nitroderivatives adsorbed on the C3N monolayer

Charge and Spin Dynamics and Enantioselectivity in Chiral Molecules

Fransson, Jonas

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

Chiral standing spin waves in skyrmion lattice

Savchenko, Andrii S.; Kuchkin, Vladyslav M.; Rybakov, Filipp N.; Blügel, Stefan et al.

Part of APL MATERIALS, 2022.

DOI for Chiral standing spin waves in skyrmion lattice Download full text (pdf) of Chiral standing spin waves in skyrmion lattice

Chirality enhances oxygen reduction

Sang, Yutao; Tassinari, Francesco; Santra, Kakali; Zhang, Wenyan et al.

Part of Proceedings of the National Academy of Sciences of the United States of America, 2022.

DOI for Chirality enhances oxygen reduction Download full text (pdf) of Chirality enhances oxygen reduction

Classical motion in synthetic monopole fields

Carlsson, Ola

2022.

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Comment on "Nonlinear elasticity of prestressed single crystals at high pressure and various elastic moduli"

Krasilnikov, O. M.; Vekilov, Yu Kh; Simak, Sergei I

Part of Physical Review B, 2022.

DOI for Comment on "Nonlinear elasticity of prestressed single crystals at high pressure and various elastic moduli"

Comment on "Proper and improper chiral magnetic interactions"

Cardias, Ramon; Szilva, Attila; Bergman, Anders; Kvashnin, Yaroslav et al.

Part of Physical Review B, 2022.

DOI for Comment on "Proper and improper chiral magnetic interactions"

Contact electrification through interfacial charge transfer: a mechanistic viewpoint on solid-liquid interfaces

Panda, Pritam Kumar; Singh, Deobrat; Kohler, Mateus H.; de Vargas, Douglas D. et al.

Part of Nanoscale Advances, p. 884-893, 2022.

DOI for Contact electrification through interfacial charge transfer: a mechanistic viewpoint on solid-liquid interfaces Download full text (pdf) of Contact electrification through interfacial charge transfer: a mechanistic viewpoint on solid-liquid interfaces

Correlations between precipitation reactions and electrochemical performance of lithium-sulfur batteries probed by operando scattering techniques

Chien, Yu-Chuan; Lacey, Matthew; Steinke, Nina-Juliane; Brandell, Daniel et al.

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

Crystallinity modulation originates ferroelectricity like nature in piezoelectric selenium

Alluri, Nagamalleswara Rao; Raj, Nirmal Prashanth Maria Joseph; Khandelwal, Gaurav; Panda, Pritam Kumar et al.

Part of Nano Energy, 2022.

DOI for Crystallinity modulation originates ferroelectricity like nature in piezoelectric selenium

Current-induced switching of antiferromagnetic order in Mn2Au from first principles

Selzer, Severin; Salemi, Leandro; Deak, Andras; Simon, Eszter et al.

Part of Physical Review B, 2022.

DOI for Current-induced switching of antiferromagnetic order in Mn2Au from first principles

Dark path holonomic qudit computation

André, Tomas; Sjöqvist, Erik

2022.

Density Functional Theory Description of Paramagnetic Hexagonal Close-Packed Iron

Choi, Youngwon; Dong, Zhihua; Li, Wei; Lizarraga, Raquel et al.

Part of Materials, 2022.

DOI for Density Functional Theory Description of Paramagnetic Hexagonal Close-Packed Iron Download full text (pdf) of Density Functional Theory Description of Paramagnetic Hexagonal Close-Packed Iron

Different fingerprints for the OISTR mechanism in the magnetic alloys experiments

Elhanoty, Mohamed F.; Eriksson, Olle; Knut, Ronny; Karis, Olof et al.

Part of ADVANCES IN ULTRAFAST CONDENSED PHASE PHYSICS III, 2022.

DOI for Different fingerprints for the OISTR mechanism in the magnetic alloys experiments

Dimensionality effects in high-performance thermoelectric materials: Computational and experimental progress in energy harvesting applications

Singh, Deobrat; Ahuja, Rajeev

Part of Wiley Interdisciplinary Reviews. Computational Molecular Science, 2022.

DOI for Dimensionality effects in high-performance thermoelectric materials: Computational and experimental progress in energy harvesting applications Download full text (pdf) of Dimensionality effects in high-performance thermoelectric materials: Computational and experimental progress in energy harvesting applications

Disorder-robust phase crystal in high-temperature superconductors stabilized by strong correlations

Chakraborty, Debmalya; Lofwander, Tomas; Fogelstrom, Mikael; Black-Schaffer, Annica M.

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

Diversity of states in a chiral magnet nanocylinder

Savchenko, Andrii S.; Zheng, Fengshan; Kiselev, Nikolai S.; Yang, Luyan et al.

Part of APL MATERIALS, 2022.

DOI for Diversity of states in a chiral magnet nanocylinder Download full text (pdf) of Diversity of states in a chiral magnet nanocylinder

Dynamical correlations in single-layer CrI₃

Kvashnin, Yaroslav O.; Rudenko, Alexander N.; Thunström, Patrik; Rösner, Malte et al.

Part of Physical Review B, 2022.

DOI for Dynamical correlations in single-layer CrI₃

Dynamical modeling of miR-34a, miR-449a, and miR-16 reveals numerous DDR signaling pathways regulating senescence, autophagy, and apoptosis in HeLa cells

Gupta, Shantanu; Panda, Pritam Kumar; Hashimoto, Ronaldo F.; Samal, Shailesh Kumar et al.

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

Editorial: Green Perspective of Nano-Biotechnology: Nanotoxicity Horizon to Biomedical Applications

Verma, Suresh K.; Suar, Mrutyunjay; Mishra, Yogendra Kumar

Part of Frontiers in Bioengineering and Biotechnology, 2022.

DOI for Editorial: Green Perspective of Nano-Biotechnology: Nanotoxicity Horizon to Biomedical Applications Download full text (pdf) of Editorial: Green Perspective of Nano-Biotechnology: Nanotoxicity Horizon to Biomedical Applications

Effect of phosphorus doping positions on electronic transport properties in the sawtooth penta-graphene nanoribbon: First-principles insights

Phuc, Vo Trung; Thao, Pham Thi Bich; Ahuja, Rajeev; Tien, Nguyen Thanh

Part of Solid State Communications, 2022.

DOI for Effect of phosphorus doping positions on electronic transport properties in the sawtooth penta-graphene nanoribbon: First-principles insights

Effects of composition and magnetism on interfacial energy in Cu-Co alloys

Li, Changle; Lu, Song; Li, Wei; Chen, Qing et al.

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

Effects of Flexible Conjugation-Break Spacers of Non-Conjugated Polymer Acceptors on Photovoltaic and Mechanical Properties of All-Polymer Solar Cells

Chen, Qiaonan; Han, Yung Hee; Franco, Leandro R.; Marchiori, Cleber F. N. et al.

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

Elastic properties of body-centered cubic iron in Earth's inner core

Belonoshko, Anatoly B.; Simak, Sergei I; Olovsson, Weine; Vekilova, Olga Yu.

Part of Physical Review B, 2022.

DOI for Elastic properties of body-centered cubic iron in Earth's inner core Download full text (pdf) of Elastic properties of body-centered cubic iron in Earth's inner core

Electronic and magnetic behaviors of (V, Mn), (V, Fe) and (V, Cu) codoped tin carbide: Ab initio and Monte Carlo calculations

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

Part of Materials Today, p. 448-453, 2022.

DOI for Electronic and magnetic behaviors of (V, Mn), (V, Fe) and (V, Cu) codoped tin carbide: Ab initio and Monte Carlo calculations

Electronic bandstructure modulation of MoX2/ZnO(X:S,Se) heterostructure by applying external electric field

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

Part of SURFACES AND INTERFACES, 2022.

DOI for Electronic bandstructure modulation of MoX2/ZnO(X:S,Se) heterostructure by applying external electric field

Element-selective ultrafast magnetization dynamics of hybrid Stoner-Heisenberg magnets

Elhanoty, Mohamed F.; Eriksson, Olle; Knut, Ronny; Karis, Olof et al.

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

Elucidating the reaction pathway of crystalline multi-metal borides for highly efficient oxygen-evolving electrocatalysts

Zhao, Shijing; Xu, Shishuai; Yao, Jinlei; Chen, Ning et al.

Part of Journal of Materials Chemistry A, p. 1569-1578, 2022.

DOI for Elucidating the reaction pathway of crystalline multi-metal borides for highly efficient oxygen-evolving electrocatalysts

Emerging trends in the nanomedicine applications of functionalized magnetic nanoparticles as novel therapies for acute and chronic diseases

Dash, Sabyasachi; Das, Tuhin; Patel, Paritosh; Panda, Pritam Kumar et al.

Part of Journal of Nanobiotechnology, 2022.

DOI for Emerging trends in the nanomedicine applications of functionalized magnetic nanoparticles as novel therapies for acute and chronic diseases Download full text (pdf) of Emerging trends in the nanomedicine applications of functionalized magnetic nanoparticles as novel therapies for acute and chronic diseases

Engineering the hydrogen storage properties of the perovskite hydride ZrNiH3 by uniaxial/biaxial strain

Rkhis, M.; Laasri, S.; Touhtouh, S.; Hlil, E. K. et al.

Part of International journal of hydrogen energy, p. 3022-3032, 2022.

DOI for Engineering the hydrogen storage properties of the perovskite hydride ZrNiH3 by uniaxial/biaxial strain

Evidence for a delocalization quantum phase transition without symmetry breaking in CeCoIn₅

Maksimovic, Nikola; Eilbott, Daniel H.; Cookmeyer, Tessa; Wan, Fanghui et al.

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

Evidence of hybridization states at the donor/acceptor interface: case of m-MTDATA/PPT

Zhang, Teng; Wang, Tingting; Grazioli, Cesare; Guarnaccio, Ambra et al.

Part of Journal of Physics, 2022.

DOI for Evidence of hybridization states at the donor/acceptor interface: case of m-MTDATA/PPT

Exceptional odd-frequency pairing in non-Hermitian superconducting systems

Cayao, Jorge; Black-Schaffer, Annica M.

Part of Physical Review B, 2022.

DOI for Exceptional odd-frequency pairing in non-Hermitian superconducting systems Download full text (pdf) of Exceptional odd-frequency pairing in non-Hermitian superconducting systems

Exchange scaling of ultrafast angular momentum transfer in 4f antiferromagnets

Windsor, Y. W.; Lee, S-E; Zahn, D.; Borisov, Vladislav et al.

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

Exotic magnetic and electronic properties of layered CrI3 single crystals under high pressure

Ghosh, Anirudha; Singh, Deobrat; Aramaki, T.; Mu, Qingge et al.

Part of Physical Review B, 2022.

DOI for Exotic magnetic and electronic properties of layered CrI3 single crystals under high pressure

Exploring Metastable Phases During Lithiation of Organic Battery Electrode Materials

Pereira de Carvalho, Rodrigo; Alhanash, Mirna; Marchiori, Cleber F. N.; Brandell, Daniel et al.

Part of ChemSusChem, 2022.

DOI for Exploring Metastable Phases During Lithiation of Organic Battery Electrode Materials

Exploring the relationship between Ln leaching and Ln-O binding energy in monazite (Nd, Sm, Eu)

Zhao, Xiaofeng; Li, Yuxiang; Teng, Yuancheng; Liu, Hang et al.

Part of Journal of The American Ceramic Society, p. 553-563, 2022.

DOI for Exploring the relationship between Ln leaching and Ln-O binding energy in monazite (Nd, Sm, Eu)

Exploring V-Fe-Co-Ni-Al and V-Fe-Co-Ni-Cu high entropy alloys for magnetocaloric applications

Eggert, Bruno G. F.; Delczeg-Czirjak, Erna Krisztina; Maccari, Fernando; Kumar, Susmit et al.

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

Ferromagnetism with in-plane magnetization, Dirac spin-gapless semiconducting properties, and tunable topological states in two-dimensional rare-earth metal dinitrides

Yu, Yawei; Chen, Xingqi; Liu, Xiaobiao; Li, Jia et al.

Part of Physical Review B, 2022.

DOI for Ferromagnetism with in-plane magnetization, Dirac spin-gapless semiconducting properties, and tunable topological states in two-dimensional rare-earth metal dinitrides

First-principles calculations of the cleavage energy in random solid solutions: A case study for TiZrNbHf high-entropy alloy

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

Part of Computational materials science, 2022.

DOI for First-principles calculations of the cleavage energy in random solid solutions: A case study for TiZrNbHf high-entropy alloy

First-principles calculations to investigate electronic structure and optical properties of 2D MgCl2 monolayer

Mahida, H. R.; Patel, Abhishek; Singh, Deobrat; Sonvane, Yogesh et al.

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

Salemi, Leandro

First-principles theory of electrically-induced spin and orbital magnetization

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Flexible 3D porous boron nitride interconnected network as a high-performance Li-and Na-ion battery electrodes

Khossossi, Nabil; Singh, Deobrat; Luo, Wei; Ahuja, Rajeev

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

Generalized stacking faults energies of face-centered cubic high-entropy alloys: A first-principles study

Li, Xiaojie; Schonecker, Stephan; Vitos, Levente; Li, Xiaoqing

Part of Intermetallics (Barking), 2022.

DOI for Generalized stacking faults energies of face-centered cubic high-entropy alloys: A first-principles study

Generalized stacking faults energies of face-centered cubic high-entropy alloys: A first-principles study

Li, Xiaojie; Schonecker, Stephan; Vitos, Levente; Li, Xiaoqing

Part of Intermetallics (Barking), 2022.

DOI for Generalized stacking faults energies of face-centered cubic high-entropy alloys: A first-principles study

Genuine geometric quantum gates induced by non-cyclic geodesic evolution of computational basis

Eivarsson, Nils

2022.

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Harnessing elastic anisotropy to achieve low-modulus refractory high-entropy alloys for biomedical applications

Schonecker, Stephan; Li, Xiaojie; Wei, Daixiu; Nozaki, Shogo et al.

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

High-capacity reversible hydrogen storage properties of metal-decorated nitrogenated holey graphenes

Anikina, Ekaterina; Naqvi, S. Rabab; Bae, Hyeonhu; Lee, Hoonkyung et al.

Part of International journal of hydrogen energy, p. 10654-10664, 2022.

DOI for High-capacity reversible hydrogen storage properties of metal-decorated nitrogenated holey graphenes

High-Pressure Structural Transformation Pathway and Electronic Properties of AgGaTe2: Ab Initio Evolutionary Structural Searching

Kotmool, K.; Tsuppayakorn-aek, P.; Luo, Wei; Ahuja, Rajeev et al.

Part of The Journal of Physical Chemistry C, p. 14236-14244, 2022.

DOI for High-Pressure Structural Transformation Pathway and Electronic Properties of AgGaTe2: Ab Initio Evolutionary Structural Searching

Hydoxylated β- and δ-Hexacholorocyclohexane metabolites infer influential intrinsic atomic pathways interaction to elicit oxidative stress-induced apoptosis for bio-toxicity

Singh, Khushbu; Verma, Suresh K.; Patel, Paritosh; Panda, Pritam Kumar et al.

Part of Environmental Research, 2022.

DOI for Hydoxylated β- and δ-Hexacholorocyclohexane metabolites infer influential intrinsic atomic pathways interaction to elicit oxidative stress-induced apoptosis for bio-toxicity

Hydrogen-induced enhancement of thermal stability in VZr(H) metallic glasses

Kaplan, Maciej; Bylin, Johan; Malinovskis, Paulius; Scheicher, Ralph H. et al.

Part of Materialia, 2022.

DOI for Hydrogen-induced enhancement of thermal stability in VZr(H) metallic glasses Download full text (pdf) of Hydrogen-induced enhancement of thermal stability in VZr(H) metallic glasses

Imaging of femtosecond bond breaking and charge dynamics in ultracharged peptides

Eliah Dawod, Ibrahim; Timneanu, Nicusor; Mancuso, Adrian P.; Caleman, Carl et al.

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

Implementing two-qubit gates along paths on the Schmidt sphere

Johansson Saarijärvi, Max

2022.

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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

Mohanty, Swabhiman; Patel, Paritosh; Jha, Ealisha; Panda, Pritam Kumar et al.

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

Influence of deuterium-induced volume changes on optical transmission in Fe/V (001) and Cr/V (001) superlattices

Droulias, S. A.; Grånäs, Oscar; Hartmann, Ola; Komander, Kristina et al.

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

Integrated bioinformatics-cheminformatics approach toward locating pseudo-potential antiviral marine alkaloids against SARS-CoV-2-Mpro

Swain, Shasank S.; Singh, Satya R.; Sahoo, Alaka; Panda, Pritam Kumar et al.

Part of Proteins, p. 1617-1633, 2022.

DOI for Integrated bioinformatics-cheminformatics approach toward locating pseudo-potential antiviral marine alkaloids against SARS-CoV-2-Mpro

Interplay of finite-energy and finite-momentum superconducting pairing

Chakraborty, Debmalya; Black-Schaffer, Annica M.

Part of Physical Review B, 2022.

DOI for Interplay of finite-energy and finite-momentum superconducting pairing Download full text (pdf) of Interplay of finite-energy and finite-momentum superconducting pairing

Investigation of Nd3+ incorporation in Ce-rhabdophane: Insight from structural flexibility and occupation mechanism

Liu, Hang; Zhao, Xiaofeng; Teng, Yuancheng; Li, Yuxiang et al.

Part of Journal of The American Ceramic Society, p. 4974-4985, 2022.

DOI for Investigation of Nd3+ incorporation in Ce-rhabdophane: Insight from structural flexibility and occupation mechanism

Janus Aluminum Oxysulfide Al2OS: A promising 2D direct semiconductor photocatalyst with strong visible light harvesting

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

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

Large Dzyaloshinskii-Moriya interaction and atomic layer thickness dependence in a ferromagnet-WS2 heterostructure

Husain, Sajid; Pal, Sreya; Chen, Xingqi; Kumar, Prabhat et al.

Part of Physical Review B, 2022.

DOI for Large Dzyaloshinskii-Moriya interaction and atomic layer thickness dependence in a ferromagnet-WS2 heterostructure

Magnetism and magnetic structure determination of a selected (Mn,Co)(23)B-6-compound

Rosenqvist Larsen, Simon; Hedlund, Daniel; Clulow, Rebecca; Sahlberg, Martin et al.

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

Magnetism between magnetic adatoms on monolayer NbSe2

Sarkar, S.; Cossu, F.; Kumari, P.; Moghaddam, A. G. et al.

Part of 2D MATERIALS, p. 045012-, 2022.

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Modified KBBF-like Material for Energy Storage Applications: ZnNiBO3(OH) with Enhanced Cycle Life

Hussain, Iftikhar; Hussain, Tanveer; Ahmad, Muhammad; Ma, Xiaoxia et al.

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

Panda, Pritam Kumar; Kumari, Puja; Patel, Paritosh; Samal, Shailesh Kumar et al.

Part of Green Chemistry, p. 1190-1210, 2022.

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Nanocarrier cancer therapeutics with functional stimuli-responsive mechanisms

Kaushik, Neha; Borkar, Shweta B.; Nandanwar, Sondavid K.; Panda, Pritam Kumar et al.

Part of Journal of Nanobiotechnology, 2022.

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Nematic superconductivity in magic-angle twisted bilayer graphene from atomistic modeling

Löthman, Tomas; Schmidt, Johann; Parhizgar, Fariborz; Black-Schaffer, Annica M.

Part of Communications Physics, 2022.

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Nonequilibrium sub-10 nm spin-wave soliton formation in FePt nanoparticles

Turenne, Diego; Yaroslavtsev, Alexander; Wang, Xiaocui; Unikandanuni, Vivek et al.

Part of Science Advances, 2022.

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Observation of multiple nodal lines in SmSbTe

Regmi, Sabin; Dhakal, Gyanendra; Cheenicode Kabeer, Fairoja; Harrison, Neil et al.

Part of Physical Review Materials, 2022.

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On the energy gap determination of organic optoelectronic materials: the case of porphyrin derivatives

Aderne, Rian E.; Borges, Bruno Gabriel A. L.; Avila, Harold C.; von Kieseritzky, Fredrik et al.

Part of Materials Advances, p. 1791-1803, 2022.

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Carvalho, Rodrigo P.

Organic Electrode Battery Materials: A Journey from Quantum Mechanics to Artificial Intelligence

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Persistent half-metallic ferromagnetism in a (111)-oriented manganite superlattice

Cossu, Fabrizio; Kim, Heung-Sik; Sanyal, Biplab; Di Marco, Igor

Part of NPJ COMPUTATIONAL MATERIALS, 2022.

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Phage delivered CRISPR-Cas system to combat multidrug-resistant pathogens in gut microbiome

Nath, Arijit; Bhattacharjee, Rahul; Nandi, Aditya; Sinha, Adrija et al.

Part of Biomedicine and Pharmacotherapy, 2022.

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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

Allal, Adel; Halit, Mohamed; Saib, Salima; Luo, Wei et al.

Part of Materials Science in Semiconductor Processing, 2022.

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Plasmodium falciparum HSP40 protein eCiJp traffics to the erythrocyte cytoskeleton and interacts with the human HSP70 chaperone HSPA1

Sahu, Welka; Bai, Tapaswini; Panda, Pritam Kumar; Mazumder, Archita et al.

Part of FEBS Letters, p. 95-111, 2022.

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Plasmonic lasers turn magnetic

Oppeneer, Peter M.; Kapaklis, Vassilios

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

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Polarizability and Orientation Dynamics of Small Proteins

Koerfer, Ebba

2022.

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Preparation and characterization of SiC-ZAC composite material for immobilizing the simulated radioactive graphite

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

Part of Progress in nuclear energy (New series), 2022.

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Preparation and dielectric properties of La doped NBCCTO ceramics

Hu, Qi; Tang, Jiayuan; Teng, Yuancheng; Zhao, Xiaofeng et al.

Part of Journal of Electroceramics, p. 117-126, 2022.

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

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

Part of Journal of Alloys and Compounds, 2022.

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Pressure induced structural phase transition and piezochromism in photovoltaic sillen compounds PbBiO2X (X = Cl, Br & I)

Majumdar, Arnab; Ahuja, Rajeev

Part of APPLIED MATERIALS TODAY, 2022.

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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

Kibbou, Moussa; Haman, Zakaryae; Khossossi, Nabil; Singh, Deobrat et al.

Part of Journal of Solid State Chemistry, 2022.

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Progress and challenges in layered two-dimensional hybrid perovskites

Mohanty, Prajna Parimita; Ahuja, Rajeev; Chakraborty, Sudip

Part of Nanotechnology, 2022.

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Prominent Electrode Material for Na-, K-, and Mg-ion Batteries: 2D beta-Sb Monolayer

Shaikh, Gaushiya A.; Cornil, David; Gupta, Sanjeev K.; Ahuja, Rajeev et al.

Part of Energy & Fuels, p. 7087-7095, 2022.

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Promise and reality of organic electrodes from materials design and charge storage perspective

Banerjee, Amitava; Khossossi, Nabil; Luo, Wei; Ahuja, Rajeev

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

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

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

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Quasicrystal nanowires in SNS-junctions

Sandberg, Anna

2022.

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Quasiperiodic Van der Waals Heterostructures of Graphene and Hexagonal Boron Nitride

Bhandary, Sumanta; Haldar, Soumyajyoti; Sanyal, Biplab

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

Vieira, Rafael Martinho; Eriksson, Olle; Bjorkman, T.; Bergman, Anders et al.

Part of MATERIALS RESEARCH LETTERS, p. 156-162, 2022.

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Recursion methods for solving the Schrödinger equation

Lindberg, Thor; Ljungar, Anton; Engström, Emy

2022.

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Relativistic Effects in Platinum Nanocluster Catalysis: A Statistical Ensemble-Based Analysis

Nair, Akhil S.; Anoop, Anakuthil; Ahuja, Rajeev; Pathak, Biswarup

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

Muscas, Giuseppe; Jönsson, Petra; Kamalakar, M. Venkata

Part of Nanoscale, p. 1017-1018, 2022.

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Resonant inelastic soft x-ray scattering on LaPt₂Si₂

Mukkattukavil, Deepak John; Hellsvik, Johan; Ghosh, Anirudha; Chatzigeorgiou, Evanthia et al.

Part of Journal of Physics, 2022.

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Revealing the superlative electrochemical properties of o-B2N2 monolayer in Lithium/Sodium-ion batteries

Khossossi, Nabil; Luo, Wei; Haman, Zakaryae; Singh, Deobrat et al.

Part of Nano Energy, 2022.

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Robust topological superconductivity in weakly coupled nanowire-superconductor hybrid structures

Awoga, Oladunjoye A.; Cayao, Jorge; Black-Schaffer, Annica M.

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

Sukmas, Wiwittawin; Tsuppayakorn-aek, Prutthipong; Pinsook, Udomsilp; Ahuja, Rajeev et al.

Part of Journal of Alloys and Compounds, 2022.

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Skyrmion-antiskyrmion pair creation and annihilation in a cubic chiral magnet

Zheng, Fengshan; Kiselev, Nikolai S.; Yang, Luyan; Kuchkin, Vladyslav M. et al.

Part of Nature Physics, p. 863-+, 2022.

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Solving the Bose-Hubbard model in new ways

Sowa, Artur; Fransson, Jonas

Part of QUANTUM, 2022.

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Spin and valence variation in cobalt doped barium strontium titanate ceramics

Kaur, Anumeet; Singh, Deobrat; Das, Arkaprava; Asokan, K. et al.

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

Sadhukhan, Banasree; Bergman, Anders; Kvashnin, Yaroslav; Hellsvik, Johan et al.

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

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

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

Raval, Dhara; Gupta, Sanjeev K.; Gajjar, P. N.; Ahuja, Rajeev

Part of Scientific Reports, 2022.

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Strain-mediated ferromagnetism and low-field magnetic reversal in Co doped monolayer WS2

Jena, Anjan Kumar; Mallik, Sameer Kumar; Sahu, Mousam Charan; Sahoo, Sandhyarani et al.

Part of Scientific Reports, 2022.

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Strong momentum-dependent electron-magnon renormalization of a surface resonance on iron

Andres, Beatrice; Weinelt, Martin; Ebert, Hubert; Braun, Juergen et al.

Part of Applied Physics Letters, 2022.

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Structural and electronic properties of the random alloy ZnSexS1-x

Sarkar, S.; Eriksson, Olle; Sarma, D. D.; Di Marco, Igor

Part of Physical Review B, 2022.

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Structures, stabilities, optoelectronic and photocatalytic properties of Janus aluminium mono-chalcogenides Al(Ga, In)STe monolayers

Bahti, Soukaina; Kibbou, Moussa; Khossossi, Nabil; Essaoudi, Ismail et al.

Part of Physica. E, Low-Dimensional systems and nanostructures, 2022.

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Studies on Reverse Engineering of Constant Frequence Geometric Quantum Gates

Zijin, Wu

2022.

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Superconducting density of states and band structure at the surface of the candidate topological superconductor Au2Pb

Martin-Vega, Francisco; Herrera, Edwin; Wu, Beilun; Barrena, Victor et al.

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

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

Part of ACS Omega, p. 28190-28197, 2022.

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Superconducting quantum interference at the atomic scale

Karan, Sujoy; Huang, Haonan; Padurariu, Ciprian; Kubala, Bjoern et al.

Part of Nature Physics, p. 893-+, 2022.

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Temperature-Dependent Chiral-Induced Spin Selectivity Effect: Experiments and Theory

Das, Tapan Kumar; Tassinari, Francesco; Naaman, Ron; Fransson, Jonas

Part of The Journal of Physical Chemistry C, p. 3257-3264, 2022.

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Theoretical and experimental study of phase transformation and twinning behavior in metastable high-entropy alloys

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

Part of Journal of Materials Science & Technology, p. 161-168, 2022.

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Theory of inertial spin dynamics in anisotropic ferromagnets

Cherkasskii, Mikhail; Barsukov, Igor; Mondal, Ritwik; Farle, Michael et al.

Part of Physical Review B, 2022.

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Theory of magnetic spin and orbital Hall and Nernst effects in bulk ferromagnets

Salemi, Leandro; Oppeneer, Peter M.

Part of Physical Review B, 2022.

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Theragnostic application of nanoparticle and CRISPR against food-borne multi-drug resistant pathogens

Bhattacharjee, Rahul; Nandi, Aditya; Mitra, Priya; Saha, Koustav et al.

Part of MATERIALS TODAY BIO, 2022.

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Thermally induced magnetic order from glassiness in elemental neodymium

Verlhac, Benjamin; Niggli, Lorena; Bergman, Anders; Kamber, Umut et al.

Part of Nature Physics, p. 905-911, 2022.

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Thermodefect voltage in graphene nanoribbon junctions

Aydin, Alhun; Sisman, Altug; Fransson, Jonas; Black-Schaffer, Annica M. et al.

Part of Journal of Physics, 2022.

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Thermo-elastic behavior of hexagonal Sc-Ti-Zr-Hf high-entropy alloys

Huang, Shuo; Cheng, Jie; Liu, Lei; Li, Wei et al.

Part of Journal of Physics D, 2022.

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Thermophysical properties of helium and hydrogen mixtures under high pressure predicted by ab-initio calculations: Implications for Saturn and Jupiter planets

Zidane, Mustapha; Salmani, El Mehdi; Majumdar, Arnab; Elmoulat, Meryem et al.

Part of Chemical Physics, 2022.

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Tight-bindning theory of superconductivity

Sandberg, Anna

2022.

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Time-optimal holonomic quantum computation

O. Alves, Gabriel

2022.

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Time-optimal holonomic quantum computation

Alves, Gabirel O.; Sjöqvist, Erik

Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2022.

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TM dopant-induced H-vacancy diffusion kinetics of sodium-lithium alanates: Ab initio study for hydrogen storage improvement

Pluengphon, Prayoonsak; Tsuppayakorn-aek, Prutthipong; Sukmas, Wiwittawin; Inceesungvorn, Burapat et al.

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

Mallik, Sameer Kumar; Jena, Anjan Kumar; Sharma, Neha Kapila; Sahoo, Sandhyarani et al.

Part of Journal of Magnetism and Magnetic Materials, 2022.

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Transitionless quantum driving in spin echo

Gregefalk, Anton; Sjöqvist, Erik

Part of Physical Review Applied, 2022.

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Trans-polyacetylene based organic spin valve for a multifunctional spin-based device: A first principle analysis

Gaurav, Kumar; SanthiBhushan, Boddepalli; Gutierrez, Gonzalo; Ahuja, Rajeev et al.

Part of JOURNAL OF SCIENCE-ADVANCED MATERIALS AND DEVICES, 2022.

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Tuning skyrmions in B20 compounds by 4d and 5d doping

Borisov, Vladislav; Xu, Qichen; Ntallis, Nikolaos; Clulow, Rebecca et al.

Part of Physical Review Materials, 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

Deshpande, Swapnil; Deshpande, Mrinalini; Ahuja, Rajeev; Hussain, Tanveer

Part of New Journal of Chemistry, p. 13752-13765, 2022.

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

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

Part of Journal of Physics D, 2022.

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Tuning the photocatalytic properties of porphyrins for hydrogen evolution reaction: An in-silico design strategy

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

Part of JOURNAL OF POWER SOURCES ADVANCES, 2022.

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

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

Part of Applied Surface Science, 2022.

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Two-Dimensional Perovskite/HfS2 van der Waals Heterostructure as an Absorber Material for Photovoltaic Applications

Singh, Deobrat; Ahuja, Rajeev

Part of ACS Applied Energy Materials, p. 2300-2307, 2022.

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Uniaxial pressure effects in the two-dimensional van der Waals ferromagnet CrI3

Arneth, J.; Jonak, M.; Spachmann, S.; Abdel-Hafiez, Mahmoud et al.

Part of Physical Review B, 2022.

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Universal quantum computation and quantum error correction using discrete holonomies

Mommers, Cornelis, J. G.; Sjöqvist, Erik

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

Franco, Leandro Rezende; Figueiredo Toledo, Kalil Cristhian; Matias, Tiago Araujo; Benavides, Paola Andrea et al.

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

Ershadrad, Soheil; Ghosh, Sukanya; Wang, Duo; Kvashnin, Yaroslav et al.

Part of Journal of Physical Chemistry Letters, p. 4877-4883, 2022.

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Weak antilocalization and electron-electron interactions in topological insulator BixTey films deposited by sputtering on Si(100)

Pandey, Lalit; Husain, Sajid; Chen, Xin; Barwal, Vineet et al.

Part of Physical Review Materials, 2022.

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X-ray Induced Fragmentation of Protonated Cystine

Gopakumar, Geethanjali; Svensson, Pamela; Grånäs, Oscar; Brena, Barbara et al.

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

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

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

DOI for 2D MgF₂ nanosheet as a promising candidate for thermoelectric material

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

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

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

Liu, Huanji; Zhu, Juncheng; Tian, Dan; Pereira de Carvalho, Rodrigo et al.

Part of Advanced Materials Interfaces, 2021.

DOI for 3D Lattice-Matching Layered Hydroxide Heterostructure with Improved Interfacial Charge Transfer and Ion Diffusion for High Energy Density Supercapacitor

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

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

Part of Physical Review B, 2021.

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

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

Part of Computational materials science, 2021.

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A DMI Guide to Magnets Micro-World

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

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

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

Part of Computational and Theoretical Chemistry, 2021.

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A Pt/MnV2O6 nanocomposite for the borohydride oxidation reaction

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

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

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A spatial analysis of parliamentary elections in Sweden 1985-2018

Michaud, Jérôme; Mäkinen, Ilkka H.; Szilva, Attila; Frisk, Emil

Part of Applied Network Science, 2021.

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

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

Part of Computers in Biology and Medicine, 2021.

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

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

Part of Physical Review B, 2021.

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

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

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

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

Part of Applied Physics Letters, 2021.

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

Adiabatic Shortcut to Geometric Quantum Computation in Noiseless Subsystems

Gregefalk, Anton

2021.

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

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

Part of Journal of Physics, 2021.

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

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

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

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

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

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

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

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Alloying effect on the order-disorder transformation in tetragonal FeNi

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

Part of Scientific Reports, 2021.

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

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

Part of MATERIALS TODAY BIO, 2021.

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

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

Part of Applied Physics Reviews, 2021.

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

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

Part of Physical Review B, 2021.

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

Anisotropic superconductivity in the spin-vortex antiferromagnetic superconductor CaK(Fe_0.95Ni_0.05)₄As₄

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

Part of Physical Review B, 2021.

DOI for Anisotropic superconductivity in the spin-vortex antiferromagnetic superconductor CaK(Fe_0.95Ni_0.05)₄As₄

Anisotropic ultrafast spin dynamics in epitaxial cobalt

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

Part of Applied Physics Letters, 2021.

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Anisotropically large anomalous and topological Hall effect in a kagome magnet

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

Part of Physical Review B, 2021.

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Antichiral ferromagnetism

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

Part of Physical Review B, 2021.

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

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

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

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

Panigrahi, Puspamitra; Pal, Yash; Hussain, Tanveer; Ahuja, Rajeev

Part of Applied Surface Science, 2021.

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

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

Part of ISCIENCE, 2021.

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

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

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

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

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

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

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

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

Part of Advanced Functional Materials, 2021.

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

Autoimmunity roots of the thrombotic events after COVID-19 vaccination

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

Part of Autoimmunity Reviews, 2021.

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Bain Deformation Mechanism and Lifshitz Transition in Magnesium under High Pressure

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

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

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

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

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

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

Part of Materials Today Communications, 2021.

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

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

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

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

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

Can experiment determine the stacking fault energy of metastable alloys?

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

Part of Materials & design, 2021.

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Carbon dioxide reduction mechanism on Ru-based electrocatalysts [Ru(bpy)(2)(CO)(2)](2+): insights from first-principles theory

Damas, Giane; Ivashchenko, Dmytro A.; Rivalta, Ivan; Araujo, Moyses

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

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

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

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

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

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

Part of Physical Review B, 2021.

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Catalyzing Bond-Dissociation in Graphene via Alkali-Iodide Molecules

Vats, Nilesh; Negi, Devendra S.; Singh, Deobrat; Sigle, Wilfried et al.

Part of Small, 2021.

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

Fransson, Jonas

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

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

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

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

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

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

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

Part of Nano Energy, 2021.

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

Coexisting commensurate and incommensurate charge ordered phases in CoO

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

Part of Scientific Reports, 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

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

Part of Computer Physics Communications, 2021.

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

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

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

Part of Journal of Magnetism and Magnetic Materials, 2021.

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

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

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

Part of Physical Review Materials, 2021.

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

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

Part of Acta Materialia, 2021.

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

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

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

Part of Applied Surface Science, 2021.

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

Edin, Emil

Computational Insights into Atomic Scale Wear Processes in Cemented Carbides

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Confinement-induced zero-bias peaks in conventional superconductor hybrids

Cayao, Jorge; Burset, Pablo

Part of Physical Review B, 2021.

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Connection between magnetic interactions and the spin-wave gap of the insulating phase of NaOsO3

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

Part of Physical Review B, 2021.

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Constructing Numerical Methods For Solving The Guiding Equation In Bohmian Mechanics

Robert, Nilsson

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)

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

Part of Physical Review Materials, 2021.

DOI for 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)

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

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

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

Kaur, Anumeet; Singh, Deobrat; Das, Arkaprava; Singh, Surinder et al.

Part of Journal of materials science. Materials in electronics, p. 24910-24929, 2021.

DOI for Correlation between reduced dielectric loss and charge migration kinetics in NdFeO3-modified Ba0.7Sr0.3TiO3 ceramics

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

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

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

DOI for Correlation of Yu-Shiba-Rusinov States and Kondo Resonances in Artificial Spin Arrays on an s-Wave Superconductor Download full text (pdf) of Correlation of Yu-Shiba-Rusinov States and Kondo Resonances in Artificial Spin Arrays on an s-Wave Superconductor

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

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

Part of Biomolecules, 2021.

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

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

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

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

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

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

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

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

Part of Acta Materialia, 2021.

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Data-Driven Studies of the Magnetic Anisotropy of Two-Dimensional Magnetic Materials

Xie, Yiqi; Tritsaris, Georgios A.; Grånäs, Oscar; Rhone, Trevor David

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

Gao, Chan; Yang, Xiaoyong; Jiang, Ming; Chen, Lixin et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 19525-19536, 2021.

DOI for Defect evolution behaviors from single sulfur point vacancies to line vacancies in monolayer molybdenum disulfide

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

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

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

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

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

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

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

Deterministic chaos and fractal entropy scaling in Floquet conformal field theories

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

Part of Physical Review B, 2021.

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

Parhizgar, Fariborz; Black-Schaffer, Annica M.

Part of Physical Review B, 2021.

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Difference between angular momentum and pseudoangular momentum

Streib, Simon

Part of Physical Review B, 2021.

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Direction-Sensitive Magnetophotonic Surface Crystals

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

Part of Advanced Photonics Research, 2021.

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Dislocation-Driven Relaxation Processes at the Conical to Helical Phase Transition in FeGe

Schoenherr, Peggy; Stepanova, Mariia; Lysne, Erik Nikolai; Kanazawa, Naoya et al.

Part of ACS Nano, p. 17508-17514, 2021.

DOI for Dislocation-Driven Relaxation Processes at the Conical to Helical Phase Transition in FeGe

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

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

Part of Physical Review B, 2021.

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Dissociation of air pollutants on the uniform surface of pentagonal BeP2

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

Part of Applied Surface Science, 2021.

DOI for Dissociation of air pollutants on the uniform surface of pentagonal BeP2

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

Cayao, Jorge; Black-Schaffer, Annica M.

Part of Physical Review B, 2021.

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

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

Part of Materials Today Communications, 2021.

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

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

Majumdar, Arnab; Chowdhury, Suman; Ahuja, Rajeev

Part of Nano Energy, 2021.

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

Dynamic magnetoelastic boundary conditions and the pumping of phonons

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

Part of Physical Review B, 2021.

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Esteban-Puyuelo, Raquel

Dynamics of excited electronic states in functional materials

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

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

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

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

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

Alhanash, Mirna

2021.

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

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

2021.

Effect of layered geological structures on borehole heat transfer

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

Part of Geothermics, 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

Schonecker, Stephan; Li, Wei; Vitos, Levente; Li, Xiaoqing

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

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

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

Sun, Jitong; Panda, Pritam Kumar; Samal, Shailesh Kumar; Ahuja, Rajeev et al.

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

Migas, D. B.; Filonov, A. B.; Skorodumova, Natalia V.

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

Köhler, Thomas; Stolpp, Jan; Paeckel, Sebastian

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

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

Part of Physical Review B, 2021.

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Elastic constants, electronic structures and thermal conductivity of monolayer XO2 (X = Ni, Pd, Pt)

Wen-Yu, Fang; Yue, Chen; Pan, Ye; Hao-Ren, Wei et al.

Part of Wuli xuebao, 2021.

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

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

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

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

Electrically tunable band gap in strained h-BN/silicene van der Waals heterostructures

de Vargas, Douglas D.; Köhler, Mateus H.; Baierle, Rogério J.

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

Levämäki, H.; Vitos, Levente

Part of Physical Review B, 2021.

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

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

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

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

Part of Superlattices and Microstructures, 2021.

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

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

Alhanash, Mirna

2021.

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Electron-Phonon Coupling and Electron-Phonon Scattering in SrVO3

Mirjolet, Mathieu; Rivadulla, Francisco; Marsik, Premysl; Borisov, Vladislav et al.

Part of Advanced Science, 2021.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Part of Computational materials science, 2021.

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

Equation of motion truncation scheme based on partial orthogonalization

Catalano, Francesco; Nilsson, Johan

Part of European Physical Journal B, 2021.

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Evolution of Spatial Political Community Structures in Sweden 1985–2018

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

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

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Exchange constants for local spin Hamiltonians from tight-binding models

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

Part of Physical Review B, 2021.

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

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

Part of Computational materials science, 2021.

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Exploring multichannel superconductivity in ThFeAsN

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

Part of Physical Review B, 2021.

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

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

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

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Floquet engineering bulk odd-frequency superconducting pairs

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

Part of Physical Review B, 2021.

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Formation of Lightweight Ternary Polyhydrides and Their Hydrogen Storage Mechanism

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

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

Sisman, Altug; Fransson, Jonas

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

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

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

Zeiger, Paul; Rusz, Jan

Part of Physical Review B, 2021.

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

Cardoso, Gunther Luft; Piquini, Paulo Cesar; Ahuja, Rajeev

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

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Geometric and holonomic quantum computation

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

2021.

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

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

Part of Applied Surface Science, 2021.

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

Harnessing the unique properties of MXenes for advanced rechargeable batteries

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

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

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

Part of Physical Review B, 2021.

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

Ljungberg Rydin, Ylva; Mattsson, Ken; Werpers, Jonatan; Sjöqvist, Erik

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

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

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

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High-temperature superconductor of sodalite-like clathrate hafnium hexahydride

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

Part of Scientific Reports, 2021.

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High-throughput compatible approach for entropy estimation in magnetocaloric materials: FeRh as a test case

Vieira, Rafael Martinho; Eriksson, Olle; Bergman, Anders; Herper, Heike C.

Part of Journal of Alloys and Compounds, 2021.

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How to avoid dendrite formation in metal batteries: Innovative strategies for dendrite suppression

Aslam, Muhammad Kashif; Niu, Yubin; Hussain, Tanveer; Tabassum, Hassina et al.

Part of Nano Energy, 2021.

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Hydrogenation and oxidation enhances the thermoelectric performance of Si₂BN monolayer

Mahida, H. R.; Singh, Deobrat; Sonvane, Yogesh; Gupta, Sanjeev K. et al.

Part of New Journal of Chemistry, p. 3892-3900, 2021.

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Ideal superelasticity in Ni-based Heusler alloys

Cao, Peiyu; Tian, Fuyang; Li, Wei; Vitos, Levente et al.

Part of Acta Materialia, 2021.

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Impact of stacking on the optoelectronic properties of 2D ZrS₂/GaS heterostructure

Patel, Abhishek; Singh, Deobrat; Sonvane, Yogesh; Thakor, P. B. et al.

Part of Materials today, p. 526-528, 2021.

DOI for Impact of stacking on the optoelectronic properties of 2D ZrS₂/GaS heterostructure

In Situ Pseudopotentials for Electronic Structure Theory

Björnson, Kristofer; Wills, John Michael; Alouani, Mebarek; Grånäs, Oscar et al.

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

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

Part of Physical Review B, 2021.

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Influence of intersublattice coupling on the terahertz nutation spin dynamics in antiferromagnets

Mondal, Ritwik; Oppeneer, Peter M.

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

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

Part of Physical Review B, 2021.

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Intrinsic atomic interaction at molecular proximal vicinity infer cellular biocompatibility of antibacterial nanopepper

Jha, Ealisha; Panda, Pritam Kumar; Patel, Paritosh; Kumari, Puja et al.

Part of Nanomedicine, p. 307-322, 2021.

DOI for Intrinsic atomic interaction at molecular proximal vicinity infer cellular biocompatibility of antibacterial nanopepper

Invariant plastic deformation mechanism in paramagnetic nickel-iron alloys

Dong, Zhihua; Li, Wei; Schoenecker, Stephan; Jiang, Bin et al.

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

Ma, Jiang; Fang, Zhiwei; Yang, Xiaoyong; Wang, Bo et al.

Part of Journal of Materials Science, p. 9644-9654, 2021.

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Kinetic samplers for neural quantum states

Bagrov, Andrey A.; Iliasov, Askar A.; Westerhout, Tom

Part of Physical Review B, 2021.

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Large-Scale Fabrication of Wettability-Controllable Coatings for Optimizing Condensate Transfer Ability

Wang, Shanlin; Zhao, Xiaofeng; Teng, Yuancheng; Chen, Xintao et al.

Part of Langmuir, p. 2476-2484, 2021.

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Large-Scale Screening of Interface Parameters in the WC/W System Using Classical Force Field and First-Principles Calculations

Edin, Emil; Blomqvist, Andreas; Luo, Wei; Ahuja, Rajeev

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

Luft Cardoso, Günther; Piquini, Paulo Cesar; Khossossi, Nabil; Ahuja, Rajeev

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

Gupta, Divyani; Chakraborty, Sudip; Amorim, Rodrigo G.; Ahuja, Rajeev et al.

Part of Journal of Materials Chemistry A, p. 21291-21301, 2021.

DOI for Local electrocatalytic activity of PtRu supported on nitrogen-doped carbon nanotubes towards methanol oxidation by scanning electrochemical microscopy

Local structural evolution in the anionic solid solution ZnSe_xS_1-x

Dan, Tinku; Mohanty, Ashutosh; Dutta, Anirban; Varma, Rahul Mahavir et al.

Part of Physical Review B, 2021.

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Magnetic Damping in Polycrystalline Thin-Film Fe-V Alloys

Arora, Monika; Delczeg-Czirjak, Erna K.; Riley, Grant; Silva, T. J. et al.

Part of Physical Review Applied, 2021.

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Magnetic exchange interactions in yttrium iron garnet: A fully relativistic first-principles investigation

Gorbatov, O. , I; Johansson, G.; Jakobsson, A.; Mankovsky, S. et al.

Part of Physical Review B, 2021.

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Magnetocaloric properties of melt-spun MnFe-rich high-entropy alloy

Huang, Shuo; Dong, Zhihua; Mu, Wangzhong; Stroem, Valter et al.

Part of Applied Physics Letters, 2021.

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Magnon-magnon entanglement and its quantification via a microwave cavity

Mousolou, Vahid Azimi; Liu, Yuefei; Bergman, Anders; Delin, Anna et al.

Part of Physical Review B, 2021.

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Majority gate for two-dimensional ferromagnets lacking inversion symmetry

Ntallis, Nikolaos; Bergman, Anders; Delin, Anna; Eriksson, Olle et al.

Part of Physical Review Research, 2021.

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Manipulation of Stacking Order in Td-WTe2 by Ultrafast Optical Excitation

Ji, Shaozheng; Grånäs, Oscar; Weissenrieder, Jonas

Part of ACS Nano, p. 8826-8835, 2021.

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Material informatics for uranium-bearing equiatomic disordered solid solution alloys

Huang, He; Wang, Xin; Shi, Jie; Huang, Huogen et al.

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

Singh, Deobrat; Gupta, Sanjeev K.; Seriani, Nicola; Lukacevic, Igor et al.

Part of Sustainable Energy & Fuels, p. 564-574, 2021.

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Mechanisms behind large Gilbert damping anisotropies

Miranda, I. P.; Klautau, A. B.; Bergman, Anders; Thonig, Danny et al.

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

Boota, Muhammad; Hussain, Tanveer; Yang, Long; Becuwe, Matthieu et al.

Part of Advanced Electronic Materials, 2021.

DOI for Mechanistic Understanding of the Interactions and Pseudocapacitance of Multi-Electron Redox Organic Molecules Sandwiched between MXene Layers

Metallic one-dimensional heterostructure for gas molecule sensing

Bhuyan, Prabal Dev; Gupta, Sanjeev K.; Ahuja, Rajeev; Gajjar, P. N.

Part of Scientific Reports, 2021.

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MnxCr0.3Fe0.5Co0.2Ni0.5Al0.3 high entropy alloys for magnetocaloric refrigeration near room temperature

Dong, Zhihua; Huang, Shuo; Ström, Valter; Chai, Guocai et al.

Part of Journal of Materials Science & Technology, p. 15-20, 2021.

DOI for MnxCr0.3Fe0.5Co0.2Ni0.5Al0.3 high entropy alloys for magnetocaloric refrigeration near room temperature

Modulation of 2D GaS/BTe vdW heterostructure as an efficient HER catalyst under external electric field influence

Singh, Deobrat; Khossossi, Nabil; Ainane, Abdelmajid; Ahuja, Rajeev

Part of Catalysis Today, p. 14-25, 2021.

DOI for Modulation of 2D GaS/BTe vdW heterostructure as an efficient HER catalyst under external electric field influence

Molecular toxicity of Benzo(a)pyrene mediated by elicited oxidative stress infer skeletal deformities and apoptosis in embryonic zebrafish

Elfawy, Hasnaa A.; Anupriya, S.; Mohanty, Swabhiman; Patel, Paritosh et al.

Part of Science of the Total Environment, 2021.

DOI for Molecular toxicity of Benzo(a)pyrene mediated by elicited oxidative stress infer skeletal deformities and apoptosis in embryonic zebrafish

Monolayer CrCl3 as an Ideal Test Bed for the Universality Classes of 2D Magnetism

Dupont, M.; Kvashnin, Yaroslav; Shiranzaei, Mahroo; Fransson, Jonas et al.

Part of Physical Review Letters, 2021.

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MXene binder stabilizes pseudocapacitance of conducting polymers

Boota, Muhammad; Jung, Euiyeon; Ahuja, Rajeev; Hussain, Tanveer

Part of Journal of Materials Chemistry A, p. 20356-20361, 2021.

DOI for MXene binder stabilizes pseudocapacitance of conducting polymers

Nanoparticle-biological interactions: the renaissance of bionomics in the myriad nanomedical technologies

Panda, Pritam Kumar; Verma, Suresh K.; Suar, Mrutyunjay

Part of Nanomedicine, p. 2249-2254, 2021.

DOI for Nanoparticle-biological interactions: the renaissance of bionomics in the myriad nanomedical technologies

Nature of the magnetic moment of cobalt in ordered FeCo alloy

Gerasimov, Arsenii; Nordström, Lars; Khmelevskyi, Sergii; Mazurenko, Vladimir V. et al.

Part of Journal of Physics, 2021.

DOI for Nature of the magnetic moment of cobalt in ordered FeCo alloy

Nematic superconductivity in magic-angle twisted bilayer graphene from atomistic modeling

Löthman, Tomas; Schmidt, Johann; Parhizgar, Fariborz; Black-Schaffer, Annica M.

2021.

Nitrogen-Containing Gas Sensing Properties of 2-D Ti₂N and Its Derivative Nanosheets: Electronic Structures Insight

Zhang, Hongni; Du, Wenzheng; Zhang, Jianjun; Ahuja, Rajeev et al.

Part of Nanomaterials, 2021.

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NMR Refinement and Peptide Folding Using the GROMACS Software

Sinelnikova, Anna; Van der Spoel, David

Part of Journal of Biomolecular NMR, p. 143-149, 2021.

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Novel green phosphorene as a superior chemical gas sensing material

Kaewmaraya, T.; Ngamwongwan, L.; Moontragoon, P.; Jarernboon, W. et al.

Part of Journal of Hazardous Materials, 2021.

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Odd-frequency pair density wave correlations in underdoped cuprates

Chakraborty, Debmalya; Black-Schaffer, Annica M.

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

Gonzalez-Garnica, Marisol; Galdamez-Martinez, Andres; Malagon, Francisco; Ramos, C. D. et al.

Part of Sensors and actuators. B, Chemical, 2021.

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Orbital and electronic entanglement in quantum teleportation schemes

Galler, Anna; Thunström, Patrik

Part of Physical Review Research, 2021.

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Orbital occupancy and hybridization in strained SrVO3 epitaxial films

Mirjolet, Mathieu; Vasili, Hari Babu; Valadkhani, Adrian; Santiso, Jose et al.

Part of Physical Review Materials, 2021.

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Orbital-dependent self-energy effects and consequences for the superconducting gap structure in multiorbital correlated electron systems

Björnson, Kristofer; Kreisel, Andreas; Römer, Astrid T.; Andersen, Brian M.

Part of Physical Review B, 2021.

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Osteoblastic cell response to an additively manufactured zirconium-based bulk metallic glass

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

Part of 31^st Conference of the European Society for Biomaterials., 2021.

Overview of key molecular and pharmacological targets for diabetes and associated diseases

Shahcheraghi, Seyed Hossein; Aljabali, Alaa A. A.; Al Zoubi, Mazhar S.; Mishra, Vijay et al.

Part of Life Sciences, 2021.

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Parameterization of magnetic vector potentials and fields for efficient multislice calculations of elastic electron scattering

Lyon, Keenan; Rusz, Jan

Part of ACTA CRYSTALLOGRAPHICA A - FOUNDATION AND ADVANCES, p. 509-518, 2021.

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Perpendicular and In-Plane Hole Asymmetry in a Strained NiFe₂O₄ film

Knut, Ronny; Malik, Rameez Saeed; Kons, C.; Shoup, J. et al.

Part of Journal of Physics, 2021.

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Phase Diagrams of Finite Spin Chains with Coupled Spin and Lattice Vibrations

Berge, Siri Alva

2021.

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Phonon-mode specific contributions to room-temperature superconductivity in atomic hydrogen at high pressures

Verma, Ashok K.; Modak, P.; Schrodi, Fabian; Aperis, Alex et al.

Part of Physical Review B, 2021.

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Phonon-modulated x-ray absorption in SrTiO3

Hoecht, Jonas

2021.

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Photoelectron dispersion in metallic and insulating VO2 thin films

Jonsson, Viktor; Piazza, Luca; Mansson, Martin; Weissenrieder, Jonas et al.

Part of Physical Review Research, 2021.

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Sinelnikova, Anna

Polymer and Protein Physics: Simulations of Interactions and Dynamics

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Polypeptoid Material as an Anchoring Material for Li-S Batteries

Singh, Deobrat; Ahuja, Rajeev

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

Somaiya, Radha N.; Singh, Deobrat; Sonvane, Yogesh; Gupta, Sanjeev K. et al.

Part of Catalysis Science & Technology, p. 4996-5013, 2021.

DOI for Potential SiX (X = N, P, As, Sb, Bi) homo-bilayers for visible-light photocatalyst applications

Predicting grain boundary energies of complex alloys from ab initio calculations

Li, Changle; Lu, Song; Vitos, Levente

Part of Scripta Materialia, 2021.

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Prediction of an unusual trigonal phase of superconducting LaH10 stable at high pressures

Verma, Ashok K.; Modak, Paritosh; Schrodi, Fabian; Aperis, Alex et al.

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

Wang, Duo; Shaikh, Monirul; Ghosh, Saurabh; Sanyal, Biplab

Part of Physical Review Materials, 2021.

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Pressure-driven structural and spin-state transition in a Hofmann clathrate coordination polymer

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

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

Gallego-Parra, Samuel; Gomis, Oscar; Vilaplana, Rosario; Paula Cuenca-Gotor, Vanesa et al.

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

Tian, Ruifeng; Zhao, Shijing; Li, Junkai; Chen, Zhibin et al.

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

Sinelnikova, Anna; Mandl, Thomas; Agelii, Harald; Grånäs, Oscar et al.

Part of Biophysical Journal, p. 3709-3717, 2021.

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Pseudoelasticity of SrNi2P2 Micropillar via Double Lattice Collapse and Expansion

Xiao, Shuyang; Borisov, Vladislav; Gorgen-Lesseux, Guilherme; Rommel, Sarshad et al.

Part of Nano Letters, p. 7913-7920, 2021.

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Quantifying Spin-Mixed States in Ferromagnets

Shaw, Justin M.; Knut, Ronny; Armstrong, Abigail; Bhandary, Sumanta et al.

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

Salemi, Leandro; Berritta, Marco; Oppeneer, Peter M.

Part of Physical Review Materials, 2021.

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Quantum shape oscillations in the thermodynamic properties of confined electrons in core–shell nanostructures

Aydin, Alhun; Fransson, Jonas; Sisman, Altug

Part of Journal of Physics, 2021.

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Reactivity Screening of Single Atoms on Modified Graphene Surface: From Formation and Scaling Relations to Catalytic Activity

Jovanovic, Aleksandar Z.; Mentus, Slavko V.; Skorodumova, Natalia V.; Pasti, Igor A.

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

Rahmani, Neda; Ghazi, M. E.; Izadifard, Morteza; Sanyal, Biplab

Part of Journal of Magnetism and Magnetic Materials, 2021.

DOI for Realizing ferromagnetic insulators in electron doped double perovskites Sr(2-x)AxMnVO(6); A = Sn, Bi

Realizing nonadiabatic holonomic quantum computation beyond the three-level setting

Xu, Guofu; Zhao, Peizi; Sjöqvist, Erik; Tong, Dianmin

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

Kumar, Dhirendra; Kaur, Jagjit; Mohanty, Prajna Parimita; Ahuja, Rajeev et al.

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

Tang, Jiayuan; Teng, Yuancheng; Chen, Yuan; Zhao, Xiaofeng et al.

Part of Ceramics International, p. 10006-10012, 2021.

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Remote Mesoscopic Signatures of Induced Magnetic Texture in Graphene

Arabchigavkani, N.; Somphonsane, R.; Ramamoorthy, H.; He, G. et al.

Part of Physical Review Letters, 2021.

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Reproducibility in the unfolding process of protein induced by an external electric field

Sinelnikova, Anna; Mandl, Thomas; Östlin, Christofer; Grånäs, Oscar et al.

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

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Role of atomicity in the oxygen reduction reaction activity of platinum sub nanometer clusters: A global optimization study

Nair, Akhil S.; Anoop, Anakuthil; Ahuja, Rajeev; Pathak, Biswarup

Part of Journal of Computational Chemistry, p. 1944-1958, 2021.

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Role of defects in ultrafast charge recombination in monolayer MoS₂

Esteban-Puyuelo, Raquel; Sanyal, Biplab

Part of Physical Review B, 2021.

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Salt-assisted growth of monolayer MoS₂ for high-performance hysteresis-free field-effect transistor

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

Part of Journal of Applied Physics, 2021.

DOI for Salt-assisted growth of monolayer MoS₂ for high-performance hysteresis-free field-effect transistor

Selective decoration of nitrogenated holey graphene (C₂N) with titanium clusters for enhanced hydrogen storage application

Panigrahi, Puspamitra; Desai, Manish; Talari, Murali Krishna; Bae, Hyeonhu et al.

Part of International journal of hydrogen energy, p. 7371-7380, 2021.

DOI for Selective decoration of nitrogenated holey graphene (C₂N) with titanium clusters for enhanced hydrogen storage application

Self-Assembly and Magnetic Order of Bi-Molecular 2D Spin Lattices of M(II,III) Phthalocyanines on Au(111)

Baljozovic, Milos; Liu, Xunshan; Popova, Olha; Girovsky, Jan et al.

Part of MAGNETOCHEMISTRY, 2021.

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Schrodi, Fabian

Selfconsistent theory of superconductivity in unconventional superconductors

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Semiconducting phase of hafnium dioxide under high pressure: a theoretical study by quasi-particle GW calculations

Bovornratanaraks, Thipok; Ahuja, Rajeev; Tsuppayakorn-aek, Prutthipong

Part of Materials Research Express, 2021.

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Signature of magnon polarons in electron relaxation on terbium revealed by comparison with gadolinium

Liu, Bo; Xiao, Huijuan; Siemann, Gesa; Weber, Jonathan et al.

Part of Physical Review B, 2021.

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Signatures of interfacial topological chiral modes via RKKY exchange interaction in Dirac and Weyl systems

Paul, Ganesh C.; Islam, S. K. Firoz; Dutta, Paramita; Saha, Arijit

Part of Physical Review B, 2021.

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Simulations of spatially and angle-resolved vibrational electron energy loss spectroscopy for a system with a planar defect

Zeiger, Paul; Rusz, Jan

Part of Physical Review B, 2021.

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Simultaneous mapping of EMCD signals and crystal orientations in a transmission electron microscope

Ali, Hasan; Rusz, Jan; Warnatz, Tobias; Hjörvarsson, Björgvin et al.

Part of Scientific Reports, 2021.

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Spin pumping at terahertz nutation resonances

Mondal, Ritwik; Kamra, Akashdeep

Part of Physical Review B, 2021.

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Stabilization and electronic topological transition of hydrogen-rich metal Li₅MoH₁₁ under high pressures from first-principles predictions

Tsuppayakorn-aek, Prutthipong; Sukmas, Wiwittawin; Ahuja, Rajeev; Luo, Wei et al.

Part of Scientific Reports, 2021.

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Structural, electronic and optical properties of two-dimensional Janus transition metal oxides MXO (M = Ti, Hf and Zr; X = S and Se) for photovoltaic and opto-electronic applications

Haman, Z.; Kibbou, M.; Bouziani, I; Benhouria, Y. et al.

Part of Physica. B, Condensed matter, 2021.

DOI for Structural, electronic and optical properties of two-dimensional Janus transition metal oxides MXO (M = Ti, Hf and Zr; X = S and Se) for photovoltaic and opto-electronic applications

Structural phase transition in monolayer gold(I) telluride: From a room-temperature topological insulator to an auxetic semiconductor

Chen, Xingqi; Esteban-Puyuelo, Raquel; Li, Linyang; Sanyal, Biplab

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

Tsuppayakorn-aek, Prutthipong; Ektarawong, Annop; Jimlim, Pornmongkol; Kanchanavatee, Noravee et al.

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

Pereira de Carvalho, Rodrigo; Marchiori, Cleber F.N.; Mihali, Viorica-Alina; Renault, Steven et al.

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

Awoga, Oladunjoye

Studies of Topological Superconductors via Defects

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Subdimensional topologies, indicators, and higher order boundary effects

Lange, Gunnar F.; Bouhon, Adrien; Slager, Robert-Jan

Part of Physical Review B, 2021.

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Superconductivity in spin-3/2 systems: Symmetry classification, odd-frequency pairs, and Bogoliubov Fermi surfaces

Dutta, Paramita; Parhizgar, Fariborz; Black-Schaffer, Annica M.

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

Gao, Chan; Yang, Xiaoyong; Jiang, Ming; Chen, Lixin et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 6298-6308, 2021.

DOI for Synergistic vacancy defects and mechanical strain for the modulation of the mechanical, electronic and optical properties of monolayer tungsten disulfide

Systematic Study of Monolayer to Trilayer CrI3: Stacking Sequence Dependence of Electronic Structure and Magnetism

Wang, Duo; Sanyal, Biplab

Part of The Journal of Physical Chemistry C, p. 18467-18473, 2021.

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Targeting LIN28: a new hope in prostate cancer theranostics

Shrivastava, Garima; Aljabali, Alaa A. A.; Shahcheraghi, Seyed Hossein; Lotfi, Marzieh et al.

Part of Future Oncology, p. 3873-3880, 2021.

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Temperature Dependence of Charge and Spin Transfer in Azurin

Sang, Yutao; Mishra, Suryakant; Tassinari, Francesco; Karuppannan, Senthil Kumar et al.

Part of The Journal of Physical Chemistry C, p. 9875-9883, 2021.

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Temperature effects on the elastic and thermodynamic properties of Al1-xLix and Al1-xCrx alloys from first principles

Tian, Li-Yun; Vitos, Levente; Lizarraga, Raquel

Part of Physical Review Materials, 2021.

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The 2021 ultrafast spectroscopic probes of condensed matter roadmap

Lloyd-Hughes, J.; Oppeneer, Peter M.; Pereira dos Santos, T.; Schleife, A. et al.

Part of Journal of Physics, 2021.

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The 4f-Hybridization Strength in CemMnIn3m+2n Heavy-Fermion Compounds Studied by Angle-Resolved Photoemission Spectroscopy

Song, Jiao-Jiao; Luo, Yang; Zhang, Chen; Wu, Qi-Yi et al.

Part of Chinese Physics Letters, 2021.

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The effect of Si and Ge on the elastic properties and plastic deformation modes in high- and medium-entropy alloys

Lizarraga, Raquel; Li, Xiaojie; Wei, Daixiu; Vitos, Levente et al.

Part of Applied Physics Letters, 2021.

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The influence of temperature on the elastic properties of body-centered cubic reduced activation steels

Li, Xiaojie; Schönecker, Stephan; Li, Xiaoqing; Zhao, Jijun et al.

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

Chesnokov, Andrei; Gryaznov, Denis; Skorodumova, Natalia V.; Kotomin, Eugene A. et al.

Part of Journal of Materials Chemistry C, p. 4948-4960, 2021.

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The mechanism behind flaring/triggering of autoimmunity disorders associated with COVID-19

Redwan, Elrashdy M.; Alghamdi, Mohammed F.; Abd El-Aziz, Tarek Mohamed; Adadi, Parise et al.

Part of Autoimmunity Reviews, 2021.

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The viral capsid as novel nanomaterials for drug delivery

Aljabali, Alaa A. A.; Hassan, Sk Sarif; Pabari, Ritesh M.; Shahcheraghi, Seyed H. et al.

Part of Future Science OA, 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

Singh, Deobrat; Ahuja, Rajeev

Part of ACS Applied Materials and Interfaces, p. 56254-56264, 2021.

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Theoretically exploring covalent bonding effect on deformability of B2/β Ti (Al_xNb_1-x) phase

Yang, Zhibiao; Dai, Chengren; Sun, Jian; Lu, Song et al.

Part of Computational materials science, 2021.

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Theory of magnon diffuse scattering in scanning transmission electron microscopy

Lyon, Keenan; Bergman, Anders; Zeiger, Paul; Kepaptsoglou, Demie et al.

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

Khossossi, Nabil; Banerjee, Amitava; Essaoudi, Ismail; Ainane, Abdelmajid et al.

Part of Journal of Power Sources, 2021.

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Thermo-mechanical properties of Cr-Co-Ni alloys from longitudinal spin fluctuation theory

Dong, Zhihua; Li, Wei; Jiang, Bin; Li, Qian et al.

Part of Applied Physics Letters, 2021.

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Theroy of magnetic inertial dynamics in two-sublattice ferromagnets

Mondal, Ritwik

Part of Journal of Physics, 2021.

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Threshold switching memristor-based stochastic neurons for probabilistic computing

Wang, Kuan; Hu, Qing; Gao, Bin; Lin, Qi et al.

Part of Materials Horizons, p. 619-629, 2021.

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Topological correspondence between magnetic space group representations and subdimensions

Bouhon, Adrien; Lange, Gunnar F.; Slager, Robert-Jan

Part of Physical Review B, 2021.

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Topology of SmB₆ determined by dynamical mean field theory

Thunström, Patrik; Held, K.

Part of Physical Review B, 2021.

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Tuning the Nanoparticle Interfacial Properties and Stability of the Core-Shell Structure in Zn-Doped NiMoO4@AWO(4)

Sharma, Pratigya; Sundaram, Manickam Minakshi; Watcharatharapong, Teeraphat; Jungthawan, Sirichok et al.

Part of ACS Applied Materials and Interfaces, p. 56116-56130, 2021.

DOI for Tuning the Nanoparticle Interfacial Properties and Stability of the Core-Shell Structure in Zn-Doped NiMoO4@AWO(4)

Twinning pathways in Fe and Fe-Cr alloys from first-principles theory

Wang, Ci; Schonecker, Stephan; Li, Wei; Yang, Yaochun et al.

Part of Acta Materialia, 2021.

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Two-dimensional Janus monolayers of MoSSe as promising sensor towards selected adulterants compounds

Panigrahi, Puspamitra; Jini, D.; Bae, Hyeonhu; Lee, Hoonkyung et al.

Part of Applied Surface Science, 2021.

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Two-dimensional Janus Sn2SSe and SnGeS2 semiconductors as strong absorber candidates for photovoltaic solar cells: First principles computations

Bouziani, I.; Kibbou, M.; Haman, Z.; Khossossi, N. et al.

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

DOI for Two-dimensional Janus Sn2SSe and SnGeS2 semiconductors as strong absorber candidates for photovoltaic solar cells: First principles computations

Two-dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust Dirac cones

Chen, Xin; Li, Linyang; Peeters, Francois M.; Sanyal, Biplab

Part of New Journal of Physics, 2021.

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Ultrafast coherent all-optical switching of an antiferromagnet with the inverse Faraday effect

Dannegger, Tobias; Berritta, Marco; Carva, Karel; Selzer, Severin et al.

Part of Physical Review B, 2021.

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Ultrafast magnetization dynamics in the half-metallic Heusler alloy Co2FeAl

Malik, Rameez Saeed; Delczeg-Czirjak, Erna Krisztina; Knut, Ronny; Thonig, D. et al.

Part of Physical Review B, 2021.

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Ultrahigh carrier mobility and light-harvesting performance of 2D penta-PdX2 monolayer

Raval, Dhara; Babariya, Bindiya; Gupta, Sanjeev K.; Gajjar, P. N. et al.

Part of Journal of Materials Science, p. 3846-3860, 2021.

DOI for Ultrahigh carrier mobility and light-harvesting performance of 2D penta-PdX2 monolayer

Unconventional superconductivity mediated solely by isotropic electron-phonon interaction

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

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+

Damas, Giane; Costa, Luciano T.; Ahuja, Rajeev; Araujo, Carlos Moyses

Part of Journal of Chemical Physics, 2021.

DOI for Understanding carbon dioxide capture on metal-organic frameworks from first-principles theory: The case of MIL-53(X), with X = Fe3+, Al3+, and Cu2+ Download full text (pdf) of Understanding carbon dioxide capture on metal-organic frameworks from first-principles theory: The case of MIL-53(X), with X = Fe3+, Al3+, and Cu2+

Universal Quantum Computation Using Discrete Holonomies

Mommers, Cornelis Johannes Gerardus

2021.

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Unraveling complex magnetism in two-dimensional FeS₂

Wang, Duo; Chen, Xin; Sanyal, Biplab

Part of Physical Review B, 2021.

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Vibrational entropy-enhanced magnetocaloric effect in Mn-rich high-entropy alloys

Huang, Shuo; Dong, Zhihua; Dastanpour, Esmat; Strom, Valter et al.

Part of Applied Physics Letters, 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?

Wang, Xin-Xin; Ji, Hefei; Li, Zi; Zhu, Lijun et al.

Part of The Journal of Physical Chemistry C, p. 9364-9370, 2021.

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y Degradation of Alzheimer's Amyloid-beta by a Catalytically Inactive Insulin-Degrading Enzyme

Sahoo, Bikash R.; Panda, Pritam Kumar; Liang, Wenguang; Tang, Wei-Jen et al.

Part of Journal of Molecular Biology, 2021.

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2D g-C3N4 monolayer for amino acids sequencing

Zhao, XiaoFeng; Panda, Pritam Kumar; Singh, Deobrat; Yang, Xiaoyong et al.

Part of Applied Surface Science, 2020.

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2D Monolayer Boron Sulfide as an Efficient Material for Optical Nanodevices

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

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

Xiong, Sangqi; Li, Xin; Wu, Xiangwei; Yu, Jin et al.

Part of Computational materials science, 2020.

DOI for A combined machine learning and density functional theory study of binary Ti-Nb and Ti-Zr alloys: Stability and Young's modulus

A comparative theoretical investigation of optoelectronic and mechanical properties of KYS₂ and KLaS₂

Allal, Adel; Halit, Mohamed; Saib, Salima; Azzouz, Lahcene et al.

Part of Materials Science in Semiconductor Processing, 2020.

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A Game Theoretic Perspective on the Utterance Selection Model for Language Change

Michaud, Jérôme

Part of The Evolution of Language, 2020.

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