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Condensed Matter | Free Full-Text | Structural, Electronic, and Optical  Properties of Wurtzite VxAl1−xN Alloys: A First-Principles Study
Condensed Matter | Free Full-Text | Structural, Electronic, and Optical Properties of Wurtzite VxAl1−xN Alloys: A First-Principles Study

PDF) Noncollinear magnetism in a monolayer of 2D CrTe$_2$
PDF) Noncollinear magnetism in a monolayer of 2D CrTe$_2$

IJMS | Free Full-Text | Review of Applications of Density Functional Theory  (DFT) Quantum Mechanical Calculations to Study the High-Pressure Polymorphs  of Organic Crystalline Materials
IJMS | Free Full-Text | Review of Applications of Density Functional Theory (DFT) Quantum Mechanical Calculations to Study the High-Pressure Polymorphs of Organic Crystalline Materials

IJMS | Free Full-Text | Amyloid-β Tetramers and Divalent Cations at  the Membrane/Water Interface: Simple Models Support a Functional Role
IJMS | Free Full-Text | Amyloid-β Tetramers and Divalent Cations at the Membrane/Water Interface: Simple Models Support a Functional Role

Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion  Batteries
Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries

IJMS | Free Full-Text | A Density Functional Theory (DFT) Perspective on  Optical Absorption of Modified Graphene Interacting with the Main Amino  Acids of Spider Silk
IJMS | Free Full-Text | A Density Functional Theory (DFT) Perspective on Optical Absorption of Modified Graphene Interacting with the Main Amino Acids of Spider Silk

Theoretical Predictions of Freestanding Honeycomb Sheets of Cadmium  Chalcogenides | The Journal of Physical Chemistry C
Theoretical Predictions of Freestanding Honeycomb Sheets of Cadmium Chalcogenides | The Journal of Physical Chemistry C

Superconductivity Above 100 K Predicted in Carbon‐Cage Network - Hai -  Advanced Science - Wiley Online Library
Superconductivity Above 100 K Predicted in Carbon‐Cage Network - Hai - Advanced Science - Wiley Online Library

Chemical inhomogeneity–induced profuse nanotwinning and phase  transformation in AuCu nanowires | Nature Communications
Chemical inhomogeneity–induced profuse nanotwinning and phase transformation in AuCu nanowires | Nature Communications

Causal structure of interacting Weyl fermions in condensed matter systems |  Nature Communications
Causal structure of interacting Weyl fermions in condensed matter systems | Nature Communications

Condensed Matter | Free Full-Text | Influence of f Electrons on the  Electronic Band Structure of Rare-Earth Nickelates
Condensed Matter | Free Full-Text | Influence of f Electrons on the Electronic Band Structure of Rare-Earth Nickelates

PDF) Hydrogen transport in superionic system Rb3H(SeO4)2: A revised  cooperative migration mechanism
PDF) Hydrogen transport in superionic system Rb3H(SeO4)2: A revised cooperative migration mechanism

Förster-Induced Energy Transfer in Functionalized Graphene | The Journal of  Physical Chemistry C
Förster-Induced Energy Transfer in Functionalized Graphene | The Journal of Physical Chemistry C

Full article: Density-functional tight-binding: basic concepts and  applications to molecules and clusters
Full article: Density-functional tight-binding: basic concepts and applications to molecules and clusters

Importance of the Kinetic Energy Density for Band Gap Calculations in  Solids with Density Functional Theory | The Journal of Physical Chemistry A
Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory | The Journal of Physical Chemistry A

Condensed Matter | Free Full-Text | Anodic Potential and Conversion  Chemistry of Anhydrous Iron (II) Oxalate in Na-Ion Batteries
Condensed Matter | Free Full-Text | Anodic Potential and Conversion Chemistry of Anhydrous Iron (II) Oxalate in Na-Ion Batteries

Two-Dimensional Iron Tungstate: A Ternary Oxide Layer With Honeycomb  Geometry | The Journal of Physical Chemistry C
Two-Dimensional Iron Tungstate: A Ternary Oxide Layer With Honeycomb Geometry | The Journal of Physical Chemistry C

Entropy | Free Full-Text | A Computational Quantum-Based Perspective on the  Molecular Origins of Life’s Building Blocks
Entropy | Free Full-Text | A Computational Quantum-Based Perspective on the Molecular Origins of Life’s Building Blocks

Evidence of pseudogravitational distortions of the Fermi surface geometry  in the antiferromagnetic metal FeRh | Communications Physics
Evidence of pseudogravitational distortions of the Fermi surface geometry in the antiferromagnetic metal FeRh | Communications Physics

Binding of Pt Nanoclusters to Point Defects in Graphene: Adsorption,  Morphology, and Electronic Structure | The Journal of Physical Chemistry C
Binding of Pt Nanoclusters to Point Defects in Graphene: Adsorption, Morphology, and Electronic Structure | The Journal of Physical Chemistry C

Crossed Luttinger liquid hidden in a quasi-two-dimensional material |  Nature Physics
Crossed Luttinger liquid hidden in a quasi-two-dimensional material | Nature Physics

Electron transport and scattering mechanisms in ferromagnetic monolayer  Fe3GeTe2 | npj 2D Materials and Applications
Electron transport and scattering mechanisms in ferromagnetic monolayer Fe3GeTe2 | npj 2D Materials and Applications

Chirality locking charge density waves in a chiral crystal | Nature  Communications
Chirality locking charge density waves in a chiral crystal | Nature Communications

Stable Structural Phase of Potassium-Doped p-Terphenyl and Its  Semiconducting State | The Journal of Physical Chemistry C
Stable Structural Phase of Potassium-Doped p-Terphenyl and Its Semiconducting State | The Journal of Physical Chemistry C

The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter  Systems | Journal of Chemical Theory and Computation
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems | Journal of Chemical Theory and Computation

Influence of Confinement on Barriers for Alkoxide Formation in Acidic  Zeolites - Fečík - 2021 - ChemCatChem - Wiley Online Library
Influence of Confinement on Barriers for Alkoxide Formation in Acidic Zeolites - Fečík - 2021 - ChemCatChem - Wiley Online Library