![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](https://pub.mdpi-res.com/condensedmatter/condensedmatter-08-00061/article_deploy/html/images/condensedmatter-08-00061-g001-550.jpg?1689756703)
Condensed Matter | Free Full-Text | Structural, Electronic, and Optical Properties of Wurtzite VxAl1−xN Alloys: A First-Principles Study
![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](https://pub.mdpi-res.com/ijms/ijms-24-14155/article_deploy/html/images/ijms-24-14155-g001-550.jpg?1694781631)
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](https://www.mdpi.com/ijms/ijms-24-12698/article_deploy/html/images/ijms-24-12698-g001.png)
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 | 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](https://pub.mdpi-res.com/ijms/ijms-24-12084/article_deploy/html/images/ijms-24-12084-g001.png?1690533799)
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](https://pubs.acs.org/cms/10.1021/jp504299e/asset/images/large/jp-2014-04299e_0002.jpeg)
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](https://onlinelibrary.wiley.com/cms/asset/760d931b-0fb7-4f02-b58d-5c892cc848c6/advs6501-gra-0001-m.jpg?trick=1696842101425)
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](https://media.springernature.com/full/springer-static/image/art%3A10.1038%2Fs41467-023-41485-2/MediaObjects/41467_2023_41485_Fig1_HTML.png)
Chemical inhomogeneity–induced profuse nanotwinning and phase transformation in AuCu nanowires | 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](https://www.mdpi.com/condensedmatter/condensedmatter-08-00019/article_deploy/html/images/condensedmatter-08-00019-g001.png)
Condensed Matter | Free Full-Text | Influence of f Electrons on the Electronic Band Structure of Rare-Earth Nickelates
![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](https://www.tandfonline.com/action/showGraphicalAbstractImage?doi=10.1080%2F23746149.2019.1710252&id=tapx_a_1710252_uf0001_oc.jpg)
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](https://pubs.acs.org/cms/10.1021/acs.jpca.7b02882/asset/images/large/jp-2017-02882a_0002.jpeg)
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](https://www.mdpi.com/condensedmatter/condensedmatter-08-00038/article_deploy/html/images/condensedmatter-08-00038-g001.png)
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
![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](https://www.mdpi.com/entropy/entropy-24-01012/article_deploy/html/images/entropy-24-01012-g001.png)
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](https://media.springernature.com/full/springer-static/image/art%3A10.1038%2Fs42005-023-01335-5/MediaObjects/42005_2023_1335_Fig1_HTML.png)
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
![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](https://media.springernature.com/full/springer-static/image/art%3A10.1038%2Fs41699-023-00413-0/MediaObjects/41699_2023_413_Fig1_HTML.png)
Electron transport and scattering mechanisms in ferromagnetic monolayer Fe3GeTe2 | npj 2D Materials and Applications
![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](https://pubs.acs.org/cms/10.1021/acs.jpcc.8b10114/asset/images/large/jp-2018-10114m_0009.jpeg)
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
![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](https://chemistry-europe.onlinelibrary.wiley.com/cms/asset/df8f6e91-1182-43bf-bad8-e9c5cff1aa3b/cctc202100009-toc-0001-m.jpg)