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Influence of Confinement on Barriers for Alkoxide Formation in Acidic Zeolites - Fečík - 2021 - ChemCatChem - Wiley Online Library
Au38(SPh)24: Au38 Protected with Aromatic Thiolate Ligands | The Journal of Physical Chemistry Letters
Theoretical Predictions of Freestanding Honeycomb Sheets of Cadmium Chalcogenides | The Journal of Physical Chemistry C
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Condensed Matter | Free Full-Text | Ab Initio Study of the Electronic, Vibrational, and Mechanical Properties of the Magnesium Diboride Monolayer
Causal structure of interacting Weyl fermions in condensed matter systems | Nature Communications
Chemical inhomogeneity–induced profuse nanotwinning and phase transformation in AuCu nanowires | Nature Communications
Stable Structural Phase of Potassium-Doped p-Terphenyl and Its Semiconducting State | The Journal of Physical Chemistry C
Accuracy of Intermolecular interaction Energies, Particularly Those of Hetero Atom Containing Molecules Obtained by van der Waals DFT Calculations - Tsuzuki - 2023 - ChemistrySelect - Wiley Online Library
Condensed Matter | Free Full-Text | Influence of f Electrons on the Electronic Band Structure of Rare-Earth Nickelates
Superconductivity Above 100 K Predicted in Carbon‐Cage Network - Hai - Advanced Science - Wiley Online Library
Condensed Matter | Free Full-Text | Structural, Electronic, and Optical Properties of Wurtzite VxAl1−xN Alloys: A First-Principles Study
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Materials | Free Full-Text | Electronic Structure and Optical Properties of Inorganic Pm3m and Pnma CsPbX3 (X = Cl, Br, I) Perovskite: A Theoretical Understanding from Density Functional Theory Calculations
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
Binding of Pt Nanoclusters to Point Defects in Graphene: Adsorption, Morphology, and Electronic Structure | The Journal of Physical Chemistry C
PDF) Noncollinear magnetism in a monolayer of 2D CrTe$_2$
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IJMS | Free Full-Text | The Structure Properties of Carbon Materials Formed in 2,4,6-Triamino-1,3,5-Trinitrobenzene Detonation: A Theoretical Insight for Nucleation of Diamond-like Carbon
PDF) Screening nature of the van der Waals density functional method: a review and analysis of the many-body physics foundation
PDF) Defect induced magnetism in highly oriented pyrolytic graphite: bulk magnetization and F-19 hyperfine interaction studies
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
