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
Binding of Pt Nanoclusters to Point Defects in Graphene: Adsorption, Morphology, and Electronic Structure | The Journal of Physical Chemistry C
Causal structure of interacting Weyl fermions in condensed matter systems | Nature Communications
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
Connection between water's dynamical and structural properties: Insights from ab initio simulations | PNAS
Förster-Induced Energy Transfer in Functionalized Graphene | The Journal of Physical Chemistry C
PDF) Noncollinear magnetism in a monolayer of 2D CrTe$_2$
PDF) Screening nature of the van der Waals density functional method: a review and analysis of the many-body physics foundation
Strain-tunable Berry curvature in quasi-two-dimensional chromium telluride | Nature Communications
Condensed Matter | Free Full-Text | Ab Initio Study of Structural, Electronic, and Thermal Properties of Pt/Pd-Based Alloys
Evidence of pseudogravitational distortions of the Fermi surface geometry in the antiferromagnetic metal FeRh | Communications Physics
Condensed Matter | Free Full-Text | Influence of f Electrons on the Electronic Band Structure of Rare-Earth Nickelates
Chemical inhomogeneity–induced profuse nanotwinning and phase transformation in AuCu nanowires | Nature Communications
Two-Dimensional Iron Tungstate: A Ternary Oxide Layer With Honeycomb Geometry | The Journal of Physical Chemistry C
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
Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory | The Journal of Physical Chemistry A
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
Entropy | Free Full-Text | A Computational Quantum-Based Perspective on the Molecular Origins of Life’s Building Blocks
Superconductivity Above 100 K Predicted in Carbon‐Cage Network - Hai - Advanced Science - Wiley Online Library
Pressure Induced Semiconductor-Semimetal Transition in WSe2 | The Journal of Physical Chemistry C
Full article: Density-functional tight-binding: basic concepts and applications to molecules and clusters
Condensed Matter | Free Full-Text | Ab Initio Study of the Electronic, Vibrational, and Mechanical Properties of the Magnesium Diboride Monolayer
Evidence for chiral superconductivity on a silicon surface | Nature Physics
Condensed Matter | Free Full-Text | Anodic Potential and Conversion Chemistry of Anhydrous Iron (II) Oxalate in Na-Ion Batteries
Stable Structural Phase of Potassium-Doped p-Terphenyl and Its Semiconducting State | The Journal of Physical Chemistry C
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
Electron-phonon interaction and charge carrier mass enhancement in SrTiO3 – arXiv Vanity
Theoretical Predictions of Freestanding Honeycomb Sheets of Cadmium Chalcogenides | The Journal of Physical Chemistry C
