Theoretical Predictions of Freestanding Honeycomb Sheets of Cadmium Chalcogenides | The Journal of Physical Chemistry C
Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory | The Journal of Physical Chemistry A
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Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems | Journal of Chemical Theory and Computation
PDF) Screening nature of the van der Waals density functional method: a review and analysis of the many-body physics foundation
Crossed Luttinger liquid hidden in a quasi-two-dimensional material | Nature Physics
Evidence for chiral superconductivity on a silicon surface | Nature Physics
Condensed Matter | Free Full-Text | Properties of Blue Phosphorene Nanoribbon-P3HT Polymer Heterostructures: DFT First Principles 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
Evidence of pseudogravitational distortions of the Fermi surface geometry in the antiferromagnetic metal FeRh | Communications Physics
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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
Pressure Induced Semiconductor-Semimetal Transition in WSe2 | The Journal of Physical Chemistry C
PDF) Noncollinear magnetism in a monolayer of 2D CrTe$_2$
Chirality locking charge density waves in a chiral crystal | Nature Communications
PDF) Hydrogen transport in superionic system Rb3H(SeO4)2: A revised cooperative migration mechanism
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
Influence of Confinement on Barriers for Alkoxide Formation in Acidic Zeolites - Fečík - 2021 - ChemCatChem - Wiley Online Library
Strain-tunable Berry curvature in quasi-two-dimensional chromium telluride | Nature Communications
Au38(SPh)24: Au38 Protected with Aromatic Thiolate Ligands | The Journal of Physical Chemistry Letters
Superconductivity Above 100 K Predicted in Carbon‐Cage Network - Hai - Advanced Science - Wiley Online Library
Condensed Matter | Free Full-Text | Anodic Potential and Conversion Chemistry of Anhydrous Iron (II) Oxalate in Na-Ion Batteries
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 | Ab Initio Study of the Electronic, Vibrational, and Mechanical Properties of the Magnesium Diboride Monolayer
Electron-phonon interaction and charge carrier mass enhancement in SrTiO3 – arXiv Vanity
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
