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Pressure Induced Semiconductor-Semimetal Transition in WSe2 | The Journal of Physical Chemistry C
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
Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory | The Journal of Physical Chemistry A
Connection between water's dynamical and structural properties: Insights from ab initio simulations | PNAS
Electron transport and scattering mechanisms in ferromagnetic monolayer Fe3GeTe2 | npj 2D Materials and Applications
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
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
Condensed Matter | Free Full-Text | Properties of Blue Phosphorene Nanoribbon-P3HT Polymer Heterostructures: DFT First Principles Calculations
Strain-tunable Berry curvature in quasi-two-dimensional chromium telluride | Nature Communications
Theoretical Predictions of Freestanding Honeycomb Sheets of Cadmium Chalcogenides | The Journal of Physical Chemistry C
Crossed Luttinger liquid hidden in a quasi-two-dimensional material | Nature Physics
PDF) Noncollinear magnetism in a monolayer of 2D CrTe$_2$
Au38(SPh)24: Au38 Protected with Aromatic Thiolate Ligands | The Journal of Physical Chemistry Letters
PDF) Screening nature of the van der Waals density functional method: a review and analysis of the many-body physics foundation
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
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
