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
PDF) Hydrogen transport in superionic system Rb3H(SeO4)2: A revised cooperative migration mechanism
Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory | The Journal of Physical Chemistry A
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems | Journal of Chemical Theory and Computation
Entropy | Free Full-Text | A Computational Quantum-Based Perspective on the Molecular Origins of Life’s Building Blocks
Chirality locking charge density waves in a chiral crystal | 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
Condensed Matter | Free Full-Text | Properties of Blue Phosphorene Nanoribbon-P3HT Polymer Heterostructures: DFT First Principles Calculations
Electron transport and scattering mechanisms in ferromagnetic monolayer Fe3GeTe2 | npj 2D Materials and Applications
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
Pressure Induced Semiconductor-Semimetal Transition in WSe2 | The Journal of Physical Chemistry C
Theoretical Predictions of Freestanding Honeycomb Sheets of Cadmium Chalcogenides | The Journal of Physical Chemistry C
Condensed Matter | Free Full-Text | Ab Initio Study of Structural, Electronic, and Thermal Properties of Pt/Pd-Based Alloys
Binding of Pt Nanoclusters to Point Defects in Graphene: Adsorption, Morphology, and Electronic Structure | The Journal of Physical Chemistry C
Full article: Density-functional tight-binding: basic concepts and applications to molecules and clusters
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
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
Condensed Matter | Free Full-Text | Ab Initio Study of the Electronic, Vibrational, and Mechanical Properties of the Magnesium Diboride Monolayer
IJMS | Free Full-Text | Amyloid-β Tetramers and Divalent Cations at the Membrane/Water Interface: Simple Models Support a Functional Role
Influence of Confinement on Barriers for Alkoxide Formation in Acidic Zeolites - Fečík - 2021 - ChemCatChem - Wiley Online Library
Evidence of pseudogravitational distortions of the Fermi surface geometry in the antiferromagnetic metal FeRh | Communications Physics
Chemical inhomogeneity–induced profuse nanotwinning and phase transformation in AuCu nanowires | Nature Communications
