Förster-Induced Energy Transfer in Functionalized Graphene | The Journal of Physical Chemistry C
Full article: Density-functional tight-binding: basic concepts and applications to molecules and clusters
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Entropy | Free Full-Text | A Computational Quantum-Based Perspective on the Molecular Origins of Life’s Building Blocks
Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries
Binding of Pt Nanoclusters to Point Defects in Graphene: Adsorption, Morphology, and Electronic Structure | The Journal of Physical Chemistry C
Condensed Matter | Free Full-Text | Properties of Blue Phosphorene Nanoribbon-P3HT Polymer Heterostructures: DFT First Principles Calculations
Condensed Matter | Free Full-Text | Ab Initio Study of the Electronic, Vibrational, and Mechanical Properties of the Magnesium Diboride Monolayer
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems | Journal of Chemical Theory and Computation
Condensed Matter | Free Full-Text | Influence of f Electrons on the Electronic Band Structure of Rare-Earth Nickelates
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
Causal structure of interacting Weyl fermions in condensed matter systems | Nature Communications
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
Chemical inhomogeneity–induced profuse nanotwinning and phase transformation in AuCu nanowires | Nature Communications
Superconductivity Above 100 K Predicted in Carbon‐Cage Network - Hai - Advanced Science - Wiley Online Library
Influence of Confinement on Barriers for Alkoxide Formation in Acidic Zeolites - Fečík - 2021 - ChemCatChem - Wiley Online Library
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PDF) Screening nature of the van der Waals density functional method: a review and analysis of the many-body physics foundation
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
PDF) Noncollinear magnetism in a monolayer of 2D CrTe$_2$
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
Crossed Luttinger liquid hidden in a quasi-two-dimensional material | Nature Physics
Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory | The Journal of Physical Chemistry A
