olyan sok Illetőleg Közönségesség j phys cond mat 24 386005 tengerszoros Házimunka Recepció
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
Evidence for chiral superconductivity on a silicon surface | Nature Physics
Förster-Induced Energy Transfer in Functionalized Graphene | The Journal of Physical Chemistry C
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 | 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
Condensed Matter | Free Full-Text | Properties of Blue Phosphorene Nanoribbon-P3HT Polymer Heterostructures: DFT First Principles Calculations
PDF) Screening nature of the van der Waals density functional method: a review and analysis of the many-body physics foundation
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
Full article: Density-functional tight-binding: basic concepts and applications to molecules and clusters
Pressure Induced Semiconductor-Semimetal Transition in WSe2 | The Journal of Physical Chemistry C
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
Crossed Luttinger liquid hidden in a quasi-two-dimensional material | Nature Physics
Strain-tunable Berry curvature in quasi-two-dimensional chromium telluride | Nature Communications
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems | Journal of Chemical Theory and Computation
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
Theoretical Predictions of Freestanding Honeycomb Sheets of Cadmium Chalcogenides | The Journal of Physical Chemistry C
Connection between water's dynamical and structural properties: Insights from ab initio simulations | PNAS
Evidence of pseudogravitational distortions of the Fermi surface geometry in the antiferromagnetic metal FeRh | Communications Physics