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Chemical inhomogeneity–induced profuse nanotwinning and phase  transformation in AuCu nanowires | Nature Communications
Chemical inhomogeneity–induced profuse nanotwinning and phase transformation in AuCu nanowires | Nature Communications

Crossed Luttinger liquid hidden in a quasi-two-dimensional material |  Nature Physics
Crossed Luttinger liquid hidden in a quasi-two-dimensional material | Nature Physics

PDF) Screening nature of the van der Waals density functional method: a  review and analysis of the many-body physics foundation
PDF) Screening nature of the van der Waals density functional method: a review and analysis of the many-body physics foundation

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
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

Full article: Density-functional tight-binding: basic concepts and  applications to molecules and clusters
Full article: Density-functional tight-binding: basic concepts and applications to molecules and clusters

Electron-phonon interaction and charge carrier mass enhancement in SrTiO3 –  arXiv Vanity
Electron-phonon interaction and charge carrier mass enhancement in SrTiO3 – arXiv Vanity

Superconductivity Above 100 K Predicted in Carbon‐Cage Network - Hai -  Advanced Science - Wiley Online Library
Superconductivity Above 100 K Predicted in Carbon‐Cage Network - Hai - Advanced Science - Wiley Online Library

Strain-tunable Berry curvature in quasi-two-dimensional chromium telluride  | Nature Communications
Strain-tunable Berry curvature in quasi-two-dimensional chromium telluride | Nature Communications

IJMS | Free Full-Text | Amyloid-β Tetramers and Divalent Cations at  the Membrane/Water Interface: Simple Models Support a Functional Role
IJMS | Free Full-Text | Amyloid-β Tetramers and Divalent Cations at the Membrane/Water Interface: Simple Models Support a Functional Role

Condensed Matter | Free Full-Text | Structural, Electronic, and Optical  Properties of Wurtzite VxAl1−xN Alloys: A First-Principles Study
Condensed Matter | Free Full-Text | Structural, Electronic, and Optical Properties of Wurtzite VxAl1−xN Alloys: A First-Principles Study

The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter  Systems | Journal of Chemical Theory and Computation
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
Entropy | Free Full-Text | A Computational Quantum-Based Perspective on the Molecular Origins of Life’s Building Blocks

PDF) Noncollinear magnetism in a monolayer of 2D CrTe$_2$
PDF) Noncollinear magnetism in a monolayer of 2D CrTe$_2$

Chirality locking charge density waves in a chiral crystal | Nature  Communications
Chirality locking charge density waves in a chiral crystal | Nature Communications

Two-Dimensional Iron Tungstate: A Ternary Oxide Layer With Honeycomb  Geometry | The Journal of Physical Chemistry C
Two-Dimensional Iron Tungstate: A Ternary Oxide Layer With Honeycomb Geometry | The Journal of Physical Chemistry C

Binding of Pt Nanoclusters to Point Defects in Graphene: Adsorption,  Morphology, and Electronic Structure | The Journal of Physical Chemistry C
Binding of Pt Nanoclusters to Point Defects in Graphene: Adsorption, Morphology, and Electronic Structure | 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 | 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 | 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
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

Connection between water's dynamical and structural properties: Insights  from ab initio simulations | PNAS
Connection between water's dynamical and structural properties: Insights from ab initio simulations | PNAS

PDF) Defect induced magnetism in highly oriented pyrolytic graphite: bulk  magnetization and F-19 hyperfine interaction studies
PDF) Defect induced magnetism in highly oriented pyrolytic graphite: bulk magnetization and F-19 hyperfine interaction studies

Pressure Induced Semiconductor-Semimetal Transition in WSe2 | The Journal  of Physical Chemistry C
Pressure Induced Semiconductor-Semimetal Transition in WSe2 | The Journal of Physical Chemistry C

Influence of Confinement on Barriers for Alkoxide Formation in Acidic  Zeolites - Fečík - 2021 - ChemCatChem - Wiley Online Library
Influence of Confinement on Barriers for Alkoxide Formation in Acidic Zeolites - Fečík - 2021 - ChemCatChem - Wiley Online Library

Stable Structural Phase of Potassium-Doped p-Terphenyl and Its  Semiconducting State | The Journal of Physical Chemistry C
Stable Structural Phase of Potassium-Doped p-Terphenyl and Its Semiconducting State | 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 | Properties of Blue Phosphorene Nanoribbon-P3HT Polymer Heterostructures: DFT First Principles Calculations