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Structural discontinuity in the hexagonal RTAl compounds: Experiments and density-functional theory calculations
Structural discontinuity in the hexagonal RTAl compounds: Experiments and density-functional theory calculations......
BM - Fyzika pevných látek a magnetismus
- 2008 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Gauge-origin independent density-functional theory calculations of vibrational Raman optical activity.
We present density-functional theory calculations of vibrational Raman optical activity.
CF - Fyzikální chemie a teoretická chemie
- 2002 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Density functional theory study of the formation of Si nanostructures on a Si(111) unreconstructed surface
Density functional theory (DFT) calculations have been used to characterize the bonding geometry in Si nanostructures, such as trimers (Si3 ), tetramers (Si4) and hexamers (Si6) formed on a Si(111) surface......
BM - Fyzika pevných látek a magnetismus
- 2006 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Magnetism in La substituted Sr hexaferrite
The electronic structure of LaxSr1-xFe12O19 hexaferrite is calculated using the density functional theory. The GGA+U method is used to improve the description of 3d electrons. Fe-sublattice preferences for the magn...
BM - Fyzika pevných látek a magnetismus
- 2005 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 non-covalent complexes compared with ab initio quantum mechanics calculations
Standard density functional theory is augmented with a damped empirical dispersion term. The damping function is optimized on a small, well balanced set of 22. Results are in remarkable agreement with reference hig...
CF - Fyzikální chemie a teoretická chemie
- 2007 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Modeling of Co impurity in Cu host using DFT+ED
We investigate the electronic structure of a cobalt atom in a copper host using the density functional theory and the exact diagonalization of an Anderson impurity model. The spectral functions and spin moments at ...
Condensed matter physics (including formerly solid state physics, supercond.)
- 2022 •
- JSC •
- Link
Rok uplatnění
JSC - Článek v periodiku v databázi SCOPUS
Výsledek na webu
Possibilities of Prediction of Formation Heats of Organic Compounds.
Methods and prediction of formation heats of organic compounds are discussed. The main attention is concentrated on the calculations by means if the density functional theory....
CC - Organická chemie
- 2007 •
- D
Rok uplatnění
D - Stať ve sborníku
Finite element method in density functional theory electronic structure calculations
Detailed description of new DFT computational method based on modular finite-element approach and environment-reflecting pseudopotentials.
BM - Fyzika pevných látek a magnetismus
- 2012 •
- C •
- Link
Rok uplatnění
C - Kapitola v odborné knize
Výsledek na webu
Structure, spectra and the effects of twisting of beta-sheet peptides. A density functional theory study
The structure, infrared (IR) absorption and vibrational circular dichroism (VCD) spectra and their response to twisting of a model peptide dimer (Ac-Ala3-NHMe)2 in vacuum is calculated with density functional theory
CF - Fyzikální chemie a teoretická chemie
- 2004 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Electronic and optical properties of pentagonal B2C monolayer: A first-principles calculation
The electronic and optical properties of pentagonal B2C monolayer are investigated by means of the first principles calculations in the framework of the density functional theory. The cohesive energy consideration ...
Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
- 2017 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
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