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Higher-Energy Structures and Stability of Cu and Al Crystals Along Displacive Transformation Paths
calculations(ultra-soft pseudopotentials, VASP code) and by many-body semi-empirical interatomic potentials developed by Mishin et al. Comparison of these two calculations provides a means for further analysis of ...
BM - Fyzika pevných látek a magnetismus
- 2005 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Structure and magnetic properties of Co chains on a stepped Cu surface
Magnetic moments and the magnetic anisotropy energy (MAE) are calculated for Co chains on a stepped Cu(111) surface in a fully relaxed geometry. The Green-function method is used to determine parameters of N-body interatomic potentials
CF - Fyzikální chemie a teoretická chemie
- 2007 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Ab initio study of phase transformations in transition-metal disilicides
also be employed in fitting adjustable parameters of semi-empirical interatomic potentials for the transition-metal disilicides, inparticular of the repulsion at short......
BM - Fyzika pevných látek a magnetismus
- 2011 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Coordination and siting of Cu+ ions in ZSM-5: A combined quantum mechanics/interatomic potential function study
Coordination and siting of Cu+ ions in ZSM-5: A combined quantum mechanics/interatomic potential function study...
CA - Anorganická chemie
- 1999 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Interatomic Coulombic decay in a He dimer: Ab initio potential-energy curves and decay widths
the relevant potential-energy curves and the interatomic decay widths. The full-configuration interaction method was used to obtain the potential energy curves. The decay atom, which then ionizes. The respective relaxation...
BG - Jaderná, atomová a molekulová fyzika, urychlovače
- 2010 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Transformation paths in transition-metal disilicides
can also help in fitting adjustable parameters of semi-empirical interatomic potentials for the transition-metal disilicides, in particular of the repulsion at short......
BM - Fyzika pevných látek a magnetismus
- 2011 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Transformation paths in transition-metal disilicides
, the present ab initio results can also help in fitting adjustable parameters of semi-empirical interatomic potentials for the transition-metal disilicides, in particular......
BM - Fyzika pevných látek a magnetismus
- 2011 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Characterization of Ag+ Sites in ZSM-5: A Combined Quantum Mechanics/Interatomic Potential Function Study.
The interaction of Ag+ ions with the ZSM-5 lattice was studied by means of a combined quantum mechanics/interatomic potential function method. A new Ag(I)-O interaction potential was parametrized based on ab initio data and...
CF - Fyzikální chemie a teoretická chemie
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Femtosecond x-ray diffraction can discern nonthermal from thermal melting
of interatomic potential. Decoupling the effects of anharmonicity, caused by thermal heating, from the effects of evolution of the interatomic potential, due to electronic excitation, potentially enables ...
Condensed matter physics (including formerly solid state physics, supercond.)
- 2019 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Coordination of Alkali Metal Ions in ZSM-5: A Combined Quantum Mechanics/Interatomic Potential Function Study.
The siting and coordination of alkali metal ions (Li+, Na+, and K+) in zeolite ZSM-5 were studied by a combined quantum mechanics/interatomic potential function method, which employed the B3LYP density functional and core-shell mode...
CF - Fyzikální chemie a teoretická chemie
- 2003 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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