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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)
Modeling of (121) twin boundaries in 2H martensite
The structure of {121} twin boundary in orthorhombic 2H martensite are modeled using Finnis-Sinclair type many-body interatomic potentials. The structure with the lowest energy possesses a non-corrugated central {121} plane...
BM - Fyzika pevných látek a magnetismus
- 2011 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Potential range effects and the properties of materials
Applicability of the models used for simulation of crystal defects was tested. Three transformation paths were considered to study the behaviour far from the equilibrium: Bain and Zener deformations for bcc-fcc transition and shuffling of at...
BM - Fyzika pevných látek a magnetismus
- 2006 •
- D
Rok uplatnění
D - Stať ve sborníku
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 ...
CF - Fyzikální chemie a teoretická chemie
- 2003 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Properties of exponential many-body interatomic potentials
The aim of this work is to test behaviour of the models based on Finnis-Sinclair type potentials in the cases when phase tranformations can occur. In particular, the elastic constants and free surface relaxations in fcc, hcp and bcc...
BM - Fyzika pevných látek a magnetismus
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study
Periodic DFT and combined quantum mechanics/interatomic potential function (QM-pot) models were used to describe the interaction of CO with the Cu+ sites in FER. The CO stretching frequencies were calculated using omega(CO)...
CF - Fyzikální chemie a teoretická chemie
- 2005 •
- 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
Atomistic model of type-II twin boundary
The {2 3 1} Type-II twin boundary in orthorhombic 2H structure is modelled by using of Finnis-Sinclair many-body interatomic potentials. It is found that both faceted and non-faceted structures of boundary are possible, but...
BM - Fyzika pevných látek a magnetismus
- 2010 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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