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An Inition Calculations of NMR chemical Shifts in Biomolecular Systems
N/A...
CF - Fyzikální chemie a teoretická chemie
- 2000 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Multiscale modelling of nanoindentation test in nickel crystal
The nanoindentation test in the dislocation free crystal of nickel is simulated by nonlinear elastic nonlinear elastic finite element analysis coupled with both ab inition calculations of the ideal shear strength and crysta...
BM - Fyzika pevných látek a magnetismus
- 2007 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Experimental and Theoretical Description of Transition Metal Ion Structures in Zeolites Relevant to deNOx Catalysis.
Pertubation of the zeolite frameworks (MFI, FER and BEA) by cations were identified by FTIR measurements and modeled by ab inition quantum chemical calculations....
CF - Fyzikální chemie a teoretická chemie
- 2000 •
- D
Rok uplatnění
D - Stať ve sborníku
Ab-inition Study of Structural Stability and Magnetism in Ni2CuSn
BM - Fyzika pevných látek a magnetismus
- 1996 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Exchange coupling in Eu compounds
Using ab inition electronic calculation we have investigated the exchange coupling in EuO, EuS, EuSe, EuTe and metal BCC Eu. The total energies were mapped on the Heisenberg Hamiltonian. The mechanisms of inter-site exchang...
BM - Fyzika pevných látek a magnetismus
- 2005 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Energetics of displacive phase transformation in iron from first principles
The pressure-induced bcc-hcp transformation in iron is studied ab initio by following a constant-volume one-parameter transformation path. The calculations are performed in the generalized gradient approximation (GGA). It is shown t...
BM - Fyzika pevných látek a magnetismus
- 1999 •
- D
Rok uplatnění
D - Stať ve sborníku
The crystal structure of Co2P from X-ray powder diffraction and its mineralogical applications.
The structure of stoichiometric Co2P was solved ab initio from powder diffraction data. Co2P is orthorhombic, space group Pnma. Unit-cell dimensions refined form powder data are a= 5.6479(č), b=3.5129(2), c=6.6078(4) A, V= 131.10(1)A3. Struc...
DB - Geologie a mineralogie
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Dosimetricc Calculations for Hot Lab Doors of the JHR Reactor
Radiation transport calculations through the hot lab doors of the JHR reactor for normal, initional and emergency conditions. Dosimetric optimization of the door between ECS and ECA labs....
JF - Jaderná energetika
- 2009 •
- O
Rok uplatnění
O - Ostatní výsledky
First-principles calculations of energetics of sigma phase formation and thermodynamic modelling in Fe-Cr-Ni system
determined with the help of ab inition calculated sigma phase parameters in pure elements for nickel systems (Ni-Fe and Ni-Cr) to calculate the energy of formation of sigma phase structures was performed. Calc...
BJ - Termodynamika
- 2004 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Ab initio calculated energy of formation of chromium Laves phases in phase equilibrium calculations
Ab initio calculated energies of formation of Laves phases were used successfully for phase equilibrium calculations.
BJ - Termodynamika
- 2015 •
- O
Rok uplatnění
O - Ostatní výsledky
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