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Density Functional Calculation of the Crystal Field Interaction in Rare Earth Intermetallic Compounds
Density Functional Calculation of the Crystal Field Interaction in Rare Earth Intermetallic Compounds...
BM - Fyzika pevných látek a magnetismus
- 2003 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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)
Package of functions in R for calculating a nucleotide density vectors and their comparative analysis
Package of functions in R programming language for calculating nucleotide density vectors from DNA sequences including reduction of vector samples and their comparative analysis....
EB - Genetika a molekulární biologie
- 2014 •
- R •
- Link
Rok uplatnění
R - Software
Výsledek na webu
Density-functional, density-functional tight-binding and wave function calculations on biomolecular systems.
Perfomance and usability of the DFT and SCC-DFTB techniques combined with empirical dispersion energy for the typical applications in the research of biomolecules was examined. The calculated enegies, geometries and harmonic frequencies are ...
CF - Fyzikální chemie a teoretická chemie
- 2007 •
- 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)
Magnetoelectric interactions in Mn- and Co-doped incipient ferroelectrics from density functional calculations
The interactions between Mn impurities substituting for different cations are studied in quantum ferroelectric perovskites KTaO3 and SrTiO3 using the LSDA+U density functional calculations....
BM - Fyzika pevných látek a magnetismus
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Green Function Approach to the Calculation of the Local Density of States in the Graphitic Nanocone
Graphene and other nanostructures belong to the center of interest of today’s physics research. The local density of states of the graphitic nanocone influenced by the spin–orbit interaction was calculated. Numerical calculation...
BA - Obecná matematika
- 2016 •
- D •
- Link
Rok uplatnění
D - Stať ve sborníku
Výsledek na webu
Evaluation of nonstandart parametera of surface roughness.
Calculation of parameters of autocorrelation function and power spectral density.
JC - Počítačový hardware a software
- 2009 •
- R
Rok uplatnění
R - Software
Calculations for antiferrodistortive phase of SrTiO3 perovskite: hybrid density functional study
The electronic and atomic structure of SrTiO3 crystals below the antiferrodistortive phase transition observed at 105 K is calculated using the hybrid B3PW functional as implemented in the ab initio CRYSTAL-2003 computer code....
BM - Fyzika pevných látek a magnetismus
- 2006 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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