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Calculation of NMR chemical shifts for taxol and .alfa.-pinene within the generalized gradient approximation.
Simulations of the nuclear magnetic shielding within the generalized gradient approximation (GGA) for .alfa.-pinene and taxol were carried out to assess the performance of the method for bigger molecules....
CF - Fyzikální chemie a teoretická chemie
- 2003 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Bismuth in gallium arsenide: Structural and electronic properties of GaAs1-xBix alloys
The structural and electronic properties of cubic GaAs(1-x)Bix alloys with bismuth concentration 0.0, 0.25, 0.50, 0.75 and 1.0 are studied using the 'special quasi-random structures' (SQS) approach of Zunger along with the generalized gr...
BH - Optika, masery a lasery
- 2012 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Specific features of electronic structures and optical susceptibilities of molybdenum oxide
of exchange correlation potentials, namely, the local density approximation (CA-LDA), generalized gradient approximation (PBE-GGA), Engel-Vosko generalized gradient approximation (EVGGA)...
BE - Teoretická fyzika
- 2015 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Structural, elastic, thermal, electronic and optical properties of Ag2O under pressure
density approximation (LDA), Generalized Gradient approximation (GGA) and Engel-Vosko generalized gradient approximation (EV-GGA) for calculating structural properties at 0.0......
BE - Teoretická fyzika
- 2014 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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NaAuS chicken-wire-like semiconductor: Electronic structure and optical properties
approximation,Perdew Becke Ernzerhof Generalized gradient approximation and Engel Voskov Generalized Gradient Approximation were applied to solve the exchange correlation that Engle Vask...
BO - Biofyzika
- 2014 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Single-core fluxgate gradiometer with simultaneous gradient and homogeneous feedback operation
and an additional gradient pickup/feedback coil with two separate electronic blocks. The gradient coil is concentric and coaxial with the homogeneous pickup/feedback coil. The gradientcoil works as a pick-up coil and it also ge...
JB - Senzory, čidla, měření a regulace
- 2012 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Approximation of nonlinear expressions involving gradients in Sobolev spaces
Approximation of Sobolev functions by functions which are locally monotone in the sense of Lebesgue. The approximation is based on non-convolution methods which allow to handle nonlinear expressions like some functions of gradie...
BA - Obecná matematika
- 2002 •
- Jx
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Improved generalized gradient approximation for positron states in solids
Several first-principles calculations of positron-annihilation characteristics in solids have added gradient corrections to the local-density approximation within gradient corrections for other local-density approximati...
BM - Fyzika pevných látek a magnetismus
- 2014 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Electronic band structure and specific features of AA- and AB-stacking of carbon nitride (C3N4): DFT calculation
using four schemes, namely local density approximation (LDA-CA) by Ceperley-Alder, generalized gradient approximation developed by Perdew Burke and Ernzerhof (GGA-PBE), Engel-Vosko generalized gradien...
BE - Teoretická fyzika
- 2014 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H11N3O4)
approximation, generalized gradient approximation, the Engel-Vosko generalized gradient approximation, and modified Becke-Johnson potential. We present the results of the total......
BO - Biofyzika
- 2013 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
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