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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)
Critical assessment of effective interfacial potentials based on a density functional theory for wetting phenomena on curved substrates
In this Letter we examine an effective interfacial Hamiltonian approach for wetting phenomena based on two different density approximations in the framework of a density functional theory....
BE - Teoretická fyzika
- 2011 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Theoretical Study of Hydrated Copper(II) Interactions with Guanine: A Computational Density Functional Theory Study
Theoretical Study of Hydrated Copper(II) Interactions with Guanine: A Computational Density Functional Theory Study...
BJ - Termodynamika
- 2008 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Time-dependent density functional theory with Skyrme forces: Description of giant resonances in deformned nuclei
Time-dependent density functional theory with Skyrme forces: Description of giant resonances in deformned nuclei...
BG - Jaderná, atomová a molekulová fyzika, urychlovače
- 2008 •
- D
Rok uplatnění
D - Stať ve sborníku
Microscopic density functional theory for dendrimers
Density functional theory for a simple model of dendrimers is proposed. The theory is based on fundamental measure theory, which accounts for the hard-sphere repulsion of the segments and on the Wertheim f...
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
A comparison of the correlation functions of the Lennard-Jones fluid for the first-order Duh-Haymet-Henderson closure with molecular simulations
functions at low densities computed from these two theories are qualitatively different theory at liquid-like densities for both sub- and super-critical temperatures. However, the accuracy of the DHH ...
Physical chemistry
- 2017 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Density functional theory : a powerful tool for solving the many body problems
The purpose of this book is to give an idea about using the density functional theory for solving the many body problems.
BE - Teoretická fyzika
- 2014 •
- B
Rok uplatnění
B - Odborná kniha
Capillary condensation in pores with rough walls: density functional study
Capillary condensation in pores with rough wall have been studied using the density functional theory. Comparison with computer simulation results show surprisingly good agreement....
CF - Fyzikální chemie a teoretická chemie
- 2007 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Structure, spectra and the effects of twisting of beta-sheet peptides. A density functional theory study
The structure, infrared (IR) absorption and vibrational circular dichroism (VCD) spectra and their response to twisting of a model peptide dimer (Ac-Ala3-NHMe)2 in vacuum is calculated with density functional theory (DFT) a...
CF - Fyzikální chemie a teoretická chemie
- 2004 •
- 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)
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