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Classical Molecular dynamics Simulations of RDX Decomposition under High Pressure
Classical Molecular dynamics Simulations of RDX Decomposition under High Pressure...
BE - Teoretická fyzika
- 2003 •
- D
Rok uplatnění
D - Stať ve sborníku
Quantum effects in biological electron transfer
contributions to the development of a mixed quantum-classical framework aimed at describing physical systems lying at the border between the quantum and semi-classical worlds. We......
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
MULTIDYN, a parallel software for non-adiabatic molecular dynamics
for numerical simulations of mixed classical nuclear and quantum electronic dynamics. In the present version, several mean-field dynamical schemes with the inclusion of quantum decoherence have been implemented for the (
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- R •
- Link
Rok uplatnění
R - Software
Výsledek na webu
Quantum homogenization and state randomization in semi-quantal spin systems
of the underlying classical dynamics. This is accompanied by the developmentWe investigate dynamics of semiquantal spin systems in which quantum bits are attached to classically and possibly stochastically moving ...
IN - Informatika
- 2008 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Molecular Dynamics of a Grid-Mounted Molecular Dipolar Rotor in a Rotating Electric Field.
Classical molecular dynamics is applied to the rotation of a dipolar molecular rotor mounted on a square grid and driven by rotating electric field E(v) at T=150 K....
CH - Jaderná a kvantová chemie, fotochemie
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Orientational Dependence of the Affinity of Guanidinium Ions to the Water Surface
The behavior of guanidinium chloride at the surface of aqueous solutions is investigated using classical molecular dynamics (MD) simulations....
CF - Fyzikální chemie a teoretická chemie
- 2011 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Pathways and Mechanisms for Product Exit and Water Exchange in Engineered Haloalkane Dehalogenase DhaA Exploredusing Classical and Random Acceleration Molecular Dynamics Simulations
Poster presented by Mgr. Martin Klvaňa on conference "Protein Design and Evolution for Biocatalysis" in Spain.
CE - Biochemie
- 2008 •
- A
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A - Audiovizuální tvorba
Study of HincII endonuclease by molecular dynamics methods
Pre-reaction complexes of restriction endonuclease HincII were studied by classical molecular dynamics and a special method anisotropic thermal diffusion (ATD). This study explained the role of ions in the active site, ...
CE - Biochemie
- 2010 •
- O
Rok uplatnění
O - Ostatní výsledky
Hydroxyl radical at the air-water interface
Interaction of OH radical with the liquid water surface was studied using classical molecular dynamics computer simulations......
CF - Fyzikální chemie a teoretická chemie
- 2004 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Friction in Carborane-Based Molecular Rotors Driven by Gas Flow or Electric Field: Classical Molecular Dynamics
Friction in molecular rotors is examined by classical molecular dynamics simulations for grid-mounted azimuthal dipolar molecular rotors, whose rotation is either molecular grid. The dynamic
CC - Organická chemie
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
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