Filters
Show more
Show more
Show more
Show more
Show more
Show more
Show more
Show more
More filters
Results
Quantum mechanical calculations of X-ray elastic constants for possible crystallographic structures in Inconel 713.
The report deals with quantum mechanical calculations of singlecrystal elastic constants of Inconel 713 using CASTEP program. Obtained results could be used for calculation of X-ray elastic constants and further an...
JG - Hutnictví, kovové materiály
- 2015 •
- Vsouhrn
Rok uplatnění
Vsouhrn - Souhrnná výzkumná zpráva
Reaction mechanism of manganese superoxide dismutase studied by combined quantum and molecular mechanical calculations and multiconfigurational methods
In this study, we have modeled and compared four reaction pathways (one associative, one dissociative and two second-sphere) of MnSOD in a protein environment using the QM/MM approach (combined quantum and molecular mechanics ca...
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Quantum chemical calculations of systems in solid state - project FRVS
The purpose of the project is enlarge the group of computer chemistry methods of system in solid state. Quantum chemical calculations was realized in ADF-BAND program. For more informations see http://cheminfo.chemi.muni.cz/ktfch/ja...
CF - Fyzikální chemie a teoretická chemie
- 2007 •
- D
Rok uplatnění
D - Stať ve sborníku
Electroluminescent behaviour of PPV layer. Experiment and quantum mechanical calculations
BM - Fyzika pevných látek a magnetismus
- 1996 •
- X
Rok uplatnění
X - Nezařazeno
Quantum mechanical calculations of electric structures in lineary conjugated polymers
BG - Jaderná, atomová a molekulová fyzika, urychlovače
- 1995 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Quantum mechanical calculations of electronic-conformational defects in phenylene vinylene oligomers
CF - Fyzikální chemie a teoretická chemie
- 1998 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Quantum Mechanical Calculations of Electronic-Conformational Defects in Phenylene Vinylene Oligomers
BM - Fyzika pevných látek a magnetismus
- 1998 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
The Role of Halide-stabilizing Residues in Haloalkane Dehalogenases Studied by Quantum Mechanical Calculations and Site-directed Mutagenesis
poster: The Role of Halide-stabilizing Residues in Haloalkane Dehalogenases Studied by Quantum Mechanical Calculations and Site-directed Mutagenesis prezentován na 3rd Meeting of Czech and Slovak Structural Biologists, Marc...
CE - Biochemie
- 2004 •
- A
Rok uplatnění
A - Audiovizuální tvorba
Balance of Attraction and Repulsion in Nucleic Acid Base Stacking: CCSD(T)/Complete Basis Set Limit Calculations on Uracil Dimer and a Comparison with the Force Field Description
We have carried out reference quantum-chemical calculations for about 100 geometries of the uracil dimer in stacked conformations. The calculations have been form quantum-chemical calculations we have carr...
BO - Biofyzika
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Quantum-mechanical calculations of electron structures of linear conjugated polymers. 1.Polyacrilonitrile
BE - Teoretická fyzika
- 1996 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
- 1 - 10 out of 119 741