Kvantově-chemické výpočty a jejich aplikace na poli požarně-bezpečnostních věd

Abstract

Quantum-chemistry calculations are nowadays increasingly used to examine the properties of various chemicals, especially those that are available at a little or those which could be laboratory experiments without previous calculations dangerous. This work includes a brief introduction to quantum chemistry and quantum-chemistry calculations. It is described here works with applications to solve quantum-chemical calculations and other graphic software for modeling and imaging molecules. Further results are reproduced simulation tasks for the selected molecule.