Naslov
Computational Bioinorganic Chemistry: the electronic structure makes a difference

Autori
Vinković Vrček, Ivana

Vrsta, podvrsta i kategorija rada
Radovi u zbornicima skupova, cjeloviti rad (in extenso), znanstveni

Izvornik
Humboldt-Kolleg: Förderung der nachhaltigen Entwicklung im Donauraum durch kulturelle und wissenschaftliche Zusammenarbeit / Marschalko, Richard - Cluj - Napoca : Mediamara, 2010, 228-232

ISBN
978-973-713-276-5

Skup
Humboldt-Kolleg: Förderung der nachhaltigen Entwicklung im Donauraum durch kulturelle und wissenschaftliche Zusammenarbeit

Mjesto i datum
Cluj-Napoca, Rumunjska, 20.05.2010. - 23.05.2010

Vrsta sudjelovanja
Pozvano predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
bioinorganic complexes; quantum mechanics (QM); molecular mechanics (MM); molecular dynamics (MD); density functional theory (DFT); ab initio; reaction mechanism

Sažetak
The detailed understanding of chemical reactions still represents a major challenge for chemists. In recent years, the popularity of theoretical approaches in chemistry and biochemistry has been steadily growing. Theoretical chemistry has matured today to a stage where its methods are of vital interest to the practicing bioinorganic chemist. Theoretical investigations are either used as an integral part of the data analysis or as an a posteriori justification of the conclusions that were reached. The enormous progress in both hard- and software allows computations on bioinorganic systems at a sufficiently accurate level. Thus, the computational techniques have to be chosen with thought, such that the properties of interest are obtained with the required reliability.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA