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ABSTRACT:
SUBMITTER: Piccini G
PROVIDER: S-EPMC4834608 | biostudies-literature | 2016 Apr
REPOSITORIES: biostudies-literature
Piccini GiovanniMaria G Alessio Maristella M Sauer Joachim J
Angewandte Chemie (International ed. in English) 20160323 17
The ab initio prediction of reaction rate constants for systems with hundreds of atoms with an accuracy that is comparable to experiment is a challenge for computational quantum chemistry. We present a divide-and-conquer strategy that departs from the potential energy surfaces obtained by standard density functional theory with inclusion of dispersion. The energies of the reactant and transition structures are refined by wavefunction-type calculations for the reaction site. Thermal effects and e ...[more]