Benchmark ab initio and dynamical characterization of the stationary points of reactive atom + alkane and SN2 potential energy surfaces-Reference-Cited by-同舟云学术

Benchmark ab initio and dynamical characterization of the stationary points of reactive atom + alkane and SN2 potential energy surfaces

Published:2020 Issue:8 Volume:22 Page:4298-4312
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Czakó Gábor¹²³⁴⁵^ORCID,Győri Tibor¹²³⁴⁵^ORCID,Olasz Balázs¹²³⁴⁵,Papp Dóra¹²³⁴⁵^ORCID,Szabó István¹²³⁴⁵^ORCID,Tajti Viktor¹²³⁴⁵^ORCID,Tasi Domonkos A.¹²³⁴⁵^ORCID

Affiliation:

1. MTA-SZTE Lendület Computational Reaction Dynamics Research Group

2. Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science

3. Institute of Chemistry

4. University of Szeged

5. Szeged H-6720

Abstract

We review composite ab initio and dynamical methods and their applications to characterize stationary points of atom/ion + molecule reactions.

Funder

Nemzeti Kutatási Fejlesztési és Innovációs Hivatal

Emberi Eroforrások Minisztériuma

Magyar Tudományos Akadémia

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/C9CP04944D

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