Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules-Reference-Cited by-同舟云学术

Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules

Published:2021-03-10 Issue:19 Volume:125 Page:4039-4054
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Grimme Stefan¹^ORCID,Bohle Fabian¹^ORCID,Hansen Andreas¹^ORCID,Pracht Philipp¹^ORCID,Spicher Sebastian¹^ORCID,Stahn Marcel¹

Affiliation:

1. Mulliken Center for Theoretical Chemistry, Institute for Physical and Theoretical Chemistry, University of Bonn, Beringstrasse 4, 53115 Bonn, Germany

Funder

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c00971

Reference89 articles.

1. Holy Grails for Computational Organic Chemistry and Biochemistry

2. Computational Chemistry: The Fate of Current Methods and Future Challenges

3. Automated exploration of the low-energy chemical space with fast quantum chemical methods

4. GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

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