Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions-Reference-Cited by-同舟云学术

Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions

Published:2018-06-21 Issue:7 Volume:14 Page:3440-3450
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Stasyuk Olga A.¹,Sedlak Robert¹²^ORCID,Guerra Célia Fonseca³⁴,Hobza Pavel¹²^ORCID

Affiliation:

1. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, 166 10 Prague 6, Czech Republic

2. Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Palacký University, 771 46 Olomouc, Czech Republic

3. Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, VU Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands

4. Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands

Funder

Grantov? Agentura Cesk? Republiky

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00034

Reference81 articles.

1. Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

2. Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies

3. Pair interaction energy decomposition analysis

4. Energy decomposition analysis of covalent bonds and intermolecular interactions

5. Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals

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