Accuracy of Noncovalent Interactions Involving <i>d</i>-Elements by the 1-Determinant Fixed-Node Diffusion Monte Carlo Method with Effective Core Potentials-Reference-Cited by-同舟云学术

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Accuracy of Noncovalent Interactions Involving d-Elements by the 1-Determinant Fixed-Node Diffusion Monte Carlo Method with Effective Core Potentials

Published:2023-02-08 Issue:4 Volume:19 Page:1170-1176
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Kolesár Vladimír¹,Dubecký Matúš¹²^ORCID

Affiliation:

1. Department of Physics, Faculty of Science, University of Ostrava, 30. dubna 22, 701 03 Ostrava, Czech Republic

2. ATRI, Faculty of Materials Science and Technology in Trnava, Slovak University of Technology in Bratislava, J. Bottu 25, 917 24 Trnava, Slovakia

Funder

Ostravsk? Univerzita v Ostrave

Grantov? Agentura Cesk? Republiky

Agent?ra na Podporu V?skumu a V?voja

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00872

Reference61 articles.

1. On the Importance and Origin of Aromatic Interactions in Chemistry and Biodisciplines

2. Understanding Molecular Crystals with Dispersion-Inclusive Density Functional Theory: Pairwise Corrections and Beyond

3. A Survey of the Role of Noncovalent Sulfur Interactions in Drug Design

4. Quantum Monte Carlo Calculations of Catalytic Energy Barriers in a Metallorganic Framework with Transition-Metal-Functionalized Nodes

5. Noncovalent interactions in metal complex catalysis

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1. Diffusion Monte Carlo method for barrier heights of multiple proton exchanges and complexation energies in small water, ammonia, and hydrogen fluoride clusters;The Journal of Chemical Physics;2024-02-02

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