Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model-Reference-Cited by-同舟云学术

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Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model

Published:2019-09-11 Issue:11 Volume:15 Page:6061-6073
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Nottoli Michele¹^ORCID,Stamm Benjamin²,Scalmani Giovanni³,Lipparini Filippo¹^ORCID

Affiliation:

1. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 13, 56124 Pisa, Italy

2. Aachen Institute for Advanced Study in Computational Engineering Science (AICES), RWTH Aachen University, Schinkelstraße 2, 52062 Aachen, Germany

3. Gaussian, Inc., 340 Quinnipiac Street, Building 40, Wallingford, Connecticut 06492, United States

Funder

Gaussian

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00640

Reference43 articles.

1. Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent

2. Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

3. Quantum Mechanical Continuum Solvation Models

4. The COSMO and COSMO‐RS solvation models

5. Polarizable continuum model

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1. ddX: Polarizable continuum solvation from small molecules to proteins;WIREs Computational Molecular Science;2024-07

2. Corrigendum: Coupled cluster theory on modern heterogeneous supercomputers;Frontiers in Chemistry;2023-08-15

3. Solv: An Alternative Continuum Model Implementation Based on Fixed Atomic Charges, Scaled Particle Theory, and the Atom–Atom Potential Method;Journal of Chemical Theory and Computation;2023-06-30

4. Coupled cluster theory on modern heterogeneous supercomputers;Frontiers in Chemistry;2023-06-14

5. Cavity-Free Continuum Solvation: Implementation and Parametrization in a Multiwavelet Framework;Journal of Chemical Theory and Computation;2023-03-18

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