Multistate, Polarizable QM/MM Embedding Scheme Based on the Direct Reaction Field Method: Solvatochromic Shifts, Analytical Gradients and Optimizations of Conical Intersections in Solution-Reference-Cited by-同舟云学术

Multistate, Polarizable QM/MM Embedding Scheme Based on the Direct Reaction Field Method: Solvatochromic Shifts, Analytical Gradients and Optimizations of Conical Intersections in Solution

Published:2024-02-08 Issue:5 Volume:20 Page:2111-2126
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Humeniuk Alexander¹²,Glover William J.¹²³⁴^ORCID

Affiliation:

1. NYU Shanghai, 567 West Yangsi Road, Shanghai 200124, China

2. NYU-ECNU Center for Computational Chemistry at NYU Shanghai, 3663 Zhongshan Road North, Shanghai 200062, China

3. Shanghai Frontiers Science Center of Artificial Intelligence and Deep Learning, NYU Shanghai, 567 West Yangsi Road, Shanghai 200124, China

4. Department of Chemistry, New York University, New York, New York 10003, United States

Funder

Ministry of Science and Technology of the People's Republic of China

New York University Shanghai

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01018

Reference72 articles.

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5. A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach

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