Orbital Alignment for Accurate Projection-Based Embedding Calculations along Reaction Paths-Reference-Cited by-同舟云学术

Orbital Alignment for Accurate Projection-Based Embedding Calculations along Reaction Paths

Published:2020-05-19 Issue:6 Volume:16 Page:3607-3619
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Bensberg Moritz¹,Neugebauer Johannes¹^ORCID

Affiliation:

1. Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, 48149 Münster, Germany

Funder

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00104

Reference69 articles.

1. QM/MM Methods for Biomolecular Systems

2. The COSMO and COSMO‐RS solvation models

3. The ONIOM method: its foundation and applications to metalloenzymes and photobiology

4. Polarizable continuum model

5. Subsystem density-functional theory

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