Electrostatic Potential-Based Method of Balancing Charge Transfer Across ONIOM QM:QM Boundaries
Author:
Affiliation:
1. Department of Chemistry, Indiana University, Boomington, Indiana 47405, United States
Funder
Division of Chemistry
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct5005356
Reference45 articles.
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1. ONIOM Method with Charge Transfer Corrections (ONIOM-CT): Analytic Gradients and Benchmarking;Journal of Chemical Theory and Computation;2022-09-26
2. Multistate QM/QM Extrapolation of UV/Vis Absorption Spectra with Point Charge Embedding;Journal of Chemical Theory and Computation;2020-05-27
3. Charge redistribution in QM:QM ONIOM model systems: a constrained density functional theory approach;Molecular Physics;2017-06-01
4. Point charge embedding for ONIOM excited states calculations;The Journal of Chemical Physics;2016-12-14
5. Multi-state extrapolation of UV/Vis absorption spectra with QM/QM hybrid methods;The Journal of Chemical Physics;2016-05-14
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