Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials-Reference-Cited by-同舟云学术

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Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials

Published:2020-02-07 Issue:3 Volume:16 Page:1373-1381
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Marefat Khah Alireza¹^ORCID,Reinholdt Peter²^ORCID,Olsen Jógvan Magnus Haugaard³^ORCID,Kongsted Jacob²^ORCID,Hättig Christof¹^ORCID

Affiliation:

1. Quantum Chemistry Group, Ruhr University of Bochum, D-44801 Bochum, Germany

2. Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense, Denmark

3. Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway, N-9037 Tromsø, Norway

Funder

Norges Forskningsr?d

Det Frie Forskningsr?d

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.9b01162

Reference69 articles.

1. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

2. QM/MM Methods for Biomolecular Systems

3. Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

4. Excited states in large molecular systems through polarizable embedding

5. Spectroscopy in Complex Environments from QM–MM Simulations

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3. Coupling molecular density functional theory with converged selected configuration interaction methods to study excited states in aqueous solution;The Journal of Chemical Physics;2024-07-03

4. FROG: Exploiting all-atom molecular dynamics trajectories to calculate linear and non-linear optical responses of molecular liquids within Dalton’s QM/MM polarizable embedding scheme;The Journal of Chemical Physics;2024-05-15

5. Multistate, Polarizable QM/MM Embedding Scheme Based on the Direct Reaction Field Method: Solvatochromic Shifts, Analytical Gradients and Optimizations of Conical Intersections in Solution;Journal of Chemical Theory and Computation;2024-02-08

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