Excited-State Gradients in Polarizable QM/MM Models: An Induced Dipole Formulation
Author:
Affiliation:
1. Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via G. Moruzzi 13, 56124 Pisa, Italy
2. Institut für Theoretische Chemie, Universität Wien, Währinger Strasse 17, A-1090 Wien, Austria
Funder
H2020 Marie Sklodowska-Curie Actions
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00475
Reference45 articles.
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4. Hybrid Quantum and Molecular Mechanical Simulations: An Alternative Avenue to Solvent Effects in Organic Chemistry
5. QM/MM: what have we learned, where are we, and where do we go from here?
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