Computation of forces arising from the polarizable continuum model within the domain-decomposition paradigm
Author:
Affiliation:
1. Mathematics Division, Center for Computational Engineering Science, RWTH Aachen University, Aachen, Germany
2. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 13, 56124 Pisa, Italy
Funder
Deutscher Akademischer Austauschdienst
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5008329
Reference68 articles.
1. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
2. Calculation of ground and excited state potential surfaces of conjugated molecules. I. Formulation and parametrization
3. A Priori Evaluation of Aqueous Polarization Effects through Monte Carlo QM-MM Simulations
4. Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches
5. QM/MM: what have we learned, where are we, and where do we go from here?
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