Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects
Author:
Affiliation:
1. Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy
2. Compunet, Istituto Italiano di Tecnologia (IIT), Via Morego 30, 16163 Genova, Italy
Funder
H2020 Marie Skłodowska-Curie Actions
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5080810
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1. Quantum Mechanical Continuum Solvation Models
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5. Explicit versus Implicit Solvent Modeling of Raman Optical Activity Spectra
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