Spectroscopy in Complex Environments from QM–MM Simulations
Author:
Affiliation:
1. Departamento de Química Inorgánica, Analítica y Química Física/INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. II, C1428EHA Buenos Aires, Argentina
Funder
Consejo Nacional de Investigaciones Cient?ficas y T?cnicas
Universidad de Buenos Aires
Fondo para la Investigaci?n Cient?fica y Tecnol?gica
Publisher
American Chemical Society (ACS)
Subject
General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.chemrev.8b00026
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1. Structure and the Absorption Spectra of α,β-Unsaturated Ketones
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3. Combined Quantum Mechanical/Molecular Mechanical Methodologies Applied to Biomolecular Systems
4. A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields
5. A DFT-Based QM-MM Approach Designed for the Treatment of Large Molecular Systems: Application to Chorismate Mutase
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