Quantum mechanical/molecular mechanical/continuum style solvation model: Time-dependent density functional theory
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4819139
Reference107 articles.
1. Implementation of reaction field methods in quantum chemistry computer codes
2. A combined discrete/continuum solvation model: Application to glycine
3. A theoretical study of the solvent shift to the transition in formaldehyde with an effective discrete quantum chemical solvent model including non-electrostatic perturbation
4. Combining implicit solvation models with hybrid quantum mechanical/molecular mechanical methods: A critical test with glycine
5. An integrated effective fragment—polarizable continuum approach to solvation: Theory and application to glycine
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1. Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy;ChemPhysChem;2020-03-10
2. Convergence of Computed Aqueous Absorption Spectra with Explicit Quantum Mechanical Solvent;Journal of Chemical Theory and Computation;2017-04-14
3. Counterintuitive electron localisation from density-functional theory with polarisable solvent models;The Journal of Chemical Physics;2015-11-14
4. Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption Spectrum;Journal of Chemical Theory and Computation;2015-03-04
5. Molecular properties of excited electronic state: Formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics;The Journal of Chemical Physics;2014-05-14
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