Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method-Reference-Cited by-同舟云学术

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Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method

Published:2011-03-10 Issue:12 Volume:115 Page:3027-3037
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Steindal Arnfinn Hykkerud¹,Ruud Kenneth¹,Frediani Luca¹,Aidas Kęstutis²,Kongsted Jacob³

Affiliation:

1. Centre of Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway

2. Department of Chemistry, H. C. Ørsted Institute, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark

3. Department of Physics and Chemistry, University of Southern Denmark, Campusvej 55, DK-5230 Odense M, Denmark

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp1101913

Reference62 articles.

1. A Priori Evaluation of Aqueous Polarization Effects through Monte Carlo QM-MM Simulations

2. QM/MMpol: A Consistent Model for Solute/Solvent Polarization. Application to the Aqueous Solvation and Spectroscopy of Formaldehyde, Acetaldehyde, and Acetone

3. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

4. Hybrid ab Initio QM/MM Simulation of N-Methylacetamide in Aqueous Solution

5. A multiconfiguration self-consistent field/molecular dynamics study of the (n→π*)1 transition of carbonyl compounds in liquid water

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