Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory-Reference-Cited by-同舟云学术

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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory

Published:2017-10-17 Issue:11 Volume:13 Page:5572-5581
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Howard J. Coleman¹^ORCID,Womack James C.²^ORCID,Dziedzic Jacek²³,Skylaris Chris-Kriton²,Pritchard Benjamin P.⁴,Crawford T. Daniel¹^ORCID

Affiliation:

1. Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States

2. Department of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, U.K.

3. Faculty of Applied Physics and Mathematics, Gdańsk University of Technology, Gdańsk 80-233, Poland

4. Molecular Sciences Software Institute, Virginia Tech, Blacksburg, Virginia 24060, United States

Funder

Engineering and Physical Sciences Research Council

Division of Advanced Cyberinfrastructure

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00833

Reference99 articles.

1. QM/MM: what have we learned, where are we, and where do we go from here?

2. QM/MM Methods for Biomolecular Systems

3. Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches

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

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

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