Role of Dielectric Screening in Calculating Excited States of Solvated Azobenzene: A Benchmark Study Comparing Quantum Embedding and Polarizable Continuum Model for Representing the Solvent-Reference-Cited by-同舟云学术

Role of Dielectric Screening in Calculating Excited States of Solvated Azobenzene: A Benchmark Study Comparing Quantum Embedding and Polarizable Continuum Model for Representing the Solvent

Published:2022-05-26 Issue:22 Volume:13 Page:4849-4855
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Chakravarty Chandrima¹,Aksu Huseyin¹²^ORCID,Martinez B. Jessica A.³,Ramos Pablo³,Pavanello Michele³^ORCID,Dunietz Barry D.¹^ORCID

Affiliation:

1. Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242, United States

2. Computational Physics Laboratory, Department of Physics, Pamukkale University, 20010 Denizli, Turkey

3. Department of Chemistry, Rutgers University, Newark, New Jersey 07102, United States

Funder

Division of Chemistry

Basic Energy Sciences

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.2c00982

Reference64 articles.

1. Quantum Mechanical Continuum Solvation Models

2. Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

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4. Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions

5. Subsystem density-functional theory

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