Modeling Molecular Systems at Extreme Pressure by an Extension of the Polarizable Continuum Model (PCM) Based on the Symmetry-Adapted Cluster-Configuration Interaction (SAC–CI) Method: Confined Electronic Excited States of Furan as a Test Case-Reference-Cited by-同舟云学术

Modeling Molecular Systems at Extreme Pressure by an Extension of the Polarizable Continuum Model (PCM) Based on the Symmetry-Adapted Cluster-Configuration Interaction (SAC–CI) Method: Confined Electronic Excited States of Furan as a Test Case

Published:2015-04-28 Issue:5 Volume:11 Page:2063-2076
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Fukuda Ryoichi¹²,Ehara Masahiro¹²,Cammi Roberto

Affiliation:

1. Institute for Molecular Science and Research Center for Computational Science, 38 Nishigo-naka, Myodaiji, Okazaki 444-8585, Japan

2. Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyoto 615-8520, Japan

Funder

Japan Society for the Promotion of Science

Ministry of Education, Culture, Sports, Science, and Technology

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct5011517

Reference53 articles.

1. Towards the elaboration of a QM method to describe molecular solutes under the effect of a very high pressure

2. Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case

3. Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

4. Quantum Mechanical Continuum Solvation Models

5. Vibrational Frequencies of Fullerenes C60 and C70 under Pressure Studied with a Quantum Chemical Model Including Spatial Confinement Effects

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