Simulations of infrared and Raman spectra in solution using the fragment molecular orbital method-Reference-Cited by-同舟云学术

Simulations of infrared and Raman spectra in solution using the fragment molecular orbital method

Published:2019 Issue:25 Volume:21 Page:13641-13652
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Nakata Hiroya¹²³⁴^ORCID,Fedorov Dmitri G.⁵⁶⁷⁴^ORCID

Affiliation:

1. R & D Center Kagoshima

2. Kyocera

3. Kagoshima

4. Japan

5. Research Center for Computational Design of Advanced Functional Materials (CD-FMat)

6. National Institute of Advanced Industrial Science and Technology (AIST)

7. Tsukuba

Abstract

Calculation of IR and Raman spectra in solution for large molecular systems made possible with analytic FMO/PCM Hessians.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP00940J

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