Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism-Reference-Cited by-同舟云学术

Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism

Published:2022-04-01 Issue:4 Volume:18 Page:2448-2461
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ditler Edward¹,Zimmermann Tomáš¹,Kumar Chandan¹,Luber Sandra¹^ORCID

Affiliation:

1. Department of Chemistry, University of Zurich, CH-8057 Zurich, Switzerland

Funder

Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung

Universit?t Z?rich

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00006

Reference53 articles.

1. Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra

2. Advances in vibrational spectroscopy as a sensitive probe of peptide and protein structure

3. Miller, T. M.; Bederson, B. In Atomic and Molecular Polarizabilities─A Review of Recent Advances; Bates, D., Bederson, B., Eds.; Advances in Atomic and Molecular Physics, Vol. 13; Academic Press, 1978; pp 1–55.

4. Advances of Vibrational Circular Dichroism (VCD) in bioanalytical chemistry. A review

5. The determination of the absolute configurations of chiral molecules using vibrational circular dichroism (VCD) spectroscopy

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