Investigating the Calculation of Anharmonic Vibrational Frequencies Using Force Fields Derived from Density Functional Theory
Author:
Affiliation:
1. School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, U.K.
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp301670f
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3. Partial Hessian Vibrational Analysis of Organic Molecules Adsorbed on Si(100)
4. Theoretical spectroscopy of floppy peptides at room temperature. A DFTMD perspective: gas and aqueous phase
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