Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
1994/11/01 by P. J. Stephens, Philip J. Stephens, F. J. Devlin +4 · 23,268 citations
Chemistry · Physics and Astronomy · #Ab initio #Absorption (acoustics) #Advanced Physical and Chemical Molecular Interactions #Citation #Computer science #Density functional theory #Icon #Information retrieval #Molecular spectroscopy and chirality #Optics #Physics #Quantum mechanics #Spectral line #Spectroscopy and Quantum Chemical Studies #World Wide Web
paper · doi:10.1021/j100096a001
published in The Journal of Physical Chemistry 98(45), 11623-11627 (American Chemical Society)
openalex publication_date 1994/11/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06
Abstract
ADVERTISEMENT RETURN TO ISSUEArticleNEXTAb Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force FieldsP. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. FrischCite this: J. Phys. Chem. 1994, 98, 45, 11623–11627Publication Date (Print):November 1, 1994Publication History Published online1 May 2002Published inissue 1 November 1994https://pubs.acs.org/doi/10.1021/j100096a001https://doi.org/10.1021/j100096a001research-articleACS PublicationsRequest reuse permissionsArticle Views22554Altmetric-Citations18558LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts
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