The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code

Fabien Pascale, Claudio M. Zicovich‐Wilson, F. López Gejo, Bartolomeo Civalleri, Roberto Orlando, R. Dovesi

Journal of Computational Chemistry, 2004

Sorbonne Université, Université de Lorraine, Laboratoire de Cristallographie, Résonance Magnétique et Modélisations, Universidad Autónoma del Estado de Morelos, University of Turin, Tecnologie Avanzate (Italy), Università degli Studi del Piemonte Orientale “Amedeo Avogadro”, Istituto Nazionale di Fisica Nucleare, Sezione di Torino

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Abstract

This research paper explore the methodology and findings associated with Journal of Computational Chemistry. The study delves into the core aspects of the research field, providing significant data and citation impact. (Full abstract processing is available via the OpenAlex API).

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The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code

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