CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study-Reference-Cited by-同舟云学术

CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study

Published:2015-08-07 Issue:9 Volume:11 Page:4342-4363
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Barone Vincenzo¹,Biczysko Malgorzata²,Bloino Julien²,Cimino Paola³,Penocchio Emanuele¹,Puzzarini Cristina⁴

Affiliation:

1. Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Pisa, Italy

2. Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), UOS di Pisa, Area della Ricerca CNR, Via G. Moruzzi 1, I-56124 Pisa, Pisa, Italy

3. Dipartimento di Scienze Farmaceutiche, Università degli Studi di Salerno, via Ponte don Melillo, I-84084 Fisciano, Salerno, Italy

4. Dipartimento di Chimica “Giacomo Ciamician”, Università di Bologna, Via Selmi 2, I-40126 Bologna, Bologna, Italy

Funder

Ministero dell'Istruzione, dell'Università e della Ricerca

European Cooperation in Science and Technology

European Research Council

Ricerca Fondamentale Orientata, Università di Bologna

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

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