Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions-Reference-Cited by-同舟云学术

Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions

Published:2015-10-21 Issue:11 Volume:11 Page:5182-5196
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Prampolini Giacomo¹,Livotto Paolo Roberto²,Cacelli Ivo¹³

Affiliation:

1. Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), Area della Ricerca, via G. Moruzzi 1, I-56124, Pisa, Italy

2. Instituto de Química, Universidade Federal do Rio Grande do Sul, Avenida Bento Gonçalves 9500, CEP 91501-970 Porto Alegre, Rio Grande do Sul, Brazil

3. Dipartimento di Chimica e Chimica Industriale, Universitá di Pisa, Via G. Moruzzi 13, I-56124, Pisa, Italy

Funder

Ministero dell'Istruzione, dell'Università e della Ricerca

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00642

Reference91 articles.

1. Potential energy functions for atomic-level simulations of water and organic and biomolecular systems

2. Computer Simulation of Solid and Liquid Benzene with an Atomistic Interaction Potential Derived from ab Initio Calculations

3. A Comparative Study for Molecular Dynamics Simulations of Liquid Benzene

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