Flexible and Comprehensive Implementation of MD-PMM Approach in a General and Robust Code-Reference-Cited by-同舟云学术

Flexible and Comprehensive Implementation of MD-PMM Approach in a General and Robust Code

Published:2017-10-06 Issue:11 Volume:13 Page:5506-5514
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Carrillo-Parramon Oliver¹^ORCID,Del Galdo Sara¹,Aschi Massimiliano²,Mancini Giordano¹³,Amadei Andrea⁴,Barone Vincenzo¹³

Affiliation:

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

2. Dipartimento di Scienze Fisiche e Chimiche, Universitá di L’Aquila, Via Vetoio s.n.c.67100, L’Aquila, Italy

3. Istituto Nazionale di Fisica Nucleare (INFN) sezione di Pisa, Largo Bruno Pontecorvo 3, 56127 Pisa, Italy

4. Dipartimento di Scienze e Tecnologie Chimiche, Universitá di Roma ’Tor Vergata’, Via Della Ricerca Scientifica, 00100 Roma, Italy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00341

Reference54 articles.

1. A first-principles method to model perturbed electronic wavefunctions: the effect of an external homogeneous electric field

2. Extension of the perturbed matrix method: application to a water molecule

3. Theoretical characterization of electronic states in interacting chemical systems

4. Statistical Mechanical Modeling of Chemical Reactions in Complex Systems: The Reaction Free Energy Surface

5. Amadei, A.; Aschi, M.; Nola, A. D.Statistical Mechanical Modeling of Chemical Reactions in Condensed Phase Systems;Canuto, S., Ed.Springer:Dordrecht, The Netherlands, 2008; pp191–213.

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