Enhancing the Accuracy of Ab Initio Molecular Dynamics by Fine Tuning of Effective Two-Body Interactions: Acetonitrile as a Test Case-Reference-Cited by-同舟云学术

Enhancing the Accuracy of Ab Initio Molecular Dynamics by Fine Tuning of Effective Two-Body Interactions: Acetonitrile as a Test Case

Author:

Barbosa Nuno¹,Pagliai Marco²^ORCID,Sinha Sourab¹,Barone Vincenzo¹³^ORCID,Alfè Dario⁴⁵⁶^ORCID,Brancato Giuseppe¹³^ORCID

Affiliation:

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

2. Dipartimento di Chimica “Ugo Schiff”, Università degli Studi di Firenze, Via della Lastruccia 3, 50019 Sesto Fiorentino, Italy

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

4. Department of Earth Sciences, Thomas Young Center, University College London, 5 Gower Place, WC1E 6BS London, United Kingdom

5. London Centre for Nanotechnology, Thomas Young Centre, University College London, 17-19 Gordon Street, WC1H 0AH London, United Kingdom

6. Dipartimento di Fisica Ettore Pancini, Università di Napoli Federico II, Monte S. Angelo, 80126 Napoli, Italy

Funder

Ministero dell'Istruzione, dell'Universit?? e della Ricerca

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

Reference48 articles.

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