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Piccini G, Parrinello M. Accurate Quantum Chemical Free Energies at Affordable Cost. J Phys Chem Lett. 2019;10(13):3727-3731doi: 10.1021/acs.jpclett.9b01301.
Piccini, G., & Parrinello, M. (2019). Accurate Quantum Chemical Free Energies at Affordable Cost. The journal of physical chemistry letters, 10(13), 3727-3731. https://doi.org/10.1021/acs.jpclett.9b01301
Piccini, GiovanniMaria, and Parrinello, Michele. "Accurate Quantum Chemical Free Energies at Affordable Cost." The journal of physical chemistry letters vol. 10,13 (2019): 3727-3731. doi: https://doi.org/10.1021/acs.jpclett.9b01301
Piccini G, Parrinello M. Accurate Quantum Chemical Free Energies at Affordable Cost. J Phys Chem Lett. 2019 Jul 05;10(13):3727-3731. doi: 10.1021/acs.jpclett.9b01301. Epub 2019 Jun 21. PMID: 31244270.
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J Phys Chem Lett. 2019 Jul 05;10(13):3727-3731. doi: 10.1021/acs.jpclett.9b01301. Epub 2019 Jun 21.

Accurate Quantum Chemical Free Energies at Affordable Cost.

The journal of physical chemistry letters

GiovanniMaria Piccini, Michele Parrinello

Affiliations

  1. Department of Chemistry and Applied Biosciences , ETH Zurich , c/o USI Campus, Via Giuseppe Buffi 13 , CH-6900 Lugano , Switzerland.
  2. Facoltà di Informatica, Istituto di Scienze Computazionali , Università della SvizzeraItaliana (USI) , Via Giuseppe Buffi 13 , CH-6900 Lugano , Switzerland.
  3. Istituto Italiano di Tecnologia , Via Morego 30 , 16163 Genova , Italy.

PMID: 31244270 DOI: 10.1021/acs.jpclett.9b01301

Abstract

Free energy sampling methods allow studying the full dynamics of activated processes. Unfortunately, the affordable accuracy of the potential describing the energy and forces of the system is usually rather low. Here we introduce a new method that by combining metadynamics and free energy perturbation allows calculating accurate quantum chemical free energies for chemical reactions. To prove the effectiveness of this new approach we study the S

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