Development and Validation of an Integrated Computational Approach for the Study of Ionic Species in Solution by Means of Effective Two-Body Potentials. The Case of Zn2 +, Ni2 +, and Co2 + in Aqueous Solutions-Reference-Cited by-同舟云学术

Development and Validation of an Integrated Computational Approach for the Study of Ionic Species in Solution by Means of Effective Two-Body Potentials. The Case of Zn2 +, Ni2 +, and Co2 + in Aqueous Solutions

Published:2002-02-07 Issue:9 Volume:124 Page:1968-1976
ISSN:0002-7863
Container-title:Journal of the American Chemical Society
language:en
Short-container-title:J. Am. Chem. Soc.

Author:

Chillemi Giovanni¹,D'Angelo Paola¹,Pavel Nicolae Viorel¹,Sanna Nico¹,Barone Vincenzo¹

Affiliation:

1. Contribution from CASPUR, c/o Università di Roma “La Sapienza”, P.le Aldo Moro 5, 00185 ROMA, Italy, and Dipartimento di Chimica, Università di Roma “La Sapienza”, P.le Aldo Moro 5, 00185 ROMA, Italy, and Dipartimento di Chimica, Università di Napoli “Federico II”, Complesso Universitario di Monte S. Angelo, Via Cintia, 80126 NAPOLI, Italy, INFM UdR CM, Dipartimento di Chimica, Universitá di Napoli “Federico II”, Complesso Universitario di Monte S. Angelo Via Cintia, 80126 NAPOLI, Italy

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

Link

https://pubs.acs.org/doi/pdf/10.1021/ja015686p

Reference42 articles.

1. Structure and dynamics of hydrated ions

2. Ion-water interaction potentials derived from free energy perturbation simulations

3. Nonadditivity in an analytical intermolecular potential: The water–water interaction

4. Ab initio effective pair potentials for simulations of the liquid state, based on the polarizable continuum model of the solvent

5. Free energies and structures of hydrated cations, based on effective pair potentials

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