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Methodological Aspects of the Solvation Models Based on Continuous Solvent Distributions

Jacopo Tomasi ; Dipartimcnto di Chimica c Chimica Industrialc, Via Risorgimento 35, 1-56126 Pisa, Italy
Rosanna Bonaccorsi ; Istituto di Chimica Quantistica cd Encrgetica Molecolare CNR, Via Risorgimento 35, 1-56126 Pisa, Italy

Puni tekst: engleski, pdf (9 MB) str. 29-54 preuzimanja: 145* citiraj
APA 6th Edition
Tomasi, J. i Bonaccorsi, R. (1992). Methodological Aspects of the Solvation Models Based on Continuous Solvent Distributions. Croatica Chemica Acta, 65 (1), 29-54. Preuzeto s https://hrcak.srce.hr/137255
MLA 8th Edition
Tomasi, Jacopo i Rosanna Bonaccorsi. "Methodological Aspects of the Solvation Models Based on Continuous Solvent Distributions." Croatica Chemica Acta, vol. 65, br. 1, 1992, str. 29-54. https://hrcak.srce.hr/137255. Citirano 03.03.2021.
Chicago 17th Edition
Tomasi, Jacopo i Rosanna Bonaccorsi. "Methodological Aspects of the Solvation Models Based on Continuous Solvent Distributions." Croatica Chemica Acta 65, br. 1 (1992): 29-54. https://hrcak.srce.hr/137255
Harvard
Tomasi, J., i Bonaccorsi, R. (1992). 'Methodological Aspects of the Solvation Models Based on Continuous Solvent Distributions', Croatica Chemica Acta, 65(1), str. 29-54. Preuzeto s: https://hrcak.srce.hr/137255 (Datum pristupa: 03.03.2021.)
Vancouver
Tomasi J, Bonaccorsi R. Methodological Aspects of the Solvation Models Based on Continuous Solvent Distributions. Croatica Chemica Acta [Internet]. 1992 [pristupljeno 03.03.2021.];65(1):29-54. Dostupno na: https://hrcak.srce.hr/137255
IEEE
J. Tomasi i R. Bonaccorsi, "Methodological Aspects of the Solvation Models Based on Continuous Solvent Distributions", Croatica Chemica Acta, vol.65, br. 1, str. 29-54, 1992. [Online]. Dostupno na: https://hrcak.srce.hr/137255. [Citirano: 03.03.2021.]

Sažetak
Some general aspects of the solvation models based on an effective Hamiltonian and a continuous solvent distribution are presented and discussed. The emphasis is placed on the versatility of the approach. The computational procedures may range from very sophisticated quantum-mechanical formulations to simple classical expressions based on the use of rigid atomic charges. The model may be applied to the study of very different phenomena, by introducing minor changes in it The necessity of complementing this approach with others of a different nature, to get an efficient progress in our understanding of the chemical behaviour of systems in solution, is also stressed.
Examples are drawn by applications of our model, but the discussion is valid also for other computational models.

Hrčak ID: 137255

URI
https://hrcak.srce.hr/137255

Posjeta: 242 *