In this article we propose a mean field theory that permits the calculation of solvent effects in a direct way by combining quantum mechanics and molecular dynamics simulations. Because of the reduced number of necessary quantum calculations, it is possible to get the same level of theory used for m
β¦ LIBER β¦
Solvent effects. 1. The mediation of electrostatic effects by solvents
β Scribed by Wong, Ming Wah; Frisch, Michael J.; Wiberg, Kenneth B.
- Book ID
- 111890695
- Publisher
- American Chemical Society
- Year
- 1991
- Tongue
- English
- Weight
- 931 KB
- Volume
- 113
- Category
- Article
- ISSN
- 0002-7863
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Solvent effects by means of averaged sol
β
SοΏ½nchez, M. L.; MartοΏ½n, M. E.; Aguilar, M. A.; Olivares del Valle, F. J.
π
Article
π
2000
π
John Wiley and Sons
π
English
β 210 KB
π 2 views
Study of solvent effects by means of ave
β
Sanchez, M. L.; Aguilar, M. A.; del Valle, F. J. Olivares
π
Article
π
1997
π
John Wiley and Sons
π
English
β 282 KB
π 2 views
We present the theory and implementation of a new approach for studying solvent effects. The electronic structure of the solute, calculated at the ab initio level, is obtained in the presence of the surrounding medium. We employ a mean field theory in which the solvent response is described by means
Electrostatic solvent effect on the kete
β
X. Assfeld; J.A. Sordo; J. GonzΓ‘lez; M.F. Ruiz-LΓ³pez; T.L. Sordo
π
Article
π
1993
π
Elsevier Science
π
English
β 540 KB
Introduction of solvent effects in the e
β
Rosanna Bonaccorsi; Milan HodoΕ‘Δek; Jacopo Tomasi
π
Article
π
1988
π
Elsevier Science
π
English
β 920 KB
The development of quantum mechanical so
The development of quantum mechanical solvent effect models. Macroscopic electrostatic contributions
β
McCreery, James H.; Christoffersen, Ralph E.; Hall, George G.
π
Article
π
1976
π
American Chemical Society
π
English
β 811 KB
Electrostatic solvent effects on the con
β
Cenk SelΓ§uki; Viktorya Aviyente
π
Article
π
2001
π
Springer-Verlag
π
English
β 257 KB