References
- Klamt , A. 2005 . COSMO-RS, from quantum chemistry to fluid phase thermodynamics and drug design , Amsterdam : Elsevier .
- Andzelm , J. , Kölmel , Ch. and Klamt , A . 1995 . Incorporation of solvent effects into density functional calculations of molecular energies and geometries . J. Chem. Phys. , 103 : 9312
- Delley , B. 1990 . An all-electron numerical method for solving the local density functional for polyatomic molecules . J. Chem. Phys. , 92 : 508
- Delley , B. 2000 . From molecules to solids with the DMol3 approach . J. Chem. Phys. , 113 : 7756
- Klamt , A. and Schüürmann , G. 1993 . COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient . J. Chem. Soc. Perkin Trans. , 2 : 799
- Klamt , A. and Jonas , V. 1996 . Treatment of the outlying charge in continuum solvation models . J. Chem. Phys. , 105 : 9972
- Delley , B. 1996 . High order integration schemes on the unit sphere . J. Comput. Chem. , 17 : 1152
- Delley , B. 1996 . Fast calculation of electrostatics in crystals and large molecules . J. Phys. Chem. , 100 : 6107
- B. Delley, R.D. Johnson to be published. HTTP://num.web.psi.ch/reports/2004/CMT/cmt-2004-01.pdf .
- Perdew , J.P. , Burke , K. and Ernzerhof , M. 1996 . Generalized Gradient Approximation Made Simple . Phys. Rev. Lett. , 78 : 3865
- Becke , A.D. 1988 . Density-functional exchange-energy approximation with correct asymptotic behavior . Phys. Rev. A , 38 : 3098
- Wang , Y. and Perdew , J.P. 1991 . Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling . Phys. Rev. B , 44 : 13298
- Perdew , J.P. and Wang , Y. 1992 . Accurate and simple analytic representation of the electron-gas correlation energy . Phys. Rev. B , 44 : 13244
- Frank Eckert private communication.
- Cossi , M. 2004 . Continuum solvation model for infinite periodic systems . Chem. Phys. Lett. , 384 : 179
- de Gennes , P.G. 1985 . Wetting: statics and dynamics . Rev. Mod. Phys. , 57 : 827
- Sklodowska , A. , Wozniak , M. and Matlakowska , R. 1999 . The method of contact angle measurements and estimation of work of adhesion in bioleaching of metals . Biol. Proc. Online , 1 : 114