2002 |
6 | EE | Alexandre Varnek,
Georges Wipff,
Vitaly P. Solov'ev,
A. F. Solotnov:
Assessment of the Macrocyclic Effect for the Complexation of Crown-Ethers with Alkali Cations Using the Substructural Molecular Fragments Method.
Journal of Chemical Information and Computer Sciences 42(4): 812-829 (2002) |
5 | EE | Alain Chaumont,
Georges Wipff:
Macrotricyclic quaternary tetraammonium receptors: Halide anion recognition and interfacial activity at an aqueous interface. A molecular dynamics investigation.
Journal of Computational Chemistry 23(16): 1532-1543 (2002) |
2000 |
4 | EE | Vitaly P. Solov'ev,
Alexandre Varnek,
Georges Wipff:
Modeling of Ion Complexation and Extraction Using Substructural Molecular Fragments.
Journal of Chemical Information and Computer Sciences 40(3): 847-858 (2000) |
1998 |
3 | EE | Alexandre Varnek,
Severine Helissen,
Georges Wipff,
André Collet:
van der Waals host-guest complexes: Can one predict complexation selectivity of neutral guests by a cryptophane? MD-FEP studies in gas phase and chloroform solution.
Journal of Computational Chemistry 19(8): 820-832 (1998) |
1996 |
2 | EE | Alexandre Varnek,
Georges Wipff:
Theoretical calculations of extraction selectivity: Alkali cation complexes of calix[4]-bis-crown6 in pure water, chloroform, and at a water/chloroform interface.
Journal of Computational Chemistry 17(13): 1520-1531 (1996) |
1995 |
1 | | Alexandre Varnek,
Georges Wipff,
A. S. Glebov,
D. Feil:
An Application of the Miertus-Scrocco-Tomasi Solvation Model in Molecular Mechanics and Dynamics Simulations.
Journal of Computational Chemistry 16(1): 1-19 (1995) |