CCCC > Archive > Keywords > Molecular modeling
- ISSN 0010-0765 printed
- ISSN 1212-6950 electronic
Molecular modeling
- Ricardo Ugarte, Guillermo Salgado* and Luis Basáez
A theoretical study of the nitration of eugenol with the nitronium ion
2011, Vol. 76, Issue 12, pp. 1529–1548
[Abstract]
- Katherine R. S. Shaul, Andrew J. Schultz and David A. Kofke*
The effect of truncation and shift on virial coefficients of Lennard–Jones potentials
2010, Vol. 75, Issue 4, pp. 447–462
[Abstract]
- Stanislav Kozmon and Igor Tvaroška*
DFT Study on 3-Substituted Tetrahydropyran-2-yl Radicals
2006, Vol. 71, Issue 10, pp. 1453–1469
[Abstract]
- Nalan Terzioglu* and Hans-Dieter Höltje
Receptor-Based 3D QSAR Analysis of Serotonin 5-HT1D Receptor Agonists
2005, Vol. 70, Issue 9, pp. 1482–1492
[Abstract]
- Petr Bouř
Convergence Properties of the Normal Mode Optimization and Its Combination with Molecular Geometry Constraints
2005, Vol. 70, Issue 9, pp. 1315–1340
[Abstract]
- Alessandro Casnati*, Francesca Bonetti, Francesco Sansone, Franco Ugozzoli and Rocco Ungaro*
Experimental and Theoretical Evidence of the Bidentate Binding Mode of Dichloroacetamido Groups at the Upper Rim of Calix[4]arene Hydrogen-Bonding Anion Receptors
2004, Vol. 69, Issue 5, pp. 1063–1079
[Abstract]
- Petr Kulhánek, Milan Potáček and Jaroslav Koča*
Quantum-Chemical Insight Into Mechanism of Combined Intra-Intermolecular Cycloaddition
2004, Vol. 69, Issue 1, pp. 231–241
[Abstract]
- George R. Famini, Dalia Benyamin, Christina Kim, Rattiporn Veerawat and Leland Y. Wilson*
Computational Parameters in Correlation Analysis: Gas-Water Distribution Coefficient
1999, Vol. 64, Issue 11, pp. 1727–1747
[Abstract]
