2007 |
5 | EE | Petr Jurecka,
Jirí Cerný,
Pavel Hobza,
Dennis R. Salahub:
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations.
Journal of Computational Chemistry 28(2): 555-569 (2007) |
2004 |
4 | EE | Nohad Gresh,
Sherif A. Kafafi,
Jean-François Truchon,
Dennis R. Salahub:
Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study.
Journal of Computational Chemistry 25(6): 823-834 (2004) |
2003 |
3 | EE | Suzanne W. Sirois,
Emil I. Proynov,
Jean-François Truchon,
C. M. Tsoukas,
Dennis R. Salahub:
A density functional study of the hydrogen-bond network within the HIV-1 protease catalytic site cleft.
Journal of Computational Chemistry 24(9): 1110-1119 (2003) |
1997 |
2 | EE | T. Nguyen Dzung,
Andrew C. Scheiner,
Jan W. Andzelm,
Suzanne W. Sirois,
Dennis R. Salahub,
Arnold T. Hagler:
A density functional study of the glycine molecule: Comparison with post-Hartree-Fock calculations and experiment.
Journal of Computational Chemistry 18(13): 1609-1631 (1997) |
1995 |
1 | EE | Jan W. Andzelm,
T. Nguyen Dzung,
Rolf Eggenberger,
Dennis R. Salahub,
Arnold T. Hagler:
Applications of the Adiabatic Connection Method to Conformational Equilibria and Reactions Involving Formic Acid.
Computers & Chemistry 19(3): 145-154 (1995) |