| 1 |
Representation of Ion-Protein Interactions Using the Drude Polarizable Force-Field
Li H, Ngo V, Da Siva MC, Salahub DR, Callahan K, Roux B, Noskov SY
Journal of Physical Chemistry B, 119(29), 9401, 2015 |
| 2 |
Molybdenum Carbide Nanocatalysts at Work in the in Situ Environment: A Density Functional Tight-Binding and Quantum Mechanical/Molecular Mechanical Study
Liu XC, Salahub DR
Journal of the American Chemical Society, 137(12), 4249, 2015 |
| 3 |
Transmission Coefficients for Chemical Reactions with Multiple States: Role of Quantum Decoherence
de la Lande A, Rezac J, Levy B, Sanders BC, Salahub DR
Journal of the American Chemical Society, 133(11), 3883, 2011 |
| 4 |
Structure, Dynamics, and Energetics of Lysobisphosphatidic Acid (LBPA) Isomers
Goursot A, Mineva T, Bissig C, Gruenberg J, Salahub DR
Journal of Physical Chemistry B, 114(47), 15712, 2010 |
| 5 |
Density Functional Theory-Based Conformational Analysis of a Phospholipid Molecule (Dimyristoyl Phosphatidylcholine)
Krishnamurty S, Stefanov M, Mineva T, Begu S, Devoisselle JM, Goursot A, Zhu R, Salahub DR
Journal of Physical Chemistry B, 112(42), 13433, 2008 |
| 6 |
A reparametrization of a meta-GGA exchange-correlation functional with improved descriptions of van der Waals interactions
Zhang Y, Salahub DR
Chemical Physics Letters, 436(4-6), 394, 2007 |
| 7 |
Negative ion photoelectron spectra simulation of V3O from a density functional study
Calaminici P, Koster AM, Salahub DR
Journal of Chemical Physics, 118(11), 4913, 2003 |
| 8 |
NMR shieldings from sum-over-states density-functional-perturbation theory: Further testing of the "Loc.3" approximation
Fadda E, Casida ME, Salahub DR
Journal of Chemical Physics, 118(15), 6758, 2003 |
| 9 |
Kohn-Sham density-functional study of the adsorption of acetylene and vinylidene on iron clusters, Fe-n/Fe-n(+) (n=1-4)
Chretien S, Salahub DR
Journal of Chemical Physics, 119(23), 12279, 2003 |
| 10 |
Kohn-Sham density-functional study of the formation of benzene from acetylene on iron clusters, Fe/Fe-n(+) (n=1-4)
Chretien S, Salahub DR
Journal of Chemical Physics, 119(23), 12291, 2003 |
