| 1 |
Searching for conical intersections of potential energy surfaces with the ONIOM method: Application to previtamin D
Bearpark MJ, Larkin SM, Vreven T
Journal of Physical Chemistry A, 112(31), 7286, 2008 |
| 2 |
Is the protein surrounding the active site critical for hydrogen peroxide reduction by selenoprotein glutathione peroxidase? An ONIOM study
Prabhakar R, Vreven T, Frisch MJ, Morokuma K, Musaev DG
Journal of Physical Chemistry B, 110(27), 13608, 2006 |
| 3 |
Computational investigation of irreversible inactivation of the zinc-dependent protease carboxypeptidase A
Cross JB, Vreven T, Meroueh SO, Mobashery S, Schlegel HB
Journal of Physical Chemistry B, 109(10), 4761, 2005 |
| 4 |
Hybrid ab-initio/empirical molecular dynamics: Combining the ONIOM scheme with the atom-centered density matrix propagation (ADMP) approach
Rega N, Iyengar SS, Voth GA, Schlegel HB, Vreven T, Frisch MJ
Journal of Physical Chemistry B, 108(13), 4210, 2004 |
| 5 |
Combining microsolvation and polarizable continuum studies: New insights in the rotation mechanism of amides in water
da Silva CO, Mennucci B, Vreven T
Journal of Physical Chemistry A, 107(34), 6630, 2003 |
| 6 |
Prediction of the dissociation energy of hexaphenylethane using the ONIOM(MO : MO : MO) method
Vreven T, Morokuma K
Journal of Physical Chemistry A, 106(25), 6167, 2002 |
| 7 |
Effects of the protein environment on the structure and energetics of active sites of metalloenzymes. ONIOM study of methane monooxygenase and ribonucleotide reductase
Torrent M, Vreven T, Musaev DG, Morokuma K, Farkas O, Schlegel HB
Journal of the American Chemical Society, 124(2), 192, 2002 |
| 8 |
The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution
Vreven T, Mennucci B, da Silva CO, Morokuma K, Tomasi J
Journal of Chemical Physics, 115(1), 62, 2001 |
| 9 |
The ONIOM (our own N-layered integrated molecular orbital plus molecular mechanics) method for the first singlet excited (S-1) state photoisomerization path of a retinal protonated Schiff base
Vreven T, Morokuma K
Journal of Chemical Physics, 113(8), 2969, 2000 |
| 10 |
Ultrafast radiationless deactivation of organic dyes: Evidence for a two-state two-mode pathway in polymethine cyanines
Sanchez-Galvez A, Hunt P, Robb MA, Olivucci M, Vreven T, Schlegel HB
Journal of the American Chemical Society, 122(12), 2911, 2000 |
