| 1 |
Study of Interaction Energies between the PAMAM Dendrimer and Nonsteroidal Anti-Inflammatory Drug Using a Distributed Computational Strategy and Experimental Analysis by ESI-MS/MS
Avila-Salas F, Sandoval C, Caballero J, Guinez-Molinos S, Santos LS, Cachau RE, Gonzalez-Nilo FD
Journal of Physical Chemistry B, 116(7), 2031, 2012 |
| 2 |
Quantum chemical modeling of reaction mechanism for 2-oxoglutarate dependent enzymes: Effect of substitution of iron by nickel and cobalt
Topol IA, Nemukhin AV, Salnikow K, Cachau RE, Abashkin YG, Kasprzak KS, Burt SK
Journal of Physical Chemistry A, 110(12), 4223, 2006 |
| 3 |
A new perspective in the Lewis acid catalyzed ring opening of epoxides. Theoretical study of some complexes of methanol, acetic acid, dimethyl ether, diethyl ether, and ethylene oxide with boron trifluoride
Saenz P, Cachau RE, Seoane G, Kieninger M, Ventura ON
Journal of Physical Chemistry A, 110(41), 11734, 2006 |
| 4 |
Molecular structure and internal rotation in 2,3,5,6-tetrafluoroanisole as studied by gas-phase electron diffraction and quantum chemical calculations
Belyakov AV, Kieninger M, Cachau RE, Ventura ON, Oberhammer H
Journal of Physical Chemistry A, 109(2), 394, 2005 |
| 5 |
Complete basis set and density functional determination of the enthalpy of formation of the controversial HO3 radical. A discrepancy between theory and experiment (vol 365, pg 440, 2002)
Denis PA, Kieninger M, Ventura ON, Cachau RE, Diercksen GHF
Chemical Physics Letters, 377(3-4), 483, 2003 |
| 6 |
Density functional computational thermochemistry: solving the discrepancy between MO and DFT calculations on the enthalpy of formation of sulfine, CH2=S=O
Ventura ON, Kieninger M, Denis PA, Cachau RE
Chemical Physics Letters, 355(3-4), 207, 2002 |
| 7 |
Complete basis set and density functional determination of the enthalpy of formation of the controversial HO3 radical: a discrepancy between theory and experiment
Denis PA, Kieninger M, Ventura ON, Cachau RE, Diercksen GHF
Chemical Physics Letters, 365(5-6), 440, 2002 |
| 8 |
Density functional computational thermochemistry: Isomerization of sulfine and its enthalpy of formation
Ventura ON, Kieninger M, Denis PA, Cachau RE
Journal of Physical Chemistry A, 105(43), 9912, 2001 |
| 9 |
Structural complexity of hydrogen-bonded networks
Arteca GA, Cachau RE, Valuri K
Chemical Physics Letters, 319(5-6), 719, 2000 |
| 10 |
Density functional computational thermochemistry: determination of the enthalpy of formation of sulfine, CH2=S=O, at room temperature
Ventura ON, Kieninger M, Cachau RE, Suhai S
Chemical Physics Letters, 329(1-2), 145, 2000 |
