Carolina Oliva

New analytical (2A′,4A′) surfaces and theoretical rate constants for the N(4S)+O2 reaction

R. Sayós, Carolina Oliva, Miguel González · The Journal of Chemical Physics · 2002 · 62 citations · Full text

Engineering, New Analytical Pess, Theoretical Inorganic Chemistry +21

Comparison of Different Quantum Mechanical/Molecular Mechanics Boundary Treatments in the Reaction of the Hepatitis C Virus NS3 Protease with the NS5A/5B Substrate

Alejandro Rodríguez-Vázquez, Carolina Oliva, Miguel González et al. · The Journal of Physical Chemistry B · 2007 · 36 citations

Viral Replication, Engineering, Molecular Biology +17

A density functional theory study of HCN hydrogenation to methylamine on Ni(111)

Carolina Oliva, C VANDENBERG, J. W. Niemantsverdriet et al. · Journal of Catalysis · 2006 · 33 citations

Chemical Engineering, Hcn Hydrogenation, Engineering +9

A theoretical approach to the O(1D)+H2O(X  1A1) reaction: <i>Ab initio</i> potential energy surface and quasiclassical trajectory dynamics study

R. Sayós, Carolina Oliva, Miguel González · The Journal of Chemical Physics · 2000 · 30 citations · Full text

Engineering, Computational Chemistry, Chemistry +20

Quantum dynamics of the N(4S)+O2 reaction on the X 2A′ and a 4A′ surfaces: Reaction probabilities, cross sections, rate constants, and product distributions

Paolo Defazio, Carlo Petrongolo, Carolina Oliva et al. · The Journal of Chemical Physics · 2002 · 28 citations · Full text

Engineering, Computational Chemistry, Chemistry +17