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Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method
TLDR
An efficient version of the polarizable continuum model for solvation has been implemented in the Gaussian density-functional-based code called deMon. Expand
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LANL2DZ basis sets recontracted in the framework of density functional theory.
In this paper we report recontracted LANL2DZ basis sets for first-row transition metals. The valence-electron shell basis functions were recontracted using the PWP86 generalized gradientExpand
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Graphical Interactive Strategy for the Analysis of NMR Spectra in Liquid Crystalline Phases
TLDR
Spectral analysis of lH NMR spectra of molecules dissolved in liquid crystalline phases to obtain spectral parameters (chemical shifts, Jv indirect and Di, direct couplings) is usually a difficult and time-consuming task due to the peculiar characteristic of this kind of spectra. Expand
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Mechanistic investigation of the hydrogenation of O(2) by a transfer hydrogenation catalyst.
The mechanistic details of the hydrogenation of molecular oxygen by the 18e amino-hydride Cp*IrH(TsDPEN) (1H(H)) complex to give Cp*Ir(TsDPEN-H) (1) and 1 equiv of H(2)O were investigated by means ofExpand
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Methane activation by chromium oxide cations in the gas phase: A theoretical study
TLDR
Density Functional Theory, in its B3LYP formulation, was used to explore quantitative details of the potential energy hypersurfaces for the CH bond activation reaction of methane by chromium dioxide cation. Expand
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Mechanistic aspects of the reaction of Th+ and Th2+ with water in the gas phase.
Density functional theory calculations were performed to study the gas-phase reaction of Th(+) and Th(2+) with water. An in-depth analysis of the reaction pathways leading to different reactionExpand
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About the Mulliken electronegativity in DFT
In the framework of density functional theory, a new formulation of electronegativity that recovers the Mulliken definition is proposed and its reliability is checked by computing electronegativityExpand
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How can uranium ions (U+, U2+) activate the O-H bond of water in the gas phase?
Theoretical and experimental investigations of transition metal cations in the gas phase have attracted considerable attention, focusing mainly on the fundamental understanding of activation ofExpand
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Investigation of the host-guest complexation between 4-sulfocalix[4]arene and nedaplatin for potential use in drug delivery.
Abstract Macromolecules including macrocyclic species have been reported to have the potential to encapsulate biologically active compounds such as drugs through host-guest complexation to increaseExpand
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Interaction of CO with PdAu(111) and PdAu(100) Bimetallic Surfaces : A Theoretical Cluster Model Study
Structural parameters, binding energies, and bonding mechanism of CO molecules on PdAu(111) and PdAu(100) surface alloys have been investigated at the density functional level by employing a clusterExpand
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