Pablo Jaque
Pontifical Catholic University of Chile
33 Papers
184 Citations
Pablo Jaque is an academic researcher from Pontifical Catholic University of Chile. The author has contributed to research in topics: Chemistry & Polarizability. The author has an hindex of 20, co-authored 28 publications. Previous affiliations of Pablo Jaque include Vrije Universiteit Brussel & Andrés Bello National University.
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Papers
The reaction force: Three key points along an intrinsic reaction coordinate
Peter Politzer,Alejandro Toro-Labbé,Soledad Gutiérrez-Oliva,Bárbara Herrera,Pablo Jaque,Monica C. Concha,Jane S. Murray +6 more
TL;DR: In this paper, the reaction force is defined as three key points along an intrinsic reaction coordinate: the force minimum, zero and maximum, and the resulting four zones are interpreted as involving preparation of reactants in the first, transition to products in the second and third, and relaxation in the fourth.
Validity of the minimum polarizability principle in molecular vibrations and internal rotations: An ab initio SCF study
TL;DR: In this article, the Pople 6-311G* basis set was used to measure the hardness and polarizability of a molecule around its equilibrium geometry, and it was shown that any nontotally symmetric distortion in bond length or bond angle along the vibrational symmetry coordinates decreases the equilibrium hardness value.
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Reaction force analysis of the effect of Mg(II) on the 1,3 intramolecular hydrogen transfer in thymine.
TL;DR: Results show that the presence of Mg(II) monocoordinated to thymine activates the hydrogenic motion by inducing structural and electronic changes in the molecular backbone.
99
Theoretical study of the regioselectivity of [2 + 2] photocycloaddition reactions of acrolein with olefins.
TL;DR: The regioselectivity of the [2 + 2] photocycloaddition reaction between triplet pi pi(*) acrolein and substituted olefins in their ground states was studied using the reaction force concept and reactivity indices from conceptual spin-polarized density functional theory.
47
Traditional and ion-pair halogen-bonded complexes between chlorine and bromine derivatives and a nitrogen-heterocyclic carbene
TL;DR: Two types of A-X:MeIC complexes, called here type-I and -II, were found and characterized and show the traditional behavior of systems containing halogen-bonding interactions.
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