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Formulation of the reaction coordinate
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This article is published in The Journal of Physical Chemistry.The article was published on 1970-11-01. It has received 2885 citations till now. The article focuses on the topics: Reaction coordinate.read more
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A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
TL;DR: In this paper, a combined quantum mechanical and molecular mechanical potential has been developed for the study of reactions in condensed phases, where semi-empirical methods of the MNDO and AM1 type are used, while the molecular mechanics part is treated with the CHARMM force field.
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Role of Frontier Orbitals in Chemical Reactions
TL;DR: It can be said to be the concept by Lewis of the sharing of electrons that has given a firm basis to the electronic theory, and the electron density was a concept easily acceptable even to empirical chemists as having a tolerably realistic meaning.
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Understanding the reactivity of captodative ethylenes in polar cycloaddition reactions. A theoretical study.
TL;DR: While the electrophilicity of the molecules accounts for the reactivity toward nucleophiles, it is shown that a simple index chosen for the nucleophilicity, Nu, based on the HOMO energy is useful explaining the reactsivity of these CD ethylenes toward electrophiles.
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Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics
TL;DR: The ab initio multiple spawning (AIMS) method is a time-dependent formulation of quantum chemistry, whereby the nuclear dynamics and electronic structure problems are solved simultaneously as mentioned in this paper. But it does not consider the nonadiabatic effects which are crucial in modeling dynamics on multiple electronic states.
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The activation strain model of chemical reactivity
TL;DR: An account of the activation strain model of chemical reactivity and its recent applications is provided to arrive at a qualitative understanding of the trends in activation barriers and transition-state geometries in terms of the reactants' properties.
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