Search results for "Intrinsic reaction coordinate"

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Exploration of the Potential Energy Landscape of Aniline Using CASSCF and XMCQDPT2 Electronic Structure Calculations

2016

In this chapter, the tools introduced in Chap. 2 are applied to the study of the photochemistry of aniline. This work has been initiated during a six-month fellowship in the group of Professor Helen Fielding in the Chemistry Department of University College London, in the framework of the FASTQUAST Initial Training Network.

Potential energy landscapechemistry.chemical_compoundActive spaceAnilineInitial trainingComputational chemistryChemistryIntrinsic reaction coordinateLibrary scienceElectronic structureEquilibrium geometry
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