6533b827fe1ef96bd1286daf
RESEARCH PRODUCT
Exploration of the Potential Energy Landscape of Aniline Using CASSCF and XMCQDPT2 Electronic Structure Calculations
Matthieu Salasubject
Potential energy landscapechemistry.chemical_compoundActive spaceAnilineInitial trainingComputational chemistryChemistryIntrinsic reaction coordinateLibrary scienceElectronic structureEquilibrium geometrydescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-01-01 |