Niels Engholm Henriksen
Associate Professor
Department of Chemistry
Kemi: Faculty
Building 206 Room 207
2800 Lyngby
dk
Physical chemistry at the atomic level Theoretical chemistry Development of theoretical models
My research concerns the theoretical (quantum mechanical) description of molecules; the goal is to predict and explain experimental observations in chemistry. We focus, in particular, on the femtosecond dynamics of molecules in space and time. This includes new methods for predicting, detecting ("filming"), and controlling ("instructing") the course of chemical reactions on atomic length and time scales. Thus, we deal with the microscopic foundation of chemical kinetics with applications across chemistry. The methods span analytical and computational results based on quantum, semi-classical, and statistical mechanics. Based on potential energy surfaces obtained from quantum-chemical calculations, the dynamics are described by the time-dependent Schrödinger equation. Beyond traditional temperature control, interaction with ultrashort laser pulses is studied with the aim of controlling the making and breaking of chemical bonds. This research makes extensive use of high-performance computing. Projects are frequently carried out in collaboration with experimental groups.