During his PhD studies, Nicolai Machholdt Høyer has researched the simulation of molecular movement at the quantum level. Such quantum simulations of molecules are key to understanding the fundamental mechanics which determine the motion of the atomic nuclei in chemical processes. Nicolai Machholdt Høyer has developed a new approach for carrying out quantum simulations of molecules in a black box manner, where the so-called potential energy surface is determined according to the need of the simulation.

This new research makes quantum simulations of molecules more accessible and paves the way for the accurate description of the mechanisms in molecular reactions.

The PhD study was completed at Department of Chemistry, Faculty of Natural Sciences, Aarhus University.

This summary was prepared by the PhD student.

Time: Wednesday, 30th October 2024 at 14:00
Place: Building 1510, room 213, Lecture Theatre Aud-I, Department of Chemistry, Aarhus University, Langelandsgade 140 Aarhus C
Title of PhD thesis: Quantum Dynamics of Molecules Through Quasi-Direct Methods
Contact information: Nicolai Machholdt Høyer, e-mail: hoyer@chem.au.dk
Members of the assessment committee:
Professor Jacob Kongsted, SDU, Kemi og Farmaci, Denmark
Professor Scott Haberschon, Department of Chemistry, The University of Warwick, England
Professor Henrik Stapelfeldt (chair), Department of Chemistry, Aarhus University, Denmark
Main supervisor:
Professor Ove Christiansen, Department of Chemistry, Aarhus University, Denmark
Language: The PhD dissertation will be defended in English

The defence is public.
The PhD thesis is available for reading at the Graduate School of Natural Sciences/GSNS, Ny Munkegade 120, building 1521, 8000 Aarhus C