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Lecture Thomas la Cour Jansen

Roster

WhenWhere
01 July 2009 FWN-Building 5114.0004, Nijenborgh 4, 9747 AG, Groningen
Speaker: Dr. Thomas la Cour Jansen
Affiliation: THCON, RUG
Title: State-of-the-art simulations of two-dimensional infrared spectra
Date: Wed Jul 1, 2009
Start: 13.30
Location: FWN-Building 5114.0004
Host: J. Knoester
Telephone: +31 50 363 4369

Abstract

Two-dimensional infrared spectroscopy (2DIR) is an ultrafast correlation spectroscopy that enables the observation of dynamics on the femto- and pico-second timescales. The technique has been applied to numerous complex systems, such as, proteins, DNA, liquid water, and inorganic metal ligand compounds. The spectra are often congested and hard to interpret. This calls for theoretical methods to aid. I will present the Numerical Integration of the Schrödinger Equation (NISE) method, which allows us to account for effects like population transfer, non-Gaussian fluctuations, chemical exchange, and non-Condon effects. I will show a few examples of simulated spectra and discuss some of the questions one can answer with 2DIR. Finally, I will discuss the remaining shortcomings of the present simulation methods and the prospects to overcome these.

Last modified:22 October 2012 2.31 p.m.