We are very active and enjoy science and life.

Welcome to our home page!

Our group applies and develops quantum chemical methods for the study of complex systems. We have pioneered quantum chemical molecular dynamics (QM/MD) simulations of dynamic self-assembly processes far from equilibrium: In particular hot carbon near the melting point can exhibit complex behavior due to its versatility in bond formation, leading to the formation of a large variety of structures including fullerenes, nanotubes, graphenes, and hybrids.

In recent years, we extended our research areas to systems in electronically excited states, solution chemistry and biochemistry. Because these systems contain many atoms and a variety of bond types, such as covalent bonds, hydrogen bonds, and salt bridges, it is important to consider a large number of intermediates that are only a few kcal/mol apart from each other.  To compute physical properties in these systems accurately, we have to consider all of these intermediates. We employ molecular dynamics, integral equation theories, and related methods for the investigating these difficult but interesting fields. Our approaches will play a key role not only for theoretical molecular science, but also in experimental studies, such as the design of novel drugs and bioimaging molecules.

On this site you are able to learn about us, our research, conference presentations, and group activities.

07th Jun 2016

Udo Schnupf, June 10, 2016

  Theoretical Chemistry Colloquium June 10, 2016 (Fri), 16:00- ITbM 1st floor meeting room Water Structuring Above Planar Hydrophobic Surfaces Assistant Prof. Udo Schnupf Department of Chemistry & Biochemistry Bradley...

11th May 2015

Andreas Heyden, May 12, 2015

Theoretical Chemistry Colloquium May 12, 2015 (Thu), 16:00-17:00 Noyori Materials Science Laboratory, 2nd floor, Chemistry Gallery   Understanding and Designing Heterogeneous Catalysts from First Principles   Prof. Dr. Andreas Heyden...

22nd Apr 2015
poster-jbbrown2015 (2).pptx

J.B. Brown, May 14, 2015

Small molecule discovery Colloquium May 14, 2015 (Thu), 15:00-16:00 Noyori Materials Science Laboratory, 2nd floor, Chemistry Gallery   Protochemometric virtual screening: a launchpad to small molecule discovery and design   ...

05th Feb 2015

Tatiana Domracheva, February 17, 2015

Theoretical Chemistry Colloquium February 17, 2015 (Tue), 16:00-17:00 RCMS, 2nd floor, Chemistry Gallery   Computational studies of photosensitive flavoproteins: from spectroscpopy to understanding functional mechanisms   Dr. Tatiana Domracheva Group Leader Computational...