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.

15th Jun 2013

Irle’s Group News

Updated on September 29, 2014 News We welcome Ms. Raashidah Tan from the Nagoya University G30 program in our group. (2014.9.29.) We welcome Mr. Ruangchai Tarsang from Ubon Ratchathani University...

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
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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...

30th Jan 2015

Daniel M. Packwood, February 9, 2015

Theoretical Chemistry Colloquium February 9, 2015 (Mon), 16:00-17:00 RCMS, 2nd floor, Chemistry Gallery   Equivalence Class Sampling for Molecular Self-Assembly on Surfaces    Prof. Dr. Daniel M. Packwood WPI-Advanced Institute...

11th Dec 2014

Benjamin Hourahine, January 9, 2015

Theoretical Chemistry Colloquium January 9, 2015 (Fri), 13:00-14:00 RCMS, 2nd floor, Chemistry Gallery Density-functional based tight-binding method for exotic systems Lecturer Dr. Benjamin Hourahine Department of Physics University of Strathclyde...

08th Oct 2014

Thomas Niehaus, December 8, 2014

Theoretical Chemistry Colloquium December 8, 2014 (Mon), 16:00-17:00 RCMS, 2nd floor, Chemistry Gallery Range separated functionals in the density functional based tight-binding method: Formalism, implementation and first results Prof. Dr....

08th Oct 2014

Matthew A. Addicoat, October 3, 2014

Theoretical Chemistry Colloquium October 3, 2014 (Fri), 16:00-17:00 RCMS, 2nd floor, Chemistry Gallery AuToGraFS: Automatic Topological Generator for Framework Structures Dr. Matthew A. Addicoat School of Engineering and Science Jacobs...