Member Quantum Chemistry is Great Fun!

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We enjoy exploring complex systems using theoretical chemistry!

Quantum Chemistry is Great Fun!

Find out our research themes here!

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.

25th Jul 2016
notker

Notker Rösch, August 10, 2016

Theoretical Chemistry Colloquium August 10, 2016 (Wed), 10:00-11:30 Noyori Research Center for Materials Science (RCMS) 2nd floor lecture room Modeling chemical transformations at supported metal clusters Professor Dr. Dr. h.c....

25th Jul 2016
Slide1

Taku Onishi, July 29, 2016

Theoretical Chemistry Colloquium July 29, 2016 (Fri), 16:00- ITbM 3rd floor meeting room Quantum Chemical Calculation for Proton Conductors Assistant Professor Taku Onishi Department of Chemistry for Materials Graduate School...

07th Jun 2016
poster-udo

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
Slide1

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...

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