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.

29th Apr 2014
Two-Dimentional Tetrathiafulvalene Covalent Organic Frameworks: Towards Latticed Conductive Salts with High Conductivities

Two-Dimentional Tetrathiafulvalene Covalent Organic Frameworks: Towards Latticed Conductive Salts with High Conductivities

S. Jin, T. Sakurai, T. Kowalczyk, S. Dalapati, F. Xu, H. Wei, X. Chen, J. Gao, S. Seki, S. Irle, D. Jiang Chem. Eur. J., Early View (2014). DOI: 10.1002/chem.201402844...

25th Apr 2014
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Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn12 cluster upon super-reduction

Y. Nishimoto, H. Yoshikawa, K.Awaga, M. Lundberg, S. Irle Physica stat. solidi RLL focus issue on “Functional Oxides”, Early View (2014). DOI: 10.1002/pssr.201409094 Received: February 26, 2014, published online: April...

18th Apr 2014
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Theoretical study of cellobiose hydrolisis to glucose in ionic liquids

Y. Nishimura, D. Yokogawa, S. Irle Chemical Physics Letters, Volume 603, p. 7-12. DOI: 10.1016/j.cplett.2014.04.014 Received: February 25, 2014, published online: April 18, 2014. The SN1-type hydrolysis reaction of cellobiose...

25th Mar 2014
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Structure of Tm2 and Tm2C2 Encapsulated in Low-Symmetry C82(Cs(6)) Fullerene Cage by Single Crystal X-ray Diffraction

Y. Sado, S. Aoyagi, N. Izumi, R. Kitaura, T.Kowalczyk, J. Wang, S. Irle, E. Nishibori, K. Sugimoto, H. Shinohara Chem. Phys. Lett. 600, 38-42 (2014) DOI 10.1016/j.cplett.2014.03.047 Received: December 23,...