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.

17th Jun 2014
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Elucidating the structural basis of diphenyl ether derivatives as highly potent enoyl-ACP reductase inhibitors through molecular dynamics simulations and 3D-QSAR study

Pharit Kamsri, Auradee Punkvang, Patchareenart Saparpakorn, Supa Hannongbua, Stephan Irle, Pornpan Pungpo J. Mol. Model., accepted (May 21, 2014). DOI: 10.1007/s00894-014-2319-0 Online date: June 2014 Diphenyl ether derivatives are good...

16th Jun 2014
A Strap Strategy for Construction of an Excited-State Intramolecular Proton Transfer (ESIPT) System with Dual Fluorescence

A Strap Strategy for Construction of an Excited-State Intramolecular Proton Transfer (ESIPT) System with Dual Fluorescence

N. Suzuki, A Fukazawa, K. Nagura, S.Saito, H. Kitor-Nishioka, D. Yokogawa, S.Irle, S. Yamaguchi Angew. Chem. 2014, 126, 1 – 6 DOI: 10.1002/ange.201404867 Article first published online: 16 JUN 2014...

02nd Jun 2014
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Super-Reduced Polyoxometalates: Excellent Molecular Cluster Battery Components and Semipermeable Molecular Capacitors

Yoshio Nishimoto, Daisuke Yokogawa, Hirofumi Yoshikawa, Kunio Awaga, and Stephan Irle J. Am. Chem. Soc., Article ASAP DOI: 10.1021/ja5032369 Publication Date (Web): June 2, 2014 Theoretical investigations are presented on...

16th May 2014
Graphene Nucleation on a Surface-Molten Copper Catalyst: Quantum Chemical Molecular Dynamics Simulations

Graphene Nucleation on a Surface-Molten Copper Catalyst: Quantum Chemical Molecular Dynamics Simulations

Hai-Bei Li , Alister Page , Christian Hettich , Balint Aradi , Christoph Köhler , Thomas Frauenheim , Stephan Irle and Keiji Morokuma Chem. Sci.,2014, Accepted Manuscript DOI: 10.1039/C4SC00491D Received...

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