Member Quantum Chemistry is Great Fun!

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We enjoy exploring complex systems using theoretical chemistry!

Quantum Chemistry is Great Fun!

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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.

11th Nov 2013
Nonequilibrium quantum chemical molecular dynamics simulations of C60 to SiC heterofullerene conversion

Nonequilibrium quantum chemical molecular dynamics simulations of C60 to SiC heterofullerene conversion

Chatchawal Wongchoosuk, Ying Wang, Teerakiat Kerdcharoen, Stephan Irle Carbon, 2014, 68, 285–295 DOI: 10.1016/j.carbon.2013.11.003 Received 24 July 2013 Accepted 1 November 2013 Available online 11 November 2013 Nonequilibrium high-temperature quantum...

05th Nov 2013
Constraint-induced structural deformation of planarized triphenylboranes in the excited state

Constraint-induced structural deformation of planarized triphenylboranes in the excited state

Tomokatsu Kushida, Cristopher Camacho, Ayumi Shuto, Stephan Irle,* Masayasu Muramatsu, Tetsuro Katayama,d Syoji Ito, Yutaka Nagasawa, Hiroshi Miyasaka,* Eri Sakuda, Noboru Kitamura, Zhiguo Zhou, Atsushi Wakamiyaf and Shigehiro Yamaguchi* Chem....

16th Oct 2013
Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations

Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations

Ying Wang, Alister J. Page, Hai-Bei Li, Hu-Jun Qian, Meng-gai Jiao, Zhi-Jian Wu, Keiji Morokuma* and Stephan Irle* Nanoscale, 2014, 6, 140-144 DOI: 10.1039/C3NR04694J Received 03 Sep 2013, Accepted 13...

04th Oct 2013
Atom-by-atom simulations of graphene growth by decomposition of SiC (0001): Impact of the substrate steps

Atom-by-atom simulations of graphene growth by decomposition of SiC (0001): Impact of the substrate steps

Masato Morita, Wataru Norimatsu,* Hu-Jun Qian, Stephan Irle, Michiko Kusunoki Appl. Phys. Lett. 103, 141602/1-4 (2013). DOI: 10.1063/1.4824425 Received: June 29, 2013, published online: October 4, 2013. The atomic-scale carbon...