Member Quantum Chemistry is Great Fun!

Member

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.

04th Oct 2013
Growth of carbon nanotubes via twisted graphene nanoribbons

Growth of carbon nanotubes via twisted graphene nanoribbons

Hong En Lim, Yasumitsu Miyata, Ryo Kitaura, Yoshifumi Nishimura, Yoshio Nishimoto, Stephan Irle, Jamie H. Warner, Hiromichi Kataura, Hisanori Shinohara Nat. Commun. 4, 2548/1-7 (2013). DOI:10.1038/ncomms3548 Received: May 1, 2013,...

23rd Sep 2013
Large Pore Donor–Acceptor Covalent Organic Frameworks

Large Pore Donor–Acceptor Covalent Organic Frameworks

Shangbin Jin, Ko Furukawa, Matthew Addicoat, Long Chen, Seiya Takahashi, Stephan Irle, Toshikazu Nakamura and Donglin Jiang Chem. Sci., 2013, 4, 4505-4511 DOI: 10.1039/C3SC52034J Received 20 Jul 2013, Accepted 23...

04th Sep 2013
Temperature Dependence of Catalyst-Free Chirality-Controlled Single-Walled Carbon Nanotube Growth from Organic Templates

Temperature Dependence of Catalyst-Free Chirality-Controlled Single-Walled Carbon Nanotube Growth from Organic Templates

Hai-Bei Li , Alister James Page , Stephan Irle , and Keiji Morokuma J. Phys. Chem. Lett., Just Accepted Manuscript DOI: 10.1021/jz4015647 Publication Date (Web): September 4, 2013 Temperature dependence...

26th Aug 2013
Stochastic structure determination for conformationally flexible heterogenous molecular clusters. Application to ionic liquids

Stochastic structure determination for conformationally flexible heterogenous molecular clusters. Application to ionic liquids

Matthew A. Addicoat, Syou Fukuoka, Alister J. Page, Stephan Irle Journal of Computational Chemistry DOI: 10.1002/jcc.23420 Publication Date: August 26, 2013 We present a novel method that enables accurate and...