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!

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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.

24th Jan 2014
Quantum Chemical Simulations Reveal Acetylene-Based Growth Mechanisms in the Chemical Vapor Deposition Synthesis of Carbon Nanotubes

Quantum Chemical Simulations Reveal Acetylene-Based Growth Mechanisms in the Chemical Vapor Deposition Synthesis of Carbon Nanotubes

Ying Wanga ,Xingfa Gao, Hu-Jun Qian, Yasuhito Ohta, Xiaona Wu, Gyula Eres, Keiji Morokuma, Stephan Irle Carbon, Accepted Manuscript DOI: 10.1016/j.carbon.2014.01.020 Available online 24 January 2014 Nonequilibrium quantum chemical molecular...

23rd Jan 2014
Hybridization of a Flexible Cyclooctatetraene Core and Rigid Aceneimide Wings for Multiluminescent Flapping π Systems

Hybridization of a Flexible Cyclooctatetraene Core and Rigid Aceneimide Wings for Multiluminescent Flapping π Systems

Chunxue Yuan, Shohei Saito, Cristopher Camacho, Tim Kowalczyk, Stephan Irle*, Prof. Dr. Shigehiro Yamaguchi* Chem. Eur. J., 2014, 20,1–9 DOI: 10.1002/chem.201303955 Article first published online: 23 JAN 2014 The hybridization of...

02nd Dec 2013
Catalytic covalent organic frameworks via pore surface engineering

Catalytic covalent organic frameworks via pore surface engineering

Hong Xu, Xiong Chen, Jia Gao, Jianbin Lin, Matthew Addicoat, Stephan Irle and Donglin Jiang* Chem. Commun., 2014, 50, 1292-1294 DOI: 10.1039/C3CC48813F Received 19 Nov 2013, Accepted 29 Nov 2013...

13th Nov 2013
Conjugated organic framework with three-dimensionally ordered stable structure and delocalized π clouds

Conjugated organic framework with three-dimensionally ordered stable structure and delocalized π clouds

Jia Guo, Yanhong Xu, Shangbin Jin, Long Chen, Toshihiko Kaji, Yoshihito Honsho, Matthew A. Addicoat, Jangbae Kim, Akinori Saeki, Hyotcherl Ihee, Shu Seki, Stephan Irle, Masahiro Hiramoto, Jia Gao &...