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.

13th Aug 2013
Photochemical Double 5-exo Cyclization of Alkenyl-Substituted Dithienylacetylenes: Efficient Synthesis of Diarylated Dithienofulvalenes

Photochemical Double 5-exo Cyclization of Alkenyl-Substituted Dithienylacetylenes: Efficient Synthesis of Diarylated Dithienofulvalenes

Dr. Aiko Fukazawa, Takashi Karasawa, Dr. Hongyu Zhang, Kazumitsu Minemura, Dr. Cristopher Camacho, Dr. Jian Wang, Prof. Dr. Stephan Irle, Prof. Dr. Shigehiro Yamaguchi Angewandte Chemie International Edition Article first...

27th Jul 2013
Stochastic Search of Molecular Cluster Interaction Energy Surfaces with Coupled Cluster Quality Prediction. The Phenylacetylene Dimer

Stochastic Search of Molecular Cluster Interaction Energy Surfaces with Coupled Cluster Quality Prediction. The Phenylacetylene Dimer

Matthew A. Addicoat, Yoshifumi Nishimura, Takeshi Sato, Takao Tsuneda, and Stephan Irle J. Chem. Theory Comput., Article ASAP DOI: 10.1021/ct4003515 Publication Date (Web): July 10, 2013 We report a stochastic...

22nd Jun 2013
Revealing the Dual Role of Hydrogen for Growth Inhibition and Defect Healing in Polycyclic Aromatic Hydrocarbon Formation: QM/MD Simulations

Revealing the Dual Role of Hydrogen for Growth Inhibition and Defect Healing in Polycyclic Aromatic Hydrocarbon Formation: QM/MD Simulations

Hai-Bei Li, Alister J. Page, Stephan Irle, and Keiji Morokuma J. Phys. Chem. Lett., 2013, 4, pp 2323–2327 DOI: 10.1021/jz400925f   Quantum mechanical molecular dynamics simulations are employed to reveal...

19th Jun 2013
Nucleation of Graphene Precursors on Transition Metal Surfaces: Insights from Theoretical Simulations

Nucleation of Graphene Precursors on Transition Metal Surfaces: Insights from Theoretical Simulations

A. J. Page, Y. Wang, H.-B. Li, S. Irle, K. Morokuma J. Phys. Chem. C, Article ASAP DOI: 10.1021/jp404326d We present quantum chemical simulations demonstrating graphene precursor formation on bcc...