Ryoichi Fukuda

Profile

Assistant Professor,
Institute for Molecular Science,
Research Center for Computational Science,

Office

Research Center for Computational Science (Room 220)
38 Nishigo-Naka, Myodaiji, Okazaki 444-8585, Japan
TEL: +81-564-55-7705

Curriculum vitae

Born May 27, 1972 in Saitama prefecture, Japan
Ph.D. at Kyoto University, Graduate School of Engineering (2003)
21 COE research fellow at Kyoto University (2003-2007)
Part-time lecturer at Nara University of Education (2005-2006)
Research leader at Quantum Chemistry Research Institute (QCRI) (2007-2009 Apr)
Assistant Professor at Institute for Molecular Science (2009 May- )

Research interest

Relativistic Quantum Chemistry -- consistent theory for all the elements in the periodic table

Chemistry deals with various combinations of more-than-one-hundred elements in the Periodic Table. We intend to find out the general laws of nature from such an infinite combination. Quantum chemistry has been playing a great role for a long time and it would play the leading role in science because it has been founded on the rigid physical principle.

I am interested in the chemistry of using various kinds of elements. The first purpose of my research is to construct the quantum chemistry which can deal with any kinds of elements in the periodic table with the same accuracy on a same footing. The theory for my purpose has to be constructed on the relativistic theory and it would consider electron correlation effect consistently.

Quantum Chemistry in various electronic states

Molecules take various electronic states and a molecule in different electronic states usually shows quite different properties. If we can accurately predict molecular properties in various electronic states, new possibilities will be opened up in chemistry, physics and divers fields of science by using appropriate states.

I have been developing the SAC-CI method which is an accurate theory applicable to various electronic states. Excited state chemistry receives much attention for an efficient use of light: use of solar energy, photocatalyst, etc. I am studying such chemistry including excited state by using quantum chemical methodology.

Ionized states of transition metal compounds

The ionization states of transition metal compounds are studied by computational and theoretical methods. The ionized states of molecules are widely studied also by various experimental techniques to understand the molecular and electronic structures because they involve variable information about understanding and predicting molecular properties, reactivity, and so on. Our studies provide reliable assignment of experimental spectra and analyze them in detail.

The left figure shows the ionization spectra of η5-cyclopentadienyl cobalt dicarbonyl, which is known as a half-sandwich compound. Our theoretical calculation well reproduced the experimental findings; the theoretical results also have further information about the molecule that cannot be analyzed by experiments.

The relativistic effect on the ionization of transition metal compounds were studied to understand the origin of periodic trends.

Selected publications

  • Excited states and electronic spectra of extended tetraazaporphyrins
    R. Fukuda, M. Ehara, and H. Nakatsuji, J. Chem. Phys. 133, 144316-1--16 (2010)
  • Valence ionized states of iron pentacarbonyl and η5-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy
    R. Fukuda, M. Ehara, H. Nakatsuji, N. Kishimoto, and K. Ohno, J. Chem. Phys. 132, 084302-1--12 (2010)
  • Formulation and implementation of direct algorithm for the symmetry adapted cluster and symmetry adapted cluster-configuration interaction method
    R. Fukuda and H. Nakatsuji, J. Chem. Phys. 128, 094105-1--14 (2008)
  • Quasirelativistic theory for the magnetic shielding constant. III. Quasirelativistic second-order Moller-Plesset perturbation theory and its application to tellurium compounds
    R. Fukuda and H. Nakatsuji, J. Chem. Phys. 123, 044101-1--10 (2005)
  • Quasi-relativistic theory for the magnetic shielding constants. I. Formulation of Douglas-Kroll- Hess transformation for the magnetic field and its application to atomic systems
    R. Fukuda, M. Hada, and H. Nakatsuji, J. Chem. Phys. 118, 1015-1026 (2003)
  • Dirac-Fock calculations of the magnetic shielding constants of protons and heavy nuclei in XH2 ( X = O, S, Se, and Te): a comparison with quasi-relativistic calculations
    M. Hada, R. Fukuda, and H. Nakatsuji, Chem. Phys. Lett. 321, 452-458 (2000)
< Full list of publications >