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- 1. Takashi Tsuchiya Department ofTheoretical Chemistry E-mail: Takashi.Tsuchiya@teokem.lu.se Lund University, Chemical Center Phone: +46-46-222 1428 P.O.B 124 S-221 00 Lund, Sweden Fax: +46-46-222 8648 Education Postdoctoral Research Associate Ÿ Lund University, Lund (Sweden) 2013–Present Advisor: Valera Veryazov, Associate Professor Research topics: † DFT study of properties and growth mechanisms of Calcium-Silicate-Hydrate (cement) † Development of fragmentation method program and implementation in MOLCAS Ÿ North Carolina State University, Raleigh, NC (USA) 2009–2013 Advisor: Jerry L. Whitten, Professor; Elena Jakubikova, Assistant Professor Research topics: † DFT study of electron and energy transfer mechanisms in porphyrin arrays † Ab initio study of ground and excited state properties of TiO2 clusters † Development of energy-based fragmentation method facilitating electronic state analyses Ÿ University of Florida, Gainesville, FL (USA) 2005–2007 Advisor: Rodney J. Bartlett, Professor Research topics: † Coupled-cluster theoretical study of combustion reactions involving CH and N2 † Development of rate constant theory and programs based on transition state theory Ÿ Lund University, Lund (Sweden) 2003–2004 Advisor: Björn O. Roos, Professor Research topics: † Ab initio theoretical study of nonadiabatic reactions of transition metal complexes Ph.D. in Theoretical Chemistry 2002 The University of Tokyo, Tokyo (Japan) Advisor: Kimihiko Hirao, Professor Dissertation:A theoretical study of the electronic states of the lanthanides Master of Engineering in Theoretical Chemistry 1998 The University of Tokyo, Tokyo (Japan) Bachelor of Engineering in Chemistry 1996 The University of Tokyo, Tokyo (Japan)
- 2. Tsuchiya 2 Research Interestsand Experience Ÿ Ab initio electronic structure calculations for atoms, molecules and nanomaterials † Chemistry of Lanthanide (4f-electron) elements † Chemical reactions of transition metal (3d-electron) complexes † Photochemistry of TiO2 clusters and metal-porphyrin arrays Ÿ Reaction mechanisms and kinetics based on the transition state theory (TST) Ÿ Development of quantum chemistry theories and programs (MOLCAS, ACESII, JETT) † Coupled-Cluster theory † Multi-reference theories (CASSCF/CASPT2 and MRCI) † Relativistic theory including relativistic model potentials and basis set † Fragment-method-based ab initio and DFT theories for ground and excited states Teaching Experience and Interests Ÿ Mentored a high school students in a research project, NC Project SEED 2011-2012 – Won 1st place in North Carolina Student Academy of Science competition – Semifinalist in North Carolina International Science Challenge – Won bronze medal in I-SWEEEP competition (International Sustainable World Energy Engineering Environment Project) Ÿ Gave a lecture for graduate students (Eastern New Mexico State University) 2005 Ÿ Taught undergraduate computational chemistry laboratory 1997 Professional Experiences Research Assistant 2008–2009 Quantum Theory Project, University of Florida, Gainesville, FL (USA) Ÿ Theoretical and computational photochemistry – Design and investigation of new and high functional organic polymers Researcher 2004–2005 Institute for Molecular Science, Okazaki (Japan) Ÿ Development of quantum chemistry program (UT-Chem) Researcher 2002–2003 Intelligent Modeling Laboratory, The University of Tokyo, Tokyo (Japan) Ÿ Development and applications of theoretical tools for relativistic ab initio calculations – Relativistic model potentials and basis set Awards American Chemical Society 125th NC sectional conference poster award 2011 American Chemical Society 126th NC sectional conference poster award 2012
- 3. Tsuchiya 3 Skills Language: Japanese(native), English (fluent) Programming Language: FORTRAN, C, C++, Perl, Python, UNIX/LINUX shell languages Memberships American Chemical Society (ACS) American Physical Society (APS) American Association for the Advancement of Sciences (AAAS) List of Publications 1. Orbital analysis and excited-state calculation in an energy-based fragmentation method Takashi Tsuchiya, Kushal Shrestha and Elena Jakubikova Journal of Chemical Theory and Computation, 2013, 9, 3350-3363 2. Comparison of the reactivity of 2-Li-C6H4CH2NMe2 with MCl4 (M=Th, U): isolation of a thorium aryl complex or a uranium benzyne complex Lani A. Seaman, Elizabeth A. Pedrick, Takashi Tsuchiya, Guang Wu, Elena Jakubikova, and Trevor W. Hayton Angewandte Chemie, 2013, 52, 1-5 3. Elucidating band-selective sensitization in iron(II) polypyridine-TiO2 assemblies David N. Bowman, James, H. Blew, Takashi Tsuchiya, and Elena Jakubikova Inorganic Chemistry, 2013, 52, 8621-8628 4. Predicting properties of organic optoelectronic materials: asymptotically corrected density-functional study Archana Rajendran, Takashi Tsuchiya, So Hirata and Tzvetelin D. Iordanov Journal of Physical Chemistry A, 2012, 116, 12153-12162 5. The role of non-coplanar conformation in facilitating ground state hole transfer in oxidized porphyrin dyads Takashi Tsuchiya and Elena Jakubikova Journal of Physical Chemistry A, 2012, 116, 10107-10114 6. Configuration interaction study of the ground and excited states of TiO2 ring structures Takashi Tsuchiya and Jerry L. Whitten Journal of Chemical Physics, 2011, 134, 114701 7. Theoretical study of the molecular and electronic structure of TiO4H4, Ti2O7H6 and Ti2O6H4 Takashi Tsuchiya and Jerry L. Whitten Journal of Physical Chemistry C, 2011, 115, 1635–1642
- 4. Tsuchiya 4 8. HNNCradical and its role in the CH+N2 reaction Michael R. Berman, Takashi Tsuchiya, Adriana Gregusova, Ajith Perera and Rodney J. Bartlett Journal of Physical Chemistry A, 2007, 111, 6894–6899 9. A theoretical study of the spin-forbidden reaction of Fe(CO)4+CO→Fe(CO)5 Takashi Tsuchiya and Björn O. Roos Molecular Physics, 2006, 104, 1123–1131 10. A third-order Douglas-Kroll ab initio model potential for the lanthanides Takashi Tsuchiya, Takahito Nakajima, Kimihiko Hirao and Luis Seijo Chemical Physics Letters, 2002, 361, 334–340 11. Accurate relativistic Gaussian basis sets for H through Lr determined by atomic SCF calculations with the third-order Douglas-Kroll approximation Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihiko Hirao Journal of Chemical Physics, 2001, 115, 4463–4472 12. Stability of multiply charged anions of lanthanide hexafluorides LnF6 2– and LnF6 3– (Ln=Ce to Lu) Kou Takeda, Takashi Tsuchiya, Haruyuki Nakano, Tetsuya Taketsugu, and Kimihiko Hirao Journal of Molecular Structure (Theochem), 2001, 537, 107–115 13. Theoretical study of electronic and geometric structures of a series of lanthanide trihalides LnX3 (Ln=La–Lu; X=Cl, F) Takashi Tsuchiya, Tetsuya Taketsugu, Haruyuki Nakano and Kimihiko Hirao Journal of Molecular Structure (Theochem), 1999, 461–462, 203–222 Manuscripts in Preparation 1. Configuration interaction based on the symmetry-broken localized electron-hole states Takashi Tsuchiya 2. Extremely small atomic natural orbital basis set for large scale calculations Takashi Tsuchiya, Valera Veryazov, Per-Olof Widmark 3. Ab initio study of calcium-silicate-water clusters in cement materials Takashi Tsuchiya, Valera Veryazov 4. Molecular orbitals constructed from interpolated Fock matrix elements in the energy-based fragmentation method Takashi Tsuchiya
- 5. Tsuchiya 5 Invited Presentation 1.A theoretical study of the spin-forbidden reaction Fe(CO)4+CO→Fe(CO)5 Takashi Tsuchiya Mesilla Chemistry Workshop, Mesilla, Texas (USA), April, 2005 Other Presentations 1. Orbital analysis and excited state calculations in the energy-based fragment method Takashi Tsuchiya, Kushal Shrestha and Elena Jakubikova 64th Southeastern Regional Meeting of the American Chemical Society, Raleigh, North Carolina (USA), November, 2012 2. Orbital analysis and excited state calculations in the energy-based fragment method Takashi Tsuchiya, Kushal Shrestha and Elena Jakubikova American Chemical Society 126th NC sectional conference, Raleigh, North Carolina (USA), November, 2012 3. Orbital analysis and excited state calculations in the energy-based fragment method Takashi Tsuchiya, Kushal Shrestha and Elena Jakubikova 21st Conference on Current Trends in Computational Chemistry, Jackson, Mississippi (USA), November, 2012 4. Computational design for solar energy conversion: method development and application Takashi Tsuchiya, Kushal Shrestha and Elena Jakubikova Photosynthesis, Gordon Research Conference, Davidson, North Carolina (USA), July, 2012 5. Computational design for solar energy conversion: method development and application Takashi Tsuchiya, Kushal Shrestha and Elena Jakubikova Photosynthesis, Gordon Research Seminar, Davidson, North Carolina (USA), July, 2012 6. Theoretical study of the ground and excited state of (TiO2)n ring structures Takashi Tsuchiya and Jerry L. Whitten American Chemical Society 125th NC sectional conference, Raleigh, North Carolina (USA), September, 2011 7. Theoretical study of the ground and excited state of (TiO2)n ring structures: size effect on the excitation energies Takashi Tsuchiya and Jerry L. Whitten American Chemical Society 242nd national meeting, Denver, Colorado (USA), August, 2011 8. Theoretical study of the electronic structure of titanium complexes Takashi Tsuchiya
- 6. Tsuchiya 6 51st SanibelSymposium, St. Simons, Georgia (USA), February, 2011 9. TiO2 nanoparticles: theoretical studies of structures and excited electronic states Takashi Tsuchiya and Jerry L. Whitten Solar Fuels and Next Generation Photovoltaics, Chapel Hill, North Carolina (USA), January, 2010 10. Towards theoretical designing of energy efficient photovoltaic materials Takashi Tsuchiya and Jerry L. Whitten Solar Fuels and Energy Storage: The Unmet Needs, Chapel Hill, North Carolina (USA), January, 2010 11. Ab initio calculations of variational transition state theory (VTST) rate constants Takashi Tsuchiya, Ajith Perera and Rodney J. Bartlett 47th Sanibel Symposium, St. Simons, Georgia (USA), February, 2006 12. Geometry optimization for the nonadiabatic chemistry: implementation and application to a spin-forbidden reaction Takashi Tsuchiya, Björn O. Roos and Kimihiko Hirao 1st NAREGI International Nanoscience Conference, Nara (Japan), June, 2005 13. A theoretical study of the spin-forbidden reaction Fe(CO)4+CO→Fe(CO)5 Takashi Tsuchiya and Björn O. Roos 2nd Asian Pacific Conference on Theoretical and Computational Chemistry, Bangkok (Thailand), May, 2005 14. Theoretical study of the spin-forbidden reaction of the transition metal complex Takashi Tsuchiya and Björn O. Roos Conference on Molecular Structure, Hiroshima (Japan), September, 2004 15. A theoretical chemistry of lanthanides Takashi Tsuchiya and Kimihiko Hirao Conference on Molecular Structure, Kobe (Japan), October, 2002 16. Third-order no-pair ab initio model potential for lanthanides Takashi Tsuchiya, Takahito Nakajima, Kimihiko Hirao and Luis Seijo Frontiers of Theoretical Chemistry II, Okazaki (Japan), December, 2001 17. Development of the higher-order relativistic ab initio model potential Takashi Tsuchiya, Takahito Nakajima, Kimihiko Hirao and Luis Seijo Frontiers of Theoretical Chemistry, Tokyo (Japan), March, 2001 18. Accurate relativistic Gaussian basis sets Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihiko Hirao Frontiers of Theoretical Chemistry, Tokyo (Japan), March, 2001 19. Theoretical study of electronic and geometric structures of a series of lanthanide
- 7. Tsuchiya 7 compounds LnCl3(Ln=La–Lu) Takashi Tsuchiya, Haruyuki Nakano, Tetsuya Taketsugu and Kimihiko Hirao Conference on Molecular Structure, Nagoya (Japan), October, 1997 20. Theoretical study of electronic and geometric structures of a series of lanthanide compounds LnCl3 (Ln=La–Lu) Takashi Tsuchiya, Haruyuki Nakano, Tetsuya Taketsugu and Kimihiko Hirao Conference on Lanthanide, Kyoto (Japan), May, 1996 References Kimihiko Hirao, Professor Address: RIKEN Advancced Institute for Molecular Science 7-1-26 Minatojima-minamimachi Chuo-ku Kobe, Hyogo 650-0047 Japan E-mail: hirao@riken.jp Phone: +81-78-940-5555 Rodney J. Bartlett, Professor Address: University of Florida 2234 New Physics Building #92 PO Box 118435 Gainesville, FL 32611-8435 E-mail: bartlett@qtp.ufl.edu Phone: +1-352-359-6974 Jerry L. Whitten, Professor Address: North Carolina State University 2620 Yarbrough Drive Raleigh, NC 27695 Email: whitten@ncsu.edu Phone: +1-919-515-7960