Takashi Tsuchiya is a postdoctoral research associate at Lund University studying calcium-silicate-hydrate materials and computational methods. He received his Ph.D from the University of Tokyo in theoretical chemistry. His research interests include ab initio calculations of molecules, nanomaterials, and reaction mechanisms. He has extensive experience developing quantum chemistry theories and programs.

1. Takashi Tsuchiya
Department of Theoretical 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 Interests and 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. HNNC radical 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 Sanibel Symposium, 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