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Simulation and Dynamics of Real Chemical Systems

Research Project

Project/Area Number 14002004
Research Category

Grant-in-Aid for Specially Promoted Research

Allocation TypeSingle-year Grants
Review Section Chemistry
Research InstitutionThe University of Tokyo

Principal Investigator

HIRAO Kimihiko  The University of Tokyo, School of Engineering, Professor, 大学院・工学研究科, 教授 (70093169)

Co-Investigator(Kenkyū-buntansha) NAKAJIMA Takahito  The University of Tokyo, School of Engineering, Associate Professor, 大学院・工学研究科, 助教授 (10312993)
TSUNEDA Takao  The University of Tokyo, School of Engineering, Associate Professor, 大学院・工学研究科, 助教授 (20312994)
NAKANO Haruyuki  Kyushu University, Graduate school of Science, Professor, 大学院・理学研究院, 教授 (90251363)
Project Period (FY) 2002 – 2005
Project Status Completed (Fiscal Year 2005)
Budget Amount *help
¥503,100,000 (Direct Cost: ¥387,000,000、Indirect Cost: ¥116,100,000)
Fiscal Year 2005: ¥31,200,000 (Direct Cost: ¥24,000,000、Indirect Cost: ¥7,200,000)
Fiscal Year 2004: ¥31,200,000 (Direct Cost: ¥24,000,000、Indirect Cost: ¥7,200,000)
Fiscal Year 2003: ¥210,600,000 (Direct Cost: ¥162,000,000、Indirect Cost: ¥48,600,000)
Fiscal Year 2002: ¥230,100,000 (Direct Cost: ¥177,000,000、Indirect Cost: ¥53,100,000)
Keywordsab initio molecular orbital theory / density functional theory / relativistic effects / linear scaling algorithms / long-range corrected functional / UTChem / correlation effect / ab initio dynamics
Research Abstract

The purpose of the present project is to develop next generation molecular theory and its software which provide an unambiguous way to carry out the simulations and dynamics for real systems. Accurate theoretical/computational chemistry has evolved dramatically and has opened up a world of new possibilities. It can treat real systems with predictive accuracy. Computational chemistry is becoming an integral part of chemistry research. We are interested in theory development and application calculations.
We have continued our research in the following three directions: (i) development of new ab initio theory, particularly multireference based perturbation theory; (ii) development of exchange and correlation functionals in density functional theory; (iii) development of molecular theory including relativistic effects;
(iv) development of linear scaling algorithms; and (v) development of UTChem program package. UTChem is high-performance software for carrying out ab initio quantum chemistry calculations to calculate electronic wavefunctions, and chemical properties of polyatomic molecules. UTChem has been released for the public on the web since 2004. We have enjoyed good progress in each of the above five areas. We are very excited about our discoveries of new theory and algorithms, and new findings in chemistry.

Report

(5 results)
  • 2005 Annual Research Report   Final Research Report Summary
  • 2004 Annual Research Report
  • 2003 Annual Research Report
  • 2002 Annual Research Report
  • Research Products

    (108 results)

All 2006 2005 2004 Other

All Journal Article (52 results) Publications (56 results)

  • [Journal Article] Exact exchange time-dependent density functional theory with frequency-dependent kernel2006

    • Author(s)
      Shigeta Y, Hirata S, Hirao K
    • Journal Title

      Physical Review A 73

      Pages: 101502-101502

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Annual Research Report 2005 Final Research Report Summary
  • [Journal Article] The adaptive density partitioning technique in the auxiliary plane wave method2006

    • Author(s)
      Kurashige Y, Nakajima T, Hirao K
    • Journal Title

      Chemical Physics Letters 417

      Pages: 241-245

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Annual Research Report 2005 Final Research Report Summary
  • [Journal Article] Acetalization and thioacetalization of cabonyl compounds : A case study based on global and local electrophilicity descriptors2006

    • Author(s)
      Roy RK, Usha V, Patel BK, Hirao K
    • Journal Title

      Journal of Computational Chemistry 27

      Pages: 773-780

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Annual Research Report 2005 Final Research Report Summary
  • [Journal Article] An efficient state-specific scheme of time-dependent density functional theory2006

    • Author(s)
      M.Chiba, T.Tsuneda, K.Hirao
    • Journal Title

      Chemical Physics Letters 420

      Pages: 391-396

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Annual Research Report 2005 Final Research Report Summary
  • [Journal Article] Reactions associated with ionization in water : A direct ab initio dynamics study of ionization in (H_2O)_<17>2006

    • Author(s)
      Furuhama A, Dupuis M, Hirao K
    • Journal Title

      J.Chem.Phys 124

      Pages: 164310-164310

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] A dual-level approach to density functional theory2006

    • Author(s)
      Nakajima T, Hirao K
    • Journal Title

      Chem.Phys. J. 124

      Pages: 184108-184108

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory2006

    • Author(s)
      M.Chiba, T.Tsuneda, K.Hirao
    • Journal Title

      J.Chem.Phys. 124

      Pages: 144106-144106

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] The adaptive density partitioning technique in the auxiliary plane wave method2006

    • Author(s)
      Kurashige Y, Nakajima T, Hirao k
    • Journal Title

      Chemical Physics Letters 417

      Pages: 241-245

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Reactions associated with ionization in water : A direct ab initio dynamics study of ionization in (H2O)172006

    • Author(s)
      Furuhama A, Dupuis M, Hirao K
    • Journal Title

      J.Chem.Phys. 124

      Pages: 164310-164310

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] A dual-level approach to density functional theory2006

    • Author(s)
      Nakajima T, Hirao K
    • Journal Title

      J. Chem.Phys. 124

      Pages: 184108-184108

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Theoretical study of the mechanism of hydrogenation of side-on coordinated dinitrogen activated by Zr binuclear complexes ([eta(5)-C5Me4H](2)Zr](2) (mu(2), eta(2), eta(2)-N-2))2005

    • Author(s)
      Miyachi H, Shigeta Y, Hirao K
    • Journal Title

      Journal of Physical Chemistry A 109・309

      Pages: 8800-8808

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] A density-functional study on pi-aromatic interaction : Benzene dimer and naphthalene dimer2005

    • Author(s)
      Sato T, Tsuneda T, Hirao K
    • Journal Title

      Journal of Chemical Physics 123

      Pages: 104307-104307

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Annual Research Report 2005 Final Research Report Summary
  • [Journal Article] Recent development of relativistic molecular theory2005

    • Author(s)
      Nakajima T, Hirao K
    • Journal Title

      MONATSHEFTE FUR CHEMIE 136

      Pages: 965-986

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Annual Research Report 2005 Final Research Report Summary
  • [Journal Article] Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method2005

    • Author(s)
      Kamiya M, Sekino H, Tsuneda T, Hirao K
    • Journal Title

      Journal of Chemical Physics 122

      Pages: 234111-234111

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Annual Research Report 2005 Final Research Report Summary
  • [Journal Article] Investigation of dominant electron configurations in time-dependent density functional theory2005

    • Author(s)
      Yanagisawa S, Tsuneda T, Hirao K
    • Journal Title

      Journal of Theoretical and Computational Chemistry 4

      Pages: 265-280

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Annual Research Report 2005 Final Research Report Summary
  • [Journal Article] Are the local electrophilicity descriptors reliable indicators of global electrophilicity trends?2005

    • Author(s)
      Roy RK, Usha V, Paulovic J, Hirao K
    • Journal Title

      Journal of Physical Chemistry A 109

      Pages: 4601-4606

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Annual Research Report 2005 Final Research Report Summary
  • [Journal Article] A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms2005

    • Author(s)
      Paulovic J, Gagliardi L, Dyke JM, Hirao K
    • Journal Title

      Journal of Chemical Physics 122

      Pages: 144317-144317

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Annual Research Report 2005 Final Research Report Summary
  • [Journal Article] Electronic structures of PtCu, PtAg, and PtAu molecules : a Dirac four-component relativistic study2005

    • Author(s)
      Abe M, Mori S, Nakajima T, Hirao K
    • Journal Title

      Chemical Physics 311

      Pages: 129-137

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Annual Research Report 2005 Final Research Report Summary
  • [Journal Article] Theoretical investigation of adsorption of organic molecules onto Fe(110) surface2005

    • Author(s)
      Yanagisawa S, Tsuneda T, Hirao K
    • Journal Title

      Journal of Molecular. Structure-THEOCHEM 716

      Pages: 45-60

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] New keys for old keywords. Case studies within the updated paradigms of the hybridization and aromaticity2005

    • Author(s)
      Cimpoesu F, Hirao K, Ferbinteanu M, et al.
    • Journal Title

      MONATSHEFTE FUR CHEMIE 136

      Pages: 1071-1085

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Annual Research Report 2005 Final Research Report Summary
  • [Journal Article] Exact exchange time-dependent density functional theory with frequency-dependent kernel2005

    • Author(s)
      Shigeta Y, Hirata S, Hirao K
    • Journal Title

      Physical Review A 73

      Pages: 101502-101502

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Theoretical study of the mechanism of hydrogenation of side-on coordinated dinitrogen activated by Zr binuclear complexes ([eta(5)-C5Me4H](2)Zr](2)(mu(2),eta(2),eta(2)-N-2))2005

    • Author(s)
      Miyachi H, Shigeta Y, Hirao K
    • Journal Title

      Journal of Physical Chemistry A 109・309

      Pages: 8800-8808

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Annual Research Report 2005 Final Research Report Summary
  • [Journal Article] A density-functional study on pi-aromatic interaction : Benzene dimer and naphthal ene dimer2005

    • Author(s)
      Sato T, Tsuneda T, Hirao K
    • Journal Title

      Journal of Chemical Physics 123

      Pages: 104307-104307

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Theoretical investigation of adsorption of organic molecules onto Fe (110) surface2005

    • Author(s)
      Yanagisawa S, Tsuneda T, Hirao K
    • Journal Title

      Journal of Molecular. Structure-THEOCHEM 716

      Pages: 45-60

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Are the local electrophilicity descriptors reliable indicators of global electrophilicity trends?2005

    • Author(s)
      R.K.Roy V.Usha J.Paulovic, K.Hirao
    • Journal Title

      J.Phys.Chem.A (in press)

    • Related Report
      2004 Annual Research Report
  • [Journal Article] A theoretical study of the gas-phase chemiionization reaction between uranium and oxygen atoms2005

    • Author(s)
      J.Paulovic, L.Gagliardi, J.M.Dyke, K.Hirao
    • Journal Title

      J.Chem.Phys. (in press)

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Van der Waals interaction studied by density functional theory2005

    • Author(s)
      T.Sato, T.Tsuneda, K.Hirao
    • Journal Title

      Mol.Phys.(Handy special issue) (in press)

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Electronic structures of PtCu,PtAg, and PtAu molecules : A Dirac four-component relativistic study2005

    • Author(s)
      Minori Abe, Sayaka Mori, Takahito Nakajima, Kimihiko Hirao
    • Journal Title

      Chem.Phys.(Relativistic Effects Special Issue) (in press)

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Theoretical investigations of the adsorptions of organic molecules onto Fe surface2005

    • Author(s)
      S.Yanagisawa, T.Tsuneda, Hirao, Y.Matsuzaki
    • Journal Title

      THEOCHEM (in press)

    • Related Report
      2004 Annual Research Report
  • [Journal Article] The -^*Excited States of Long Linear Polyenes Studied by the CASCI-MRMP Method2004

    • Author(s)
      Yuki Kurashige, Haruyuki Nakano, Yoshihide Nakao, Kimihiko Hirao
    • Journal Title

      Chem.Phys.Lett. 400

      Pages: 425-429

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Effect of out-of-plane vibration on the hydrogen atom transfer reaction in malonaldehyde2004

    • Author(s)
      K.Yagi, G.V.Mil'nikov, T.Taketsugu, K.Hirao, H.Nakamura
    • Journal Title

      Chem.Phys.Lett. 397

      Pages: 435-440

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Direct ab initio molecular dynamics study of CH3++ benzene2004

    • Author(s)
      Y.Ishikawa, H.Yilmaz, T.Yanai, T.Nakajima, K.Hirao
    • Journal Title

      Chem.Phys.Lett. 396

      Pages: 16-20

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Selective catalytic reduction of Nitric Oxide by Ammonia : The activation mechanism2004

    • Author(s)
      Y.Kobayashi, N.Tajima, H.Nakano, K.Hirao
    • Journal Title

      J.Phys.Chem.B 108

      Pages: 12264-12266

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Investigation of dominant electron configurations in time-dependent density functional theory2004

    • Author(s)
      S.Yanagisawa, T.Tsuneda, K.Hirao
    • Journal Title

      J.Theor.Comput.Chem.(APCTCC Special Issue) 4

      Pages: 1-16

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Pseudospectral approach to relativistic molecular theory2004

    • Author(s)
      Takahito Nakajima, Kimihiko Hirao
    • Journal Title

      J.Chem.Phys. 121

      Pages: 3438-3445

    • Related Report
      2004 Annual Research Report
  • [Journal Article] ab initio vibrational state calculations with a quartic force field : Applications to H2CO,C2H4,CH3OH,CH3CCH, and C6H62004

    • Author(s)
      K.Yagi, K.Hirao, T.Taketsugu, M.W.Schmidt, M.S.Gordon
    • Journal Title

      J.Chem.Phys. 121

      Pages: 1383-1389

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Local reactivity description to predict the strength of Lewis acid sites in alkali cation-exchange zeolites2004

    • Author(s)
      R.Ch.Deka, R.K.Roy, K.Hirao
    • Journal Title

      Chem.Phys.Lett. 389

      Pages: 186-190

    • Related Report
      2004 Annual Research Report
  • [Journal Article] The effect of spin-orbit coupling on fast neutral chemical reaction, O(3P)+CH3→CH3O2004

    • Author(s)
      K.Yagi, T.Takayanagi, T.Taketsugu, K.Hirao
    • Journal Title

      J.Chem.Phys. 121

      Pages: 1383-1389

    • Related Report
      2004 Annual Research Report
  • [Journal Article] The gas-phase chemiionization reaction between samarium and oxygen atoms : A theoretical study2004

    • Author(s)
      Josef Paulovic, Laura Gagliardi, John M.Dyke, Kimihiko Hirao
    • Journal Title

      J.Chem.Phys. 120

      Pages: 9998-10001

    • Related Report
      2004 Annual Research Report
  • [Journal Article] A four-index transformation in Dirac's four-component relativistic theory2004

    • Author(s)
      Minori Abe, Takeshi Yanai, Takahito Nakajima, Kimihiko Hirao
    • Journal Title

      Chem.Phys.Lett. 388

      Pages: 68-73

    • Related Report
      2004 Annual Research Report
  • [Journal Article] A long-range-corrected time-dependent density functional theory2004

    • Author(s)
      Y.Tawada, T.Tsuneda, S.Yanagisawa, T.Yanai, K.Hirao
    • Journal Title

      J.Chem.Phys. 120

      Pages: 8425-8433

    • Related Report
      2004 Annual Research Report
  • [Journal Article] A local MP2 method with localized orbitals : A parallelized efficient electron correlation method2004

    • Author(s)
      Y.Nakao, K.Hirao
    • Journal Title

      J.Chem.Phys. 120

      Pages: 6375-6380

    • Related Report
      2004 Annual Research Report
  • [Journal Article] The Most Stable Structure of SiC3 Studied by Multireference Perturbation Theory with General Multiconfiguration Self-Consistent Field Reference Functions2004

    • Author(s)
      Yuki Kurashige, Haruyuki Nakano, Kimihiko Hirao
    • Journal Title

      J.Phys.Chem.A 108

      Pages: 3064-3067

    • Related Report
      2004 Annual Research Report
  • [Journal Article] The Mechanism of Ferromagnetic Coupling in Copper(II)-Gadolinium(III) Complexes2004

    • Author(s)
      Josef Paulovic, Fanica Cimpoesu, Marilena Ferbinteanu Kimihiko Hirao
    • Journal Title

      J.Amer.Chem.Soc. 126

      Pages: 3321-3331

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Simple and accurate method to evaluate tunneling splitting in polyatomic molecules2004

    • Author(s)
      G.V.Mil'nikov, K.Yagi, T.Taketsugu, H.Nakamura K.Hirao
    • Journal Title

      J.Chem.Phys. 120

      Pages: 5036-5045

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions : Applications to diatomic and triatomic hydrides2004

    • Author(s)
      S.Hirata, W.A.de Jong, T.Yanai, T.Nakajima, K.Hirao
    • Journal Title

      J.Chem.Phys. 120

      Pages: 3297-3310

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Influence of Pt complex binding on the guanine-cytosine pair : A theoretical study

    • Author(s)
      Matsui T, Shigeta Y, Hirao K
    • Journal Title

      Chem. Phys.Lett (in press)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Theoretical study of valence photoelectron spectra of Re(CO)_5X (X=Cl, Br, and I) A spin-orbit DK3-SAC/SAC-CI study

    • Author(s)
      Nakajima T, Hirao K
    • Journal Title

      J.Chem.Phys. (in press)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Franck-Condon factors based on anharmonic vibrational wave functions of Polyatomic Molecules

    • Author(s)
      Rodriguez-Garcia V, Yagi K, Hirao K, Iwata S, Hirata S
    • Journal Title

      J.Chem.Phys. (in press)

    • NAID

      120000880648

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Influence of Pt complex binding on the guanine-cytosine pair : A theoretical study

    • Author(s)
      Matsui T, Shigeta Y, Hirao K
    • Journal Title

      Chem.Phys.Lett. (in press)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Theoretical study of valence photoelectron spectra of Re(CO)_5X (X=C1, Br, and I) A spin-orbit DK3-SAC/SAC-CI study

    • Author(s)
      Nakajima T, Hirao K
    • Journal Title

      J.Chem.Phys. (in press)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Franck-Condon factors based on anharmonic vibrational wave functions of Polyatomic Molecules

    • Author(s)
      Rodriguez-Garcia V, Yagi K, Hirao K, Iwata S, Hirata S
    • Journal Title

      J.Chem.Phys. (in press)

    • NAID

      120000880648

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Publications] G.V.Milnikov, K.Yagi, T.Taketsugu, H.Nakamura, K.Hirao: "Simple and accurate method to evaluate tunneling splitting in polyat molecules"J.Chem.Phys. in press.. (2004)

    • Related Report
      2003 Annual Research Report
  • [Publications] Josef Paulovic, Laura Gagliardi, John M.Dyke, Kimihiko Hirao: "The gas-phase chemiionization reaction between samarium and oxygen atoms : A theoretical study"J.Chem.Phys.. in press.. (2004)

    • Related Report
      2003 Annual Research Report
  • [Publications] M.Abe, T.Yanai, T.Nakajima, Kimihiko Hirao: "A four-index transformation in Dirac's four-component relativistic theory"Chem.Phys.Lett.. in press.. (2004)

    • Related Report
      2003 Annual Research Report
  • [Publications] Y.Tawada, T.Tsuneda, S.Yanagisawa, K.Hirao: "A long-range-corrected time-dependent density functional theory"J.Chem.Phys.. in press.. (2004)

    • Related Report
      2003 Annual Research Report
  • [Publications] Y.Nakao, K.Hirao: "A local MP2 method with localized orbitals : A parallelized efficient electron correlation method."J.Chem.Phys.. in press.. (2004)

    • Related Report
      2003 Annual Research Report
  • [Publications] J.Paulovic, F.Cimpoesu, M.Ferbinteanu, K.Hirao: "The Mechanism of Ferromagnetic Coupling in Copper(II)-Gadolinium(III) Complexes"J.Amer.Chem.Soc.. in press.. (2004)

    • Related Report
      2003 Annual Research Report
  • [Publications] S.Hirata, W.A.de Jong, T.Yanai, T.Nakajima, K.Hirao: "Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions : Applications to diatomic and triatomic hydrides"J.Chem.Phys.. 120. 3297-3310 (2004)

    • Related Report
      2003 Annual Research Report
  • [Publications] R.Deka, D.Ajitha, K.Hirao: "Adsorption of small molecules in zeolite : A local hard-soft acid-base approach"J.Phys.Chem.B. 107. 8574-8577 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] T.Yanai, H.Nakano, T.Nakajima, T.Tsuneda, S.Hirata, Y.Kawashima, Y.Nakao, M.Kamiya, H.Sekino, K.Hirao: "UTChem- A Program for ab initio Quantum Chemistry"Computational Science -ICCS 2003, Lecture Notes in Computer Science(Springer). 84-95 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] DjamaladdinG.Musaev, Kimihiko Hirao: "Reactivity of [1,2-benzisotellurazol-3(2H)-one] with Peroxynitrous Acid : Comparison with their Ebselen Analogues"J.Phys.Chem.A. 107. 9984-9990 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Takahito Nakajima, Kimihiko Hirao: "Douglas-Kroll transformation to the relativistic many-electron Hamiltonian"J.Chem.Phys.. 119. 4105-4111 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] R.Lindh, J.W.Krogh, M.Schutz, Kimihiko Hirao: "Semi-direct parallel SCF : the load balancing problem in the I/O intensive SCF iterations"Theor.Chem.Acc. 110. 156-164 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Y.Yokoyama, J.P.Finley, H.Nakano, K.Hirao: "Maximum radius of convergence perturbation theory : test calculations on Be, Ne, H_2 and HF"Theor.Chem.Acc.. 110. 185-189 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] K.Sorakubo, T.Yanai, K.Nakayama, M.Kamiya, H.Nakano, K.Hirao: "A non-orthogonal Kohn-Sham method using partially fixed molecular orbital"Theor.Chem.Acc. 110. 328-337 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Yukiko.Sakimoto, Kimihiko Hirao, Djamaladdin G.Musaev: "Reactivity of Ebtellur Derivatives with the Peroxynitrite Anion : Comparison with their Ebselen Analogues"J.Phys.Chem.A. 107. 5631-5639 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] G.V.Mil'nikov, K.Yagi, T.Taketsugu, H.Nakamura, K.Hirao: "Tunneling Splitting in Polyatomic Molecules : Application to Malonaldeh"J.Chem.Phys.. 119. 10-13 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] J.Paulovic, T.Nakajima, K.Hirao, R.Lindh, P.A.Malmqvist: "Relativistic and correlated calculations on the ground and excited states of ThO"J.Chem.Phys. 119. 798-805 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Takao Tsuneda, Muneaki Kamiya, Kimihiko Hirao: "Regional self-interaction correction of density functional theory"J.Comput.Chem. 24. 1592-1598 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] D.Ajitha, K.Hirao, S.Pal: "Energies and Dipole Moments of Excited States of Ozone and Ozone Radical Cation Using Fock Space Multireference Coupled-Cluster Analytical Response Approach"Collection of Czechoslovak Chemical Communications. 68. 47-60 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] H.Yui, T.Nakajima, K.Hirao, T.Sawada: "Enhancement of the stimulated Raman scattering derived from intermolecular interactions between aromatic moieties"J.Phys.Chem.A. 107. 968-973 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Djamaladdin G.Musaev, Kihimiko Hirao: "The Differences and Similarities in the Reactivities of Peroxynitrite Anion and Peroxynitrous Acid with Ebselen. A Theoretical Study"J.Phys.Chem.A. 107. 1563-1573 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] D.G.Musaev, Y.V.Gelettii, G.L.Hill, K.Hirao: "Can Ebselen Derivatives Catalyze the Isomerization of Peroxynitrite to Nitrate?"J.Amer.Chem.Soc. 125. 3877-3888 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Ramesh Ch.Deka, Kimihiko Hirao: "Lewis acidity and basicity of alkaline earth-exchanged zeolites : a hard-soft acid-base approach"Bulletin of the Catalysis Society of India. in press. (2004)

    • Related Report
      2003 Annual Research Report
  • [Publications] Henryk A.Witek, Haruyuki Nakano, Kimihiko Hirao: "Multireference perturbation theory with optimized partitioning. I.Theoretical and computational aspects"J.Chem.Phycs. 118. 8197-8206 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] H.A.Witek, H.Nakano, K.Hirao: "Multireference perturbation theory with optimized partitioning. II.Applications to molecular systems"J.Comput.Chem.. 24. 1390-1400 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Dmitri G.Fedorov, Takahito Nakajima, Kimihiko Hirao: "An ab initio study of excited states of U and UF"J.Chem.Phys.. 118. 4970-4975 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] K.Yagi, C.Oyanagi, T.Taketsugu, K.Hirao: "Ab initio potential energy surface for vibrational state of H_2CO"J.Chem.Phycs.. 118. 1653-1660 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Shinji Ikeda, Takahito Nakajima, Kimihiko Hirao: "A Theoretical Study of Transition Metal Hydroxides : CuOH, AgOH, and AuOH"Mol.Phys.(Yoshimine Memorial Issue). 101. 105-110 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] F.Cimpoesu, K.Hirao, N Stanica, V.Chihaia: "The Spin Hamiltonian Effective Approach to the Vibronic Effects. Selected Cases"Adv.Quantum Chem. 44. 274-288 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] T.Yanai, T.Nakajima, Y.Ishikawa, K.Hirao: "Recent Progress in Relativistic Electronic Structure Theory""Recent advances in relativistic molecular theory", Recent Advances in Computational Chemistry, Vol.6, ed by K.Hirao and Y.Ishikawa. in press.. (2004)

    • Related Report
      2003 Annual Research Report
  • [Publications] Takao Tsunada, Mineaki Kamiya, Kimihiko Hirao: "Regional Self-interaction correction of density functional theory"J.Comput.Chem. (in press).

    • Related Report
      2002 Annual Research Report
  • [Publications] H.Yui, T.Nakajima, K.Hirao, T.Sawada: "Enhancement of the stimulated Raman scattering derived from intermolecular interactions between aromatic moieties"J.Phys.Chem.A. 107. 968-973 (2003)

    • Related Report
      2002 Annual Research Report
  • [Publications] D.G.Musaev, K.Hirao: "The Differences and Similarities in the Reactivities of Peroxynitrite Anion and Peroxynitrous Acid with Ebselen. A Theoretical Study"J.Phys.Chem.. (in press).

    • Related Report
      2002 Annual Research Report
  • [Publications] D.G.Musaev, Yurii V.Gelettii, G.L.Hill, Kimihiko Hirao: "Can Ebselen Derivatives Catalyze the Isomerization of Peroxyritrite to Nitrate?"J.Amer.Chem.Soc.. (in press).

    • Related Report
      2002 Annual Research Report
  • [Publications] Henryk A.Witek, Haruyuki Nakano, Kimihiko Hirao: "Multireference pertubation theory with optimized partitioning I Theoretical and computational aspects"J.Chem.Phycs.. (in press).

    • Related Report
      2002 Annual Research Report
  • [Publications] Dmitri G.Fedrov, Takahito Nakajima, Kimihiko Hirao: "An ab initio study of excited states of U and UF"J.Chem.Phys.. 118. 4970-4975 (2003)

    • Related Report
      2002 Annual Research Report
  • [Publications] Y.Yokoyama, J.P.Finley, H.Nakano, K.Hirao: "Maximum radius of convergence perturbation theory test calculations on Be, Ne, H_2 and HF"Theor.Chem.Acc.. (in press).

    • Related Report
      2002 Annual Research Report
  • [Publications] K.Yagi, C.Oyanagi, T.Taketsugu, Kimihiko Hirao: "Ab initio potential energy surface for ribrational state of H_2CO"J.Chem.Phycs.. 118. 1653-1660 (2003)

    • Related Report
      2002 Annual Research Report
  • [Publications] Shinji Ikeda, Takahito Nakajima, Kimihiko Hirao: "A Theoretical Study of Transition Metal Hydroxides : CuOH, AgOH, and AuOH"Mol.Phys (Yoshimine Memorial Issue). 101. 105-110 (2003)

    • Related Report
      2002 Annual Research Report
  • [Publications] Y.Ishikawa, T.Nakajima, T.Yanai, K.Hirao: "Ab initio direct molecular dynamics study of the fragmentation of F(H_2O) complex generated by photodetachement of (H_2O) anion complex"Chem.Phys.lett.. 363. 458-464 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] Minori Abe, Takahite Nakajima, Kimihiko Hirao: "A Theoretical Study of the low-lying states of the AuSi Molecule An assignment of the excited A and D states"J.Chem.Phys.. 117. 7960-7967 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] D.Ajitha, D.G.Fedorov, J.P.Finley, K.Hirao: "Photodissociation of alkyl and aryl iodides and effect of fluorination : analysis of proposed mechanisms and vertical excitations by spin-orbit ab initio study"J.Chem.Phys.. 117. 7068-7076 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] M.Kamiya, T.Tsunede, K.hirao: "A density functional study of van der Waals interactions"J.Chem.Phys.. 117. 6010-6015 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] W.Iie, D.G.Fedrov, K.Hirao: "Theoretical study of the reaction XY_4=XY_3+Y, where X=C, Si, Ge, Sn, PB and Y=CH_3,C_2H_5"J.Phys.Chem.. A106. 7057-7061 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] R.Lindh, J.W.knogh, M.Schutz, K.Hirao: "Semi-direct parallel SCF : the load balancing in the I/O intensive SCF iterations"Theor.Chem.Acc. (in press).

    • Related Report
      2002 Annual Research Report
  • [Publications] J.Pauloric, T.Nakajima, K.Hirao, L.Seijo: "Third-order Douglas-Knoll ab initio model potential for actinides"J.Chem.Phys.. 117. 3597-3604 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] M.Dupuis, Y.Kawashima, K.Hirao: "The QM/MM-pol-vib/CAV Solvation Model With Polarizable MM for Excited States : II. Application to the Blue Shift in H_2CO^1(π^*←n) Excitation"J.Chem.Phys.. 117. 1255-1268 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] M.Dupuis, M.Hida, Y.Kawashima, K.Hirao: "The QM/MM-pol-vib/CAV Solvation Model With Polarizable MM for Excited States : I. Energy and Gradients Formulation and Implementation"J.Chem.Phys.. 117. 1242-1255 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] Y.Kawashima, M.Dupuis, K.Hirao: "The QM/MM-pol-vib/CAV Solvation Model Extended to the Monte Carlo method : Application to the Blue Shift of the H_2CO^1(x^*←n) Excitation"J.Chem.Phys.. 117. 248-257 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] T.Tsuchiya, T.Nakajima, K.hirao, L.Seijo: "A third-order Douglas-Kroll ab initio model potential for Lanthanides"Chem.Phys.Lett. 361. 334-340 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] T.Yanai, T.Nakajima, Y.Ishikawa, K.Hirao: "Highly efficient algorithm for electron repulsion integrals over relativistic four-component Gaussian-type spinors"J.Chem.Phys.. 116. 10122-10128 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] H.A.Witek, D.G.Fedrov, A.Viel.RO.Widimark, K.Hirao: "Theoretical study of the unusual potential energy curve of the A^1 Σ^+ state of AgH"J.Chem.Phys.. 116. 8396-8406 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] T.Nakajima, Kimihiko Hirao: "Accurate relativistic Gaussian basis sets determined by the third-order Douglas-Kroll approximation with a finite-nucleus model"J.Chem.Phys.. 116. 8270-8275 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] K.Yagi, T.Taketsugu, K.Hirao: "A New analytic form of ab initio potential energy function : An application to H_2O"J.Chem.Phys.. 116. 3963-3966 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] H.Nakano, R.Uchiyama, K.Hirao: "Quasi-degenerate Perturbation Theory with General Multiconfiguration Self-Consistent Field Referance Functions"J.Comp.Chem.. 23. 1166-1175 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] Y.Nakano, Y.K.Choe, K.Hirao: "A CASCI-MRMP method based on Kohn-Sham orbitals"Mol.Phys (Davidson Special Issue). 100. 729-745 (2002)

    • Related Report
      2002 Annual Research Report

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Published: 2002-04-01   Modified: 2018-03-28  

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