| Year |
Citation |
Score |
| 2021 |
Tribedi S, Kitaura K, Nakajima T, Sunoj RB. On the question of steric repulsion versus noncovalent attractive interactions in chiral phosphoric acid catalyzed asymmetric reactions. Physical Chemistry Chemical Physics : Pccp. 23: 18936-18950. PMID 34612433 DOI: 10.1039/d1cp02499j |
0.675 |
|
| 2021 |
Hirao K, Nakajima T, Chan B. An improved Slater's transition state approximation. The Journal of Chemical Physics. 155: 034101. PMID 34293872 DOI: 10.1063/5.0059934 |
0.3 |
|
| 2020 |
Ratcliff LE, Dawson W, Fisicaro G, Caliste D, Mohr S, Degomme A, Videau B, Cristiglio V, Stella M, D'Alessandro M, Goedecker S, Nakajima T, Deutsch T, Genovese L. Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations. The Journal of Chemical Physics. 152: 194110. PMID 33687268 DOI: 10.1063/5.0004792 |
0.344 |
|
| 2020 |
Dawson W, Mohr S, Ratcliff LE, Nakajima T, Genovese L. Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding. Journal of Chemical Theory and Computation. PMID 32216343 DOI: 10.1021/Acs.Jctc.9B01152 |
0.363 |
|
| 2020 |
Yamaguchi K, Isobe H, Shoji M, Miyagawa K, Yamanaka S, Kawakami T, Nakajima T. Development of broken-symmetry (BS) methods in chemical reactions. A theoretical view of water oxidation in photosystem II and related systems Journal of Photochemistry and Photobiology a-Chemistry. 402: 112791. DOI: 10.1016/J.Jphotochem.2020.112791 |
0.316 |
|
| 2019 |
Yamaguchi K, Yamanaka S, Isobe H, Shoji M, Miyagawa K, Nakajima T, Kawakami T, Okumura M. Theoretical and computational investigations of geometrical, electronic and spin structures of the CaMn O (X=5, 6) cluster in the Kok cycle S (i=0-3) of oxygen evolving complex of photosystem II. Physiologia Plantarum. PMID 30847925 DOI: 10.1111/Ppl.12960 |
0.34 |
|
| 2019 |
Chan B, Kawashima Y, Dawson W, Katouda M, Nakajima T, Hirao K. A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized Fullerenes. Journal of Chemical Theory and Computation. PMID 30701966 DOI: 10.1021/Acs.Jctc.8B00981 |
0.325 |
|
| 2018 |
Yamaguchi K, Shoji M, Isobe H, Yamanaka S, Kawakami T, Yamada S, Katouda M, Nakajima T. Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II Molecular Physics. 116: 717-745. DOI: 10.1080/00268976.2018.1428375 |
0.323 |
|
| 2018 |
Shoji M, Isobe H, Shigeta Y, Nakajima T, Yamaguchi K. Nonadiabatic one-electron transfer mechanism for the O–O bond formation in the oxygen-evolving complex of photosystem II Chemical Physics Letters. 698: 138-146. DOI: 10.1016/J.Cplett.2018.02.056 |
0.356 |
|
| 2017 |
Maitra R, Nakajima T. Correlation effects beyond coupled cluster singles and doubles approximation through Fock matrix dressing. The Journal of Chemical Physics. 147: 204108. PMID 29195294 DOI: 10.1063/1.5000571 |
0.699 |
|
| 2017 |
Maitra R, Akinaga Y, Nakajima T. A coupled cluster theory with iterative inclusion of triple excitations and associated equation of motion formulation for excitation energy and ionization potential. The Journal of Chemical Physics. 147: 074103. PMID 28830188 DOI: 10.1063/1.4985916 |
0.701 |
|
| 2017 |
Shimazaki T, Kitaura K, Fedorov DG, Nakajima T. Group molecular orbital approach to solve the Huzinaga subsystem self-consistent-field equations. The Journal of Chemical Physics. 146: 084109. PMID 28249442 DOI: 10.1063/1.4976646 |
0.319 |
|
| 2017 |
Katouda M, Nakajima T. MPI/OpenMP hybrid parallel algorithm for resolution of identity second-order Møller-Plesset perturbation calculation of analytical energy gradient for massively parallel multicore supercomputers. Journal of Computational Chemistry. 38: 489-507. PMID 28133838 DOI: 10.1002/Jcc.24701 |
0.356 |
|
| 2017 |
Akinaga Y, Nakajima T. Two-Component Relativistic Equation-of-Motion Coupled-Cluster Methods for Excitation Energies and Ionization Potentials of Atoms and Molecules. The Journal of Physical Chemistry. A. 121: 827-835. PMID 28118002 DOI: 10.1021/Acs.Jpca.6B10921 |
0.406 |
|
| 2017 |
Sano S, Kawakami T, Yoshimura S, Shoji M, Yamanaka S, Okumura M, Nakajima T, Yamaguchi K. Ab initio computations of zero-field splitting parameters and effective exchange integrals for single-molecule magnets (Mn12- and Mn11Cr-acetate clusters) Polyhedron. 136: 159-169. DOI: 10.1016/J.Poly.2017.03.047 |
0.323 |
|
| 2016 |
Matsui T, Imamura Y, Osaka I, Takimiya K, Nakajima T. Analyses of Thiophene-Based Donor–Acceptor Semiconducting Polymers toward Designing Optical and Conductive Properties: A Theoretical Perspective Journal of Physical Chemistry C. 120: 8305-8314. DOI: 10.1021/Acs.Jpcc.5B05794 |
0.301 |
|
| 2016 |
Shoji M, Isobe H, Nakajima T, Yamaguchi K. Large-scale QM/MM calculations of the CaMn4O5 cluster in the oxygen-evolving complex of photosystem II: Comparisons with EXAFS structures Chemical Physics Letters. 658: 354-363. DOI: 10.1016/J.Cplett.2016.06.067 |
0.319 |
|
| 2016 |
Imamura Y, Kamiya M, Nakajima T. Theoretical study on spin-forbidden transitions of osmium complexes by two-component relativistic time-dependent density functional theory Chemical Physics Letters. 648: 60-65. DOI: 10.1016/J.Cplett.2016.01.018 |
0.319 |
|
| 2015 |
Shimazaki T, Nakajima T. Theoretical study of exciton dissociation through hot states at donor-acceptor interface in organic photocell. Physical Chemistry Chemical Physics : Pccp. 17: 12538-44. PMID 25898910 DOI: 10.1039/C5Cp00740B |
0.321 |
|
| 2015 |
Ootani Y, Akinaga Y, Nakajima T. Theoretical investigation of enantioselectivity of cage-like supramolecular assembly: the insights into the shape complementarity and host-guest interaction. Journal of Computational Chemistry. 36: 459-66. PMID 25565267 DOI: 10.1002/Jcc.23821 |
0.348 |
|
| 2015 |
Imamura Y, Kamiya M, Nakajima T. Two-component relativistic time-dependent density functional theory study on spin-forbidden transitions for metal polypyridyl complexes Chemical Physics Letters. 635: 152-156. DOI: 10.1016/J.Cplett.2015.06.057 |
0.31 |
|
| 2015 |
Shimazaki T, Nakajima T. Gaussian-based cutoff scheme on Hartree-Fock exchange term of dielectric-dependent potential Chemical Physics Letters. 634: 83-87. DOI: 10.1016/J.Cplett.2015.06.001 |
0.312 |
|
| 2012 |
Nakatsuka Y, Nakajima T. Relativistic diffusion Monte Carlo method: zeroth-order regular approximation-diffusion Monte Carlo method in a spin-free formalism. The Journal of Chemical Physics. 137: 154103. PMID 23083144 DOI: 10.1063/1.4757254 |
0.393 |
|
| 2011 |
Mizukami W, Nakajima T, Hirao K, Yanai T. A dual-level approach to four-component relativistic density-functional theory Chemical Physics Letters. 508: 177-181. DOI: 10.1016/J.Cplett.2011.04.031 |
0.369 |
|
| 2010 |
Kurashige Y, Nakajima T, Sato T, Hirao K. Efficient evaluation of the Coulomb force in the Gaussian and finite-element Coulomb method. The Journal of Chemical Physics. 132: 244107. PMID 20590181 DOI: 10.1063/1.3457363 |
0.328 |
|
| 2010 |
Nakatsuka Y, Nakajima T, Hirao K. Electron-nucleus cusp correction scheme for the relativistic zeroth-order regular approximation quantum Monte Carlo method. The Journal of Chemical Physics. 132: 174108. PMID 20459157 DOI: 10.1063/1.3418557 |
0.368 |
|
| 2010 |
Nakatsuka Y, Nakajima T, Nakata M, Hirao K. Relativistic quantum Monte Carlo method using zeroth-order regular approximation Hamiltonian. The Journal of Chemical Physics. 132: 054102. PMID 20136300 DOI: 10.1063/1.3298912 |
0.349 |
|
| 2009 |
Tsuji T, Onoda M, Otani Y, Ohwada T, Nakajima T, Hirao K. Theoretical study on the excited states of heteroarene chromophores: Comparison of calculated and experimental values Chemical Physics Letters. 473: 196-200. DOI: 10.1016/J.Cplett.2009.03.066 |
0.34 |
|
| 2008 |
Yui H, Nakajima T, Hirao K, Sawada T. Electron-enhanced vibrational spectroscopy: a theoretical approach. Analytical Sciences : the International Journal of the Japan Society For Analytical Chemistry. 24: 111-4. PMID 18187858 DOI: 10.2116/Analsci.24.111 |
0.323 |
|
| 2008 |
Tokura S, Sato T, Tsuneda T, Nakajima T, Hirao K. A dual-level state-specific time-dependent density-functional theory. Journal of Computational Chemistry. 29: 1187-97. PMID 18161684 DOI: 10.1002/Jcc.20871 |
0.382 |
|
| 2007 |
Kurashige Y, Nakajima T, Kurashige S, Hirao K, Nishikitani Y. Theoretical investigation of the excited states of coumarin dyes for dye-sensitized solar cells. The Journal of Physical Chemistry. A. 111: 5544-8. PMID 17539619 DOI: 10.1021/Jp0720688 |
0.399 |
|
| 2007 |
Kurashige Y, Nakajima T, Hirao K. Gaussian and finite-element Coulomb method for the fast evaluation of Coulomb integrals. The Journal of Chemical Physics. 126: 144106. PMID 17444700 DOI: 10.1063/1.2716638 |
0.318 |
|
| 2007 |
Yanai T, Harrison RJ, Nakajima T, Ishikawa Y, Hirao K. New implementation of molecular double point-group symmetry in four-component relativistic Gaussian-type spinors International Journal of Quantum Chemistry. 107: 1382-1389. DOI: 10.1002/Qua.21266 |
0.375 |
|
| 2006 |
Abe M, Nakajima T, Hirao K. The relativistic complete active-space second-order perturbation theory with the four-component Dirac Hamiltonian. The Journal of Chemical Physics. 125: 234110. PMID 17190550 DOI: 10.1063/1.2404666 |
0.422 |
|
| 2006 |
Nakajima T, Hirao K. A dual-level approach to density-functional theory. The Journal of Chemical Physics. 124: 184108. PMID 16709098 DOI: 10.1063/1.2198529 |
0.357 |
|
| 2006 |
Nakajima T, Hirao K. An approximate second-order Møller–Plesset perturbation approach for large molecular calculations Chemical Physics Letters. 427: 225-229. DOI: 10.1016/J.Cplett.2006.06.059 |
0.333 |
|
| 2005 |
Abe M, Mori S, Nakajima T, Hirao K. Electronic structures of PtCu, PtAg, and PtAu molecules: a Dirac four-component relativistic study Chemical Physics. 311: 129-137. DOI: 10.1016/J.Chemphys.2004.09.035 |
0.385 |
|
| 2005 |
Nakajima T, Hirao K. Recent Development of Relativistic Molecular Theory Monatshefte Fur Chemie. 136: 965-986. DOI: 10.1007/S00706-005-0304-0 |
0.371 |
|
| 2004 |
Nakajima T, Hirao K. Pseudospectral approach to relativistic molecular theory. The Journal of Chemical Physics. 121: 3438-45. PMID 15303907 DOI: 10.1063/1.1775791 |
0.342 |
|
| 2004 |
Hirata S, Yanai T, de Jong WA, Nakajima T, Hirao K. Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: applications to diatomic and triatomic hydrides. The Journal of Chemical Physics. 120: 3297-310. PMID 15268484 DOI: 10.1063/1.1639361 |
0.42 |
|
| 2004 |
Ishikawa Y, Yilmaz H, Yanai T, Nakajima T, Hirao K. Direct ab initio molecular dynamics study of CH3++Benzene Chemical Physics Letters. 396: 16-20. DOI: 10.1016/J.Cplett.2004.07.104 |
0.327 |
|
| 2004 |
Abe M, Yanai T, Nakajima T, Hirao K. A four-index transformation in Dirac's four-component relativistic theory Chemical Physics Letters. 388: 68-73. DOI: 10.1016/J.Cplett.2004.02.030 |
0.305 |
|
| 2003 |
Nakajima T. Relativistic Molecular Theory Bulletin of the Korean Chemical Society. 24: 809-811. DOI: 10.5012/Bkcs.2003.24.6.809 |
0.366 |
|
| 2003 |
Ikeda S, Nakajima T, Hirao K. A theoretical study of transition metal hydroxides: CuOH, AgOH and AuOH Molecular Physics. 101: 105-110. DOI: 10.1080/00268970210158696 |
0.393 |
|
| 2003 |
Nakajima T, Hirao K. Extended Douglas–Kroll transformations applied to the relativistic many-electron Hamiltonian Journal of Chemical Physics. 119: 4105-4111. DOI: 10.1063/1.1594173 |
0.353 |
|
| 2003 |
Paulovič J, Nakajima T, Hirao K, Lindh R, Malmqvist PÅ. Relativistic and correlated calculations on the ground and excited states of ThO Journal of Chemical Physics. 119: 798-805. DOI: 10.1063/1.1578053 |
0.357 |
|
| 2003 |
Fedorov DG, Nakajima T, Hirao K. An ab initio study of excited states of U and UF Journal of Chemical Physics. 118: 4970-4975. DOI: 10.1063/1.1545105 |
0.364 |
|
| 2003 |
Yui H, Nakajima T, Hirao K, Sawada T. Enhancement of the Stimulated Raman Scattering of Benzene-Toluene Mixtures under Strong Excitation Condition in the Liquid Phase Journal of Physical Chemistry A. 107: 968-973. DOI: 10.1021/Jp021993L |
0.309 |
|
| 2002 |
Nakajima T, Yanai T, Hirao K. Relativistic electronic structure theory. Journal of Computational Chemistry. 23: 847-60. PMID 12012361 DOI: 10.1002/Jcc.10059 |
0.42 |
|
| 2002 |
Nakajima T, Tsuneda T, Nakano H, Hirao K. Recent Advances In Electronic Structure Theory Journal of Theoretical and Computational Chemistry. 1: 109-136. DOI: 10.1142/S0219633602000105 |
0.348 |
|
| 2002 |
Abe M, Nakajima T, Hirao K. A theoretical study of the low-lying states of the AuSi molecule: An assignment of the excited A and D states Journal of Chemical Physics. 117: 7960-7967. DOI: 10.1063/1.1494981 |
0.394 |
|
| 2002 |
Paulovič J, Nakajima T, Hirao K, Seijo L. Third-order Douglas-Kroll ab initio model potential for actinide elements Journal of Chemical Physics. 117: 3597-3604. DOI: 10.1063/1.1483850 |
0.378 |
|
| 2002 |
Yanai T, Nakajima T, Ishikawa Y, Hirao K. A highly efficient algorithm for electron repulsion integrals over relativistic four-component Gaussian-type spinors Journal of Chemical Physics. 116: 10122-10128. DOI: 10.1063/1.1479351 |
0.333 |
|
| 2002 |
Nakajima T, Hirao K. Accurate relativistic Gaussian basis sets determined by the third-order Douglas–Kroll approximation with a finite-nucleus model Journal of Chemical Physics. 116: 8270-8275. DOI: 10.1063/1.1470496 |
0.359 |
|
| 2002 |
Ishikawa Y, Nakajima T, Yanai T, Hirao K. Ab initio direct molecular dynamics study of the fragmentation of F(H2O) complex generated by photodetachment of F−(H2O) anion complex Chemical Physics Letters. 363: 458-464. DOI: 10.1016/S0009-2614(02)01207-1 |
0.314 |
|
| 2002 |
Tsuchiya T, Nakajima T, Hirao K, Seijo L. A third-order Douglas-Kroll ab initio model potential for the lanthanides Chemical Physics Letters. 361: 334-340. DOI: 10.1016/S0009-2614(02)00953-3 |
0.393 |
|
| 2001 |
Yanai T, Iikura H, Nakajima T, Ishikawa Y, Hirao K. A new implementation of four-component relativistic density functional method for heavy-atom polyatomic systems Journal of Chemical Physics. 115: 8267-8273. DOI: 10.1063/1.1412252 |
0.402 |
|
| 2001 |
Tsuchiya T, Abe M, Nakajima T, Hirao K. Accurate relativistic Gaussian basis sets for H through Lr determined by atomic self-consistent field calculations with the third-order Douglas–Kroll approximation Journal of Chemical Physics. 115: 4463-4472. DOI: 10.1063/1.1390515 |
0.398 |
|
| 2001 |
Motegi K, Nakajima T, Hirao K, Seijo L. The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian Journal of Chemical Physics. 114: 6000-6006. DOI: 10.1063/1.1356735 |
0.428 |
|
| 2001 |
Yanai T, Nakajima T, Ishikawa Y, Hirao K. A new computational scheme for the Dirac–Hartree–Fock method employing an efficient integral algorithm Journal of Chemical Physics. 114: 6526-6538. DOI: 10.1063/1.1356012 |
0.384 |
|
| 2001 |
Nakano H, Nakajima T, Tsuneda T, Hirao K. Research activities of the theoretical chemistry group at the University of Tokyo Journal of Molecular Structure-Theochem. 573: 91-128. DOI: 10.1016/S0166-1280(01)00546-2 |
0.328 |
|
| 2001 |
Yanagisawa S, Nakajima T, Tsuneda T, Hirao K. The relativistic effect on energies of light elements: a RESC-BOP study Journal of Molecular Structure-Theochem. 537: 63-70. DOI: 10.1016/S0166-1280(00)00662-X |
0.38 |
|
| 2001 |
Fedorov DG, Nakajima T, Hirao K. Analytic gradient for the relativistic elimination of small components (RESCs) approach Chemical Physics Letters. 335: 183-187. DOI: 10.1016/S0009-2614(01)00023-9 |
0.362 |
|
| 2000 |
Nakajima T, Koga K, Hirao K. Theoretical study of valence photoelectron spectrum of OsO4: A spin-orbit RESC-CASPT2 study Journal of Chemical Physics. 112: 10142-10148. DOI: 10.1063/1.481654 |
0.322 |
|
| 2000 |
Nakajima T, Hirao K. The higher-order Douglas–Kroll transformation Journal of Chemical Physics. 113: 7786-7789. DOI: 10.1063/1.1316037 |
0.32 |
|
| 2000 |
Nakajima T, Hirao K. Numerical illustration of third-order Douglas–Kroll method: atomic and molecular properties of superheavy element 112 Chemical Physics Letters. 329: 511-516. DOI: 10.1016/S0009-2614(00)01035-6 |
0.31 |
|
| 1999 |
Choe Y, Nakajima T, Hirao K, Lindh R. Theoretical Study Of The Electronic Ground State Of Iron(Ii) Porphine. Ii Journal of Chemical Physics. 111: 3837-3845. DOI: 10.1063/1.479687 |
0.36 |
|
| 1999 |
Nakajima T, Nakatsuji H. Energy gradient method for the ground, excited, ionized, and electron-attached states calculated by the SAC (symmetry-adapted cluster)/SAC–CI (configuration interaction) method Chemical Physics. 242: 177-193. DOI: 10.1016/S0301-0104(99)00004-X |
0.306 |
|
| 1999 |
Nakajima T, Yamashita K. Ab initio study of aluminum chemical vapor deposition from dimethylaluminum hydride: a gas phase reaction mechanism Journal of Molecular Structure-Theochem. 490: 155-166. DOI: 10.1016/S0166-1280(99)00096-2 |
0.303 |
|
| 1999 |
Nakajima T, Suzumura T, Hirao K. A new relativistic scheme in Dirac–Kohn–Sham theory Chemical Physics Letters. 304: 271-277. DOI: 10.1016/S0009-2614(99)00304-8 |
0.376 |
|
| 1999 |
Nakajima T, Hirao K. A new relativistic theory: a relativistic scheme by eliminating small components (RESC) Chemical Physics Letters. 302: 383-391. DOI: 10.1016/S0009-2614(99)00150-5 |
0.362 |
|
| 1999 |
Nakajima T, Nakatsuji H. Second-order perturbative approximation to the SAC/SAC-CI method Chemical Physics Letters. 300: 1-8. DOI: 10.1016/S0009-2614(98)01363-3 |
0.391 |
|
| 1999 |
Suzumura T, Nakajima T, Hirao K. Ground-state properties of MH, MCl, and M2 (M=Cu, Ag, and Au) calculated by a scalar relativistic density functional theory International Journal of Quantum Chemistry. 75: 757-766. DOI: 10.1002/(Sici)1097-461X(1999)75:4/5<757::Aid-Qua42>3.0.Co;2-R |
0.392 |
|
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