Publication

Refreed Papers
  1. "Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity"
    William Dawson, Augustin Degomme, Martina Stella, Takahito Nakajima, Laura E. Ratcliff, Luigi Genovese
    WIREs Comput Mol Sci. e1574 (2021).
    10.1002/wcms.1574
  2. "Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding"
    H. T. Henry Chan, Marc A. Moesser, Rebecca K. Walters, Tika R. Malla, Rebecca M. Twidale, Tobias John, Helen M. Deeks, Tristan Johnston-Wood, Victor Mikhailov, Richard B. Sessions, William Dawson, Eidarus Salah, Petra Lukacik, Claire Strain-Damerell, C. David Owen, Takahito Nakajima, Katarzyna Świderek, Alessio Lodola, Vicent Moliner, David R. Glowacki, James Spencer, Martin A. Walsh, Christopher J. Schofield, Luigi Genovese, Deborah K. Shoemark, Adrian J. Mulholland, Fernanda Duarte, and Garrett M. Morris
    Chem. Sci., (2021).
    10.1039/D1SC03628A
  3. "Dynamic Symmetry Conversion in Mixed-Halide Hybrid Perovskite upon Illumination"
    Satoshi Tominaka, Izuru Karimata, Takahide Matsuoka, Moeri Sakamoto, Takahito Nakajima, Koji Ohara, and Takashi Tachikawa
    ACS Energy Lett. 6, 3858–3863 (2021).
    10.1021/acsenergylett.1c01798
    プレスリリース (2021-10-19)
  4. "DFT Study of α-Keggin-type Iso-polyoxotungstate Anions [HnW12O40](8–n)– (n =1–4): Can [H4W12O40]4– Exist?"
    Kazuo Eda, Masahiko Akune, Chie Yasuma, Hiroki Hotta, Toshiyuki Osakai, and Takahito Nakajima
    Inorg. Chem. 60, 15336–15342 (2021).
    10.1021/acs.inorgchem.1c01962
  5. "Spin-Crossover-Triggered Linkage Isomerization by the Pedal-like Motion of the Azobenzene Ligand in a Neutral Heteroleptic Iron(III) Complex"
    Atsuhiro Miyawaki, Kazuo Eda, Tomoyuki Mochida, Takahiro Sakurai, Hitoshi Ohta, Takahito Nakajima, and Kazuyuki Takahashi
    Inorg. Chem. 60, 12735–12739 (2021).
    10.1021/acs.inorgchem.1c02358
  6. "Theoretical Study of Proton Tunneling in the Imidazole–Imidazolium Complex"
    Łukasz Boda, Marek Boczar, Marek J. Wójcik, and Takahito Nakajima
    J. Phys. Chem. A, 125, 6902–6912 (2021).
    10.1021/acs.jpca.1c02972
  7. "An improved Slater’s transition state approximation"
    Kimihiko Hirao, Takahito Nakajima, and Bun Chan
    J. Chem. Phys., 155, 034101 (2021).
    10.1063/5.0059934
  8. "On the question of steric repulsion versus noncovalent attractive interactions in chiral phosphoric acid catalyzed asymmetric reactions"
    Soumi Tribedi, Kazuo Kitaura, Takahito Nakajima, and Raghavan B. Sunoj
    Phys. Chem. Chem. Phys., 23, 18936–18950 (2021).
    10.1039/D1CP02499J
  9. "Attenuation of Redox Switching and Rectification in Azulenequinones/Hydroquinones after B and N Doping: A First-Principles Investigation"
    E.-A. Haidar, S. A. Tawfik, C. Stampfl, K. Hirao, K. Yoshizawa, T. Nakajima, K. A. Soliman, and A. M. El-Nahas
    Adv. Theory Simul., 4, 2000203 (2021).
    10.1002/adts.202000203
  10. "Relative stability among intermediate structures in S2 state of CaMn4O5 cluster in PSII by using hybrid-DFT and DLPNO-CC methods and evaluation of magnetic interactions between Mn ions"
    K. Miyagawa, T. Kawakami, Y. Suzuki, H. Isobe, M. Shoji, S. Yamanaka, M. Okumura, T. Nakajima, and K. Yamaguchi
    J. Photochem. Photobiol. A Chem., 405, 112923 (2021).
    10.1016/j.jphotochem.2020.112923
  11. "Doubly Occupied Pair Coupled Cluster F12 Approach"
    Stanislav Kedžuch, Ján Šimunek, Matej Veis, and Jozef Noga
    J. Chem. Theory Comput., 16, 7372–7380 (2020).
    10.1021/acs.jctc.0c00659
  12. "Core-Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of the Kohn–Sham Density Functional Theory with Long-Range Corrected Functionals"
    K. Hirao, T. Nakajima, B. Chan, J.-W. Song, and H.-S. Bae
    J. Phys. Chem. A, 124, 10482–10494 (2020).
    10.1021/acs.jpca.0c07087
  13. "Development of broken-symmetry (BS) methods in chemical reactions. A theoretical view of water oxidation in photosystem II and related systems"
    K. Yamaguchi, H. Isobe, M. Shoji, K. Miyagawa, S. Yamanaka, T. Kawakami, and T. Nakajima
    J. Photochem. Photobiol. A Chem., 402, 112791 (2020).
    10.1016/j.jphotochem.2020.112791
  14. "A comparison of the hydrogen bond interaction dynamics in the adenine and thymine crystals: BOMD and spectroscopic study"
    M. Z. Brela, O. Klimas, M. Boczar, T. Nakajima, and M. J. Wójcik
    Spectrochim. Acta A Mol. Biomol. Spectrosc., 237, 118398 (2020).
    10.1016/j.saa.2020.118398
  15. "Domain-based local pair natural orbital CCSD(T) calculations of strongly correlated electron systems: Examination of dynamic equilibrium models based on multiple intermediates in S1 state of photosystem II"
    K. Miyagawa, T. Kawakami, Y. Suzuki, H. Isobe, M. Shoji, S. Yamanaka, M. Okumura, T. Nakajima, and K. Yamaguchi
    Mol. Phys., 118, e1666171 (2020).
    10.1080/00268976.2019.1666171
  16. "Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations"
    L. E. Ratcliff, W. Dawson, G. Fisicaro, D. Caliste, S. Mohr, A. Degomme, B. Videau, V. Cristiglio, M. Stella, M. D’Alessandro, S. Goedecker, T. Nakajima, T. Deutsch, and L. Genovese
    J. Chem. Phys., 152, 194110 (2020).
    10.1063/5.0004792
  17. "NWChem: Past, present, and future"
    E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison
    J. Chem. Phys., 152, 184102 (2020).
    10.1063/5.0004997
  18. "Designing a bioremediator: mechanistic models guide cellular and molecular specialization"
    M. Zaccaria, W. Dawson, V. Cristiglio, M. Reverberi, L. E. Ratcliff, T. Nakajima, L. Genovese, and B. Momeni
    Curr. Opin. Biotechnol., 62, 98–105 (2020).
    10.1016/j.copbio.2019.09.006
  19. "Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding"
    W. Dawson, S. Mohr, L. E. Ratcliff, T. Nakajima, and L. Genovese
    J. Chem. Theory Comput., 16, 2952–2964 (2020).
    10.1021/acs.jctc.9b01152
  20. "Quantum mechanical/molecular mechanical trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory."
    N. Minezawa and T. Nakajima
    J. Chem. Phys. 152, 024119 (2020).
    10.1063/1.5132879
  21. "Electron dynamics method using a locally projected group diabatic Fock matrix for molecules and aggregates."
    T. Yonehara and T. Nakajima
    Chem. Phys. 528, 110508 (2020).
    10.1016/j.chemphys.2019.110508
  22. "Comparison of the Hydrogen Bond Interaction Dynamics in the Guanine and Cytosine Crystals: Ab Initio Molecular Dynamics and Spectroscopic Study"
    M. Z. Brela, O. Klimas, E. Surmiak, M. Boczar, T. Nakajima, and M. J. Wójcik
    J. Phys. Chem. A, 123, 10757–10763 (2019).
    10.1021/acs.jpca.9b09655
  23. "IR Spectra of Crystalline Nucleobases: Combination of Periodic Harmonic Calculations with Anharmonic Corrections Based on Finite Models"
    K. B. Beć, J. Grabska, M. A. Czarnecki, C. W. Huck, M. J. Wójcik, T. Nakajima, and Y. Ozaki
    J. Phys. Chem. B, 123, 10001–10013 (2019).
    10.1021/acs.jpcb.9b06285
  24. "Domain-based local pair natural orbital CCSD(T) calculations of fourteen different S2 intermediates for water oxidation in the Kok cycle of OEC of PSII. Re-visit to one LS-two HS model for the S2 state."
    K. Miyagawa, H. Isobe, T. Kawakami, M. Shoji, S. Yamanaka, M. Okumura, T. Nakajima, and K. Yamaguchi
    Chem. Phys. Lett. 734, 136731 (2019).
    10.1016/j.cplett.2019.136731
  25. "Domain-based local pair natural orbital CCSD(T) calculations of six different S1 structures of oxygen evolving complex of photosystem II. Proposal of multi-intermediate models for the S1 state."
    K. Miyagawa, T. Kawakami, H. Isobe, M. Shoji, S. Yamanaka, K. Nakatani, M. Okumura, T. Nakajima, and K. Yamaguchi
    Chem. Phys. Lett. 732, 136660 (2019).
    10.1016/j.cplett.2019.136660
  26. "Domain-based local pair natural orbital CCSD(T) calculations of strongly correlated electron systems: Examination of dynamic equilibrium models based on multiple intermediates in S1 state of photosystem II."
    K. Miyagawa, T. Kawakami, Y. Suzuki, H. Isobe, M. Shoji, S. Yamanaka, M. Okumura, T. Nakajima, and K. Yamaguchi
    Mol. Phys. 1666171 (2019).
    10.1080/00268976.2019.1666171
  27. "Quantum-mechanical study of energies, structures and vibrational spectra of the HF complexed with dimethyl ether."
    L. Boda, M. Boczar, M. Z. Brela, M. J. Wojcik, and T. Nakajima
    Chem. Phys. Lett. 731, 136590 (2019).
    10.1016/j.cplett.2019.07.018
  28. "Electronic transport investigation of redox-switching of azulenequinones/hydroquinones via first-principles studies."
    E. A. Haidar, S. A. Tawfik, C. Stampfl, K. Hirao, K. Yoshizawa, S. H. El-Demerdash, T. Nakajima, and A. M. El-Nahas
    Phys. Chem. Chem. Phys. 21, 17859–17867 (2019).
    10.1039/c9cp03233a
  29. "Trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory"
    N. Minezawa and T. Nakajima
    J. Chem. Phys. 150, 204120 (2019).
    10.1063/1.5096217
  30. "Theoretical and computational investigations of geometrical, electronic and spin structures of the CaMn4OX (X=5, 6) cluster in the Kok cycle Si (i = 0–3) of oxygen evolving complex of photosystem II"
    K. Yamaguchi, S. Yamanaka, H. Isobe, M. Shoji, K. Miyagawa, T. Nakajima, T. Kawakami, and M. Okumura
    Physiol. Plant. 166, 44–59 (2019).
    10.1111/ppl.12960
  31. "A simple model for relative energies of all fullerenes reveals the interplay between intrinsic resonance and structural deformation effects in medium-sized fullerenes"
    B. Chan, Y. Kawashima, W. Dawson, M. Katouda, T. Nakajima, and K. Hirao
    J. Chem. Theory Comput. 15, 1255–1264 (2019).
    10.1021/acs.jctc.8b00981
  32. "Antisymmetrized geminal powers with larger chemical basis sets"
    W. Uemura and T. Nakajima
    Phys. Rev. A 99, 012519 (2019).
    10.1103/physreva.99.012519
  33. "UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2O2(NHCHCO2)4: Scope and applicability of Heisenberg model"
    T. Kawakami, K. Miyagawa, S. Sharma, T. Saito, M. Shoji, S. Yamada, S. Yamanaka, M. Okumura, T. Nakajima, and K. Yamaguchi
    J. Comput. Chem. 40, 333–341 (2019).
    10.1002/jcc.25602
  34. "Towards accurate infrared spectral density of weak H-bonds in absence of relaxation mechanisms"
    N. Rekik, S. Salman, U. Farooq, T. Nakajima, M. J. Wojcik, and P. Blaise
    Spectrochim. Acta, Part A 207, 197–208 (2019).
    10.1016/j.saa.2018.09.003
  35. "A path integral molecular dynamics study on intermolecular hydrogen bond of acetic acid-arsenic acid anion and acetic acid-phosphoric acid anion clusters"
    Y. Kawashima, K. Sawada, T. Nakajima, and M. Tachikawa
    J. Comput. Chem. 40, 172–180 (2019).
    10.1002/jcc.25562
  36. "High-throughput screening of perovskite oxynitride and oxide materials for visible-light photocatalysis"
    K. Sawada and T. Nakajima
    APL Mater. 6, 101103 (2018).
    10.1063/1.5041784
  37. "Proton dynamics in crystalline tropolone studied by Born–Oppenheimer molecular simulations"
    M. Z. Brela, M. J. Wojcik, M. Boczar, L. J. Witek, T. Yonehara, T. Nakajima, and Y. Ozaki
    Chem. Phys. Lett. 707, 54–60 (2018).
    10.1016/j.cplett.2018.07.026
  38. "Study of hydrogen bond dynamics in Nylon 6 crystals using IR spectroscopy and molecular dynamics focusing on the differences between α and γ crystal forms"
    M. Z. Brela, M. J. Wojcik, M. Boczar, E. Onishi, H. Sato, T. Nakajima, and Y. Ozaki
    Int. J. Quantum Chem. 118, e25595 (2018).
    10.1002/qua.25595
  39. "Concerted mechanism of water insertion and O2 release during the S4 to S0 transition of the oxygen-evolving complex in photosystem II"
    M. Shoji, H. Isobe, Y. Shigeta, T. Nakajima, and K. Yamaguchi
    J. Phys. Chem. B 122, 6491–6502 (2018).
    10.1021/acs.jpcb.8b03465
  40. "Relative stability between the manganese hydroxide- and oxo-models for water oxidation by CCSD, DMRG CASCI, CASSCF, CASPT2 and CASDFT methods; Importance of static and dynamical electron correlation effects for OEC of PSII"
    T. Kawakami, K. Miyagawa, H. Isobe, M. Shoji, S. Yamanaka, M. Katouda, T. Nakajima, K. Nakatani, M. Okumura, and K. Yamaguchi
    Chem. Phys. Lett. 705, 85–91 (2018).
    10.1016/j.cplett.2018.05.046
  41. "Theoretical study on mesoscopic-size impurity effects in the charge separation process of organic photocells"
    T. Shimazaki, M. Tashiro, and T. Nakajima
    Phys. Chem. Chem. Phys. 20, 14846–14854 (2018).
    10.1039/c7cp08125a
  42. "Spectroscopic study of uracil, 1-methyluracil and 1-methyl-4-thiouracil: Hydrogen bond interactions in crystals and ab-initio molecular dynamics"
    M. Z. Brela, M. Boczar, L. M. Malec, M. J. Wojcik, and T. Nakajima
    Spectrochim. Acta, Part A 197, 194–201 (2018).
    10.1016/j.saa.2018.01.050
  43. "Nonadiabatic one-electron transfer mechanism for the O-O bond formation in the oxygen-evolving complex of photosystem II"
    M. Shoji, H. Isobe, Y. Shigeta, T. Nakajima, and K. Yamaguchi
    Chem. Phys. Lett. 698, 138–146 (2018).
    10.1016/j.cplett.2018.02.056
  44. "Massively parallel sparse matrix function calculations with NTPoly"
    W. Dawson and T. Nakajima
    Comput. Phys. Comm. 225, 154–165 (2018).
    10.1016/j.cpc.2017.12.010
  45. "Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II"
    K. Yamaguchi, M. Shoji, H. Isobe, S. Yamanaka, T. Kawakami, S. Yamada, M. Katouda, and T. Nakajima
    Mol. Phys. 116, 717–745 (2018).
    10.1080/00268976.2018.1428375
  46. "The Born–Oppenheimer molecular simulations of infrared spectra of crystalline poly-(R)-3-hydroxybutyrate with analysis of weak C-H⋯O=C hydrogen bonds"
    M. Z. Brela, M. Boczar, M. J. Wojcik, H. Sato, T. Nakajima, and Y. Ozaki
    Chem. Phys. Lett. 678, 112–118 (2017).
    10.1016/j.cplett.2017.04.040
  47. "Efficient computation of sparse matrix functions for large-scale electronic structure calculations: The Chess library"
    S. Mohr, W. Dawson, M. Wagner, D. Caliste, T. Nakajima, and L. Genovese
    J. Chem. Theory Comput. 13, 4684–4698 (2017).
    10.1021/acs.jctc.7b00348
  48. "Can electron-rich oxygen (O2−) withdraw electrons from metal centers? A DFT study on oxoanion-caged polyoxometalates"
    A. Takazaki, K. Eda, T. Osakai, and T. Nakajima
    J. Phys. Chem. A 121, 7684–7689 (2017).
    10.1021/acs.jpca.7b05950
  49. "Ab initio computations of zero-field splitting parameters and effective exchange integrals for single-molecule magnets (Mn12- and Mn11Cr-acetate clusters)"
    S. Sano, T. Kawakami, S. Yoshimura, M. Shoji, S. Yamanaka, M. Okumura, T. Nakajima, and K. Yamaguchi
    Polyhedron 136, 159–169 (2017).
    10.1016/j.poly.2017.03.047
  50. "Correlation effects beyond coupled cluster singles and doubles approximation through Fock matrix dressing"
    R. Maitra and T. Nakajima
    J. Chem. Phys. 147, 204108 (2017).
    10.1063/1.5000571
  51. "Discovery of Pb-free Perovskite solar cells via high-throughput simulation on the K computer"
    T. Nakajima and K. Sawada
    J. Phys. Chem. Lett. 8, 4826–4831 (2017).
    10.1021/acs.jpclett.7b02203
    プレスリリースされました (2017/10/5) 「京」でペロブスカイト太陽電池の新材料候補を発見-膨大な数から適切な材料を効率よく探し出す-
  52. "Full-valence density matrix renormalisation group calculations on meta-benzyne based on unrestricted natural orbitals. Revisit of seamless continuation from broken-symmetry to symmetry-adapted models for diradicals"
    T. Kawakami, T. Saito, S. Sharma, S. Yamanaka, S. Yamada, T. Nakajima, M. Okumura, and K. Yamaguchi
    Mol. Phys. 115, 2267–2284 (2017).
    10.1080/00268976.2017.1337251
  53. "UNO DMRG CASCI calculations of effective exchange integrals for m-phenylene-bis-methylene spin clusters"
    T. kawakami, S. Sano, T. Saito, S. Sharma, M. Shoji, S. Yamada, Y. Takano, S. Yamanaka, M. Okumura, T. Nakajima, and K. Yamaguchi
    Mol. Phys. 115, 2154–2167 (2017).
    10.1080/00268976.2017.1301586
  54. "A quantum dynamics method for excited electrons in molecular aggregate system using a group diabatic Fock matrix"
    T. Yonehara and T. Nakajima
    J. Chem. Phys. 147, 074110 (2017).
    10.1063/1.4998746
  55. "A coupled cluster theory with iterative inclusion of triple excitations and associated equation of motion formulation for excitation energy and ionization potential"
    R. Maitra, Y. Akinaga, and T. Nakajima
    J. Chem. Phys. 147, 074103 (2017).
    10.1063/1.4985916
  56. "Large-scale QM/MM calculations of the CaMn4O5 cluster in the S3 state of the oxygen evolving complex of photosystem II. Comparison between water-inserted and no water-inserted structures"
    M. Shoji, H. Isobe, T. Nakajima, Y. Shigeta, M. Suga, F. Akita, J.-R. Shen, and K. Yamaguchi
    Faraday Discuss. 198, 83–116 (2017).
    10.1039/c6fd00230g
  57. "A theoretical study on hot charge-transfer states and dimensional effects of organic photocells based on an ideal diode model"
    T. Shimazaki and T. Nakajima
    Phys. Chem. Chem. Phys. 19, 12517–12526 (2017).
    10.1039/c7cp01455d
  58. "An extrapolation scheme for solid-state NMR chemical shift calculations"
    T. Nakajima
    Chem. Phys. Lett. 677, 99–106 (2017).
    10.1016/j.cplett.2017.04.013
  59. "Group molecular orbital approach to solve the Huzinaga subsystem self-consistent-field equations"
    T. Shimazaki, K. Kitaura, D. G. Fedorov, and T. Nakajima
    J. Chem. Phys. 146, 084109 (2017).
    10.1063/1.4976646
  60. "MPI/OpenMP hybrid parallel algorithm for resolution of identity second-order Møller–Plesset perturbation calculation of analytical energy gradient for massively parallel multicore supercomputers"
    M. Katouda and T. Nakajima
    J. Comput. Chem. 38, 489–507 (2017).
    10.1002/jcc.24701
  61. "Two-component relativistic equation-of-motion coupled-cluster methods for excitation energies and ionization potentials of atoms and molecules"
    Y. Akinaga and T. Nakajima
    J. Phys. Chem. A 121, 827–835 (2017).
    10.1021/acs.jpca.6b10921
  62. "Infrared spectroscopy and Born–Oppenheimer molecular dynamics simulation study on deuterium substitution in the crystalline benzoic acid"
    M. Glug, M. Z. Brela, M. Boczar, A. M. Turek, L. Boda, M. J. Wojcik, T. Nakajima, and Y. Ozaki
    J. Phys. Chem. B 121, 479–489 (2017).
    10.1021/acs.jpcb.6b10617
  63. "Electrical anharmonicity in hydrogen bonded systems: Complete interpretation of the IR spectra of the Cl–H stretching band in the gaseous (CH3)2O…HCl complex
    N. Rekik, J. Suleiman, P. Blaise, M. J. Wojcik, H. T. Flakus, and T. Nakajima
    Phys. Chem. Chem. Phys. 19, 5917–5931 (2017).
    10.1039/c7cp00165g
  64. "Massively parallel algorithm and implementation of RI-MP2 energy calculation for peta-scale many-core supercomputers"
    M. Katouda, A. Naruse, Y. Hirano, and T. Nakajima
    J. Comput. Chem. 37, 2623–2633 (2016).
    10.1002/jcc.24491
  65. "Application of the dielectric-dependent screened exchange potential approach to organic photocell materials"
    T. Shimazaki, T. Nakajima
    Phys. Chem. Chem. Phys. 18, 27554–27563 (2016).
    10.1039/c6cp04863c
  66. "Spectroscopic and computational study of acetic acid and its cyclic dimer in the near-infrared region"
    K. B. Bec, Y. Futami, M. J. Wojcik, T. Nakajima, Y. Ozaki
    J. Phys. Chem. A 120, 6170–6183 (2016).
    10.1021/acs.jpca.6b04470
  67. "Large-scale QM/MM calculations of the CaMn4O5 cluster in the oxygen-evolving complex of photosystem II: Comparisons with EXAFS structures"
    M. Shoji, H. Isobe, T. Nakajima, K. Yamaguci
    Chem. Phys. Lett. 658, 354–363 (2016).
    10.1016/j.cplett.2016.06.067
  68. "Theoretical study on the cooperative exciton dissociation process based on dimensional and hot charge-transfer state effects in an organic photocell"
    T. Shimazaki, T. Nakajima
    J. Chem. Phys. 144, 234906 (2016).
    10.1063/1.4953905
  69. "Analyses of thiophene-based donor-acceptor semiconducting polymers toward designing optical and conductive properties: A theoretical perspective"
    T. Matsui, Y. Imamura, I. Osaka, K. Takimiya, T. Nakajima
    J. Phys. Chem. C 120, 8305–8314 (2016).
    10.1021/acs.jpcc.5b05794
  70. "Theoretical study on spin-forbidden transitions of osmium complexes by two-component relativistic time-dependent density functional theory"
    Y. Imamura, M. Kamiya, T. Nakajima
    Chem. Phys. Lett. 648, 60–65 (2016).
    10.1016/j.cplett.2016.01.018
  71. "Gaussian-based range-separation approach on Hartree–Fock exchange interaction and second-order perturbation theory"
    T. Shimazaki, T. Nakajima
    Chem. Phys. Lett. 647, 132–138 (2015).
    10.1016/j.cplett.2015.12.069
  72. "From C60 to infinity: large-scale quantum chemistry calculations of the heats of formation of higher fullerenes"
    B. Chan, Y. Kawashima, M. Katouda, T. Nakajima, K. Hirao
    J. Am. Chem. Soc. 138, 1420–1429 (2015).
    10.1021/jacs.5b12518
  73. "Full geometry optimizations of the CaMn4O4 model cluster for the oxygen evolving complex of photosystem II"
    M. Shoji, H. Isobe, T. Nakajima, K. Yamaguchi
    Chem. Phys. Lett. 640, 23–30 (2015).
    10.1016/j.cplett.2015.10.006
  74. "Two-component relativistic time-dependent density functional theory study on spin-forbidden transitions for metal polypyridyl complexes"
    Y. Imamura, M. Kamiya, T. Nakajima
    Chem. Phys. Lett. 635, 152–156 (2015).
    10.1016/j.cplett.2015.06.057
  75. "Gaussian-based cutoff scheme on Hartree–Fock exchange term of dielectric-dependent potential"
    T. Shimazaki, T. Nakajima
    Chem. Phys. Lett. 634, 83–87 (2015).
    10.1016/j.cplett.2015.06.001
  76. "How can we understand Au8 cores and entangled ligands of selenolate- and thiolate-protected gold nanoclusters Au24(ER)20 and Au20(ER)16 (E = Se, S; R = Ph, Me)? A theoretical study"
    N. Takagi, K. Ishimura, M. Matsui, R. Fukuda, T. Matsui, T. Nakajima., M. Ehara, S. Sakaki
    J. Am. Chem. Soc. 137, 8593–8602 (2015).
    10.1021/jacs.5b04337
  77. "Theoretical study of exciton dissociation through hot states at donor-acceptor interface in organic photocell"
    T. Shimazaki, T. Nakajima
    Phys. Chem. Chem. Phys. 17, 12538 (2015).
    10.1039/c5cp00740b
  78. "Theoretical study of a screened Hartree–Fock exchange potential using position-dependent atomic dielectric constants"
    T. Shimazaki, T. Nakajima
    J. Chem. Phys. 142, 074109 (2015).
    10.1063/1.4908061
  79. "Large scale QM/MM calculations of oxygen evolving complex of photosystem II. Elucidation of hydrogen bonding networks for proton transfer and water inlet channels for water oxidation"
    M. Shoji, H. Isobe, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen, T. Nakajima, K. Yamaguchi
    Advances in Quantum Chemistry 70, 325–413 (2015).
    10.1016/bs.aiq.2014.10.001
  80. "Theoretical investigation of enantioselectivity of cage-like supramolecular assembly: The insights into the shape complementarity and host–guest interaction"
    Y. Ootani, Y. Akinaga, T. Nakajima
    J. Comput. Chem. 36, 459–466 (2015).
    10.1002/jcc.23821
  81. "Theoretical modelling of biomolecular systems I. Large-scale QM/MM calculations of hydrogen-bonding networks of the oxygen evolving complex of photosystem II"
    M. Shoji, H. Isobe, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen, T. Nakajima, K. Yamaguchi
    Mol. Phys. 113, 359–384 (2015).
    10.1080/00268976.2014.960021
  82. "A Basic Germanodecatungstate with a −7 Charge: Efficient Chemoselective Acylation of Primary Alcohols"
    K. Sugahara, N. Satake, K. Kamata, T. Nakajima, N. Mizuno
    Angew. Chem. Int. Ed. 53, 13248–13252 (2014).
    10.1002/anie.201405212
  83. "Dielectric-dependent screened Hartree–Fock exchange potential and Slater-formula with Coulomb-hole interaction for energy band structure calculations"
    T. Shimazaki, T. Nakajima
    J. Chem. Phys. 141, 114109 (2014).
    10.1063/1.4895623
  84. "Effects of heteroatoms on electronic states of divanadium-substituted γ-Keggin-type polyoxometalates"
    K. Uehara, T. Miyachi, T. Nakajima, N. Mizuno
    Inorg. Chem. 53, 3907–3918 (2014).
    10.1021/ic5005209
  85. "Range-separation density-fitting band structure calculation with gaussian auxiliary function"
    T. Shimazaki, T. Kosugi, T. Nakajima
    J. Phys. Soc. Jpn. 83, 054702 (2014).
    10.7566/jpsj.83.054702
  86. "MPI/OpenMP hybrid parallel algorithm of resolution of identity second-order Møller–Plesset perturbation calculation for massively parallel multicore supercomputers"
    M. Katouda, T. Nakajima
    J. Chem. Theory Comput. 9, 5373–5380 (2013).
    10.1021/ct400795v
  87. "Relativistic diffusion Monte Carlo method: Zeroth-order regular approximation-diffusion Monte Carlo method in a spin-free formalism"
    Y. Nakatsuka, T. Nakajima
    J. Chem. Phys. 137, 154103 (2012).
    10.1063/1.4757254
  88. "A new computational scheme for the spin-orbit part of zero-field splitting tensor"
    T. Yoshizawa, T. Nakajima
    Chem. Phys. Lett. 549, 108–112 (2012).
    10.1016/j.cplett.2012.08.045
  89. "Enhanced catalytic activity on titanosilicate molecular sieves controlled by cation-π interactions"
    Y. Kuwahara, K. Nishizawa, T. Nakajima, T. Kamegawa, K. Mori, H. Yamashita
    J. Am. Chem. Soc. 133, 12462–12465 (2011).
    10.1021/ja205699d
  90. "Second-order generalized unrestricted Møller–Plesset perturbation theory for the spin-orbit part of zero-field splitting tensors"
    T. Yoshizawa, T. Nakajima
    Chem. Phys. Lett. 515, 296–301 (2011).
    10.1016/j.cplett.2011.09.018
  91. "A dual-level approach to four-component relativistic density-functional theory"
    W. Mizukami, T. Nakajima, K. Hirao, T. Yanai
    Chem. Phys. Lett. 508, 177–181 (2011).
    10.1016/j.cplett.2011.04.031
Proceedings (Refreed Papers)
  1. "Development of efficient computational techniques and codes for second-order Møller–Plesset perturbation calculation of extended systems"
    M. Katouda, T. Nakajima, S. Nagase
    Proceedings of JSST 2012, 338–343 (2012).
Review Articles and Books
  1. "化学反応における対称性の破れの理論(6): 光合成水分解CaMn4O5クラスターのX線自由電子レーザー(XFEL)法による無損傷X線結晶構造とその理論的解析"
    山口兆, 庄司光男, 磯部寛, 山中秀介, 中嶋隆人
    豊田研究報告, 68, 63–84 (2015).
  2. "NTChem: A high-performance software package for quantum molecular simulation"
    T. Nakajima, M. Katouda, M. Kamiya, Y. Nakatsuka
    Int. J. Quantum Chem. 115, 349–359 (2015).
    10.1002/qua.24860
  3. "分子科学計算ソフトウェア「NTChem」と錯体量子化学計算"
    中嶋隆人 金属錯体の量子•計算化学 (錯体化学会選書10), 山口兆, 榊茂好, 増田秀樹 編著 (2014).
  4. "Douglas–Kroll法"
    中嶋隆人
    J. Comput. Chem. Jpn., 13, 50–70 (2014).
    10.2477/jccj.2013-0014
  5. 巨大分子系の計算化学 超大型計算機時代の理論化学の新展開
    "1章 フロントランナーに聞く (座談会)"
    中嶋隆人他 化学同人 (2012).
  6. "The Douglas–Kroll–Hess approach"
    T. Nakajima, K. Hirao
    Chem. Rev. 112, 385–402 (2012).
    10.1021/cr200040s
  7. "Relativistic quantum Monte Carlo method"
    in Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends, editted by J. Leszczynski, M. K. Shukla, H. de Rode (Springer-Verlag), 293–317 (2012).
    10.1007/978-94-007-0919-5_10
  8. 「分子軌道計算にもたらされる”質的”な変化」
    中嶋隆人 化学、66, 4月号、24–25 (2011).