Publication

Refreed Papers
  1. "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).
    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-
  2. "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).
  3. "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).
  4. "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).
  5. "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).
  6. "Large-scale QM/MM calculations of the CaMn4O5 cluster in the S-3 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).
  7. "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).
  8. "An extrapolation scheme for solid-state NMR chemical shift calculations"
    T. Nakajima
    Chem. Phys. Lett. 677, 99-106 (2017).
  9. "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. "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).
  11. "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).
  12. "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).
  13. "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).
  14. "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).
  15. "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).
  16. "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).
  17. "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).
  18. "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).
  19. "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).
  20. "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).
  21. "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).
  22. "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).
  23. "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).
  24. "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).
  25. "Gaussian-based cutoff scheme on Hartree-Fock exchange term of dielectric-dependent potential"
    T. Shimazaki, T. Nakajima
    Chem. Phys. Lett. 634, 83–87 (2015).
  26. "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).
  27. "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).
  28. "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).
  29. "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).
  30. "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).
  31. "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).
  32. "A Basic –7-charged germanodecatungstate efficient for chemoselective acylation of primary alcohols"
    K. Sugahara, N. Satake, K. Kamata, T. Nakajima, N. Mizuno
    Angew. Chem. Int. Ed. 53, 13248–13252 (2014).
  33. "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).
  34. "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).
  35. "Range-separation density-fitting band structure calculation with gaussian auxiliary function"
    T. Shimazaki, T. Kosugi, T. Nakajima
    J. Phys. Soc. Jpn. 83, 054702 (2014).
  36. "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).
  37. "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).
  38. "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).
  39. "Enhanced catalytic activity on titanosilicate molecular sieves controlled by cation-pi interactions"
    Y. Kuwahara, K. Nishizawa, T. Nakajima, T. Kamegawa, K. Mori, H. Yamashita
    J. Am. Chem. Soc. 133, 12462-12465(2011).
  40. "Second-order generalized unrestricted Moller-Plesset perturbation theory for the spin-orbit part of zero-field splitting tensors"
    T. Yoshizawa, T. Nakajima
    Chem. Phys. Lett. 515, 296-301 (2011).
  41. "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).
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
  2. 豊田研究報告, 68, 63–84 (2015).
  3. "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).
  4. "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).
  5. "Douglas–Kroll法"
    中嶋隆人
    Journal of Computer Chemistry, Japan, 13, 50–70 (2014).
  6. 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).
  7. "The Douglas-Kroll-Hess approach"
    T. Nakajima, K. Hirao
    Chem. Rev. 112, 385-402 (2012).
  8. "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).
  9. 「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).