126
"Molecular modelling of DNA cytosine methylation"
W Łach, MZ Brela, M Boczar, MJ Wójcik, T Nakajima
J Mol Struct, 1310, 138284 (2024)
125
"Roadmap on methods and software for electronic structure based simulations in chemistry and materials"
V Blum, R Asahi, J Autschbach, C Bannwarth, G Bihlmayer, S Blügel, LA Burns, TD Crawford, W Dawson, WA de Jong, C Draxl, C Filippi, L Genovese, P Giannozzi, N Govind, S Hammes-Schiffer, JR Hammond, B Hourahine, A Jain, Y Kanai, PRC Kent, AH Larsen, S Lehtola, X Li, R Lindh, S Maeda, N Makri, J Moussa, T Nakajima, JA Nash, MJT Oliveira, PD Patel, G Pizzi, G Pourtois, BP Pritchard, E Rabani, M Reiher, L Reining, X Ren, M Rossi, HB Schlegel, N Seriani, LV Slipchenko, A Thom, EF Valeev, B Van Troeye, L Visscher, V Vlcek, HJ Werner, DB Williams-Young, T Windus
Electronic Structure (2024)
124
"Cluster-in-Cluster Approach for Computing MP2-Level Vibrational Infrared Spectra of Large Molecular Clusters"
SS Khire, T Nakajima, SR Gadre
J Phys Chem A (2024)
123
"Hydration Structure of 102No2+: A Density Functional Theory-Molecular Dynamics Study"
E Watanabe, T Nakajima, A Shinohara, Y Kasamatsu
J Phys Chem A, 128, 2717–2726 (2024)
122
"Catalysis of Nickel-Based gold single-atom alloy for NO-CO reaction: Theoretical insight into role of gold atom in enhancing catalytic activity"
JQ Yin, T Nakajima, S Sakaki
J Catal, 432, 115430 (2024)
121
"Many-body Effects on Electronic Transport in Molecular Junctions: A Quantum Perspective"
A Sarmah, P Hobza, AK Chandra, S Mitra, T Nakajima
ChemPhysChem, e202300938 (2024)
120
"Spintronics on Demand: Optically Tunable Kondo-Type Phenomena in Germanene-Azobenzene Single-Molecule Junctions"
A Sarmah, M Sarma, T Nakajima, M Sarma, P Hobza
J Phys Chem C, 128, 4687–4698 (2024)
119
"Predicting potential SARS-CoV-2 mutations of concern via full quantum mechanical modelling"
M Zaccaria, L Genovese, BE Lawhorn, W Dawson, AS Joyal, J Hu, P Autissier, T Nakajima, WE Johnson, I Fofana, M Farzan, B Momeni
J R Soc Interface, 21, 20230614 (2024)
118
"The verification of delta SCF and Slater's transition state theory for the calculation of core ionization energy"
K Hirao, T Nakajima, B Chan, HJ Lee
J Comput Chem, 45, 183–192 (2024)
117
"Sorting drug conformers in enzyme active sites: the XTB way"
B Chan, W Dawson, T Nakajima
Phys Chem Chem Phys, 26, 12610–12618 (2024)
116
"Special Topic on High Performance Computing in Chemical Physics"
T. P. Straatsma, T. L. Windus, T. Nakajima
J. Chem. Phys., 159, 210401 (2023).
115
"REAlgo: Rapid and efficient algorithm for estimating MP2/CCSD energy gradients for large molecular clusters"
S. S. Khire, T. Nakajima, S. R. Gadre
J. Chem. Phys., 159, 184109 (2023).
114
"Theoretical elucidation of the structure, bonding, and reactivity of the CaMn4Ox clusters in the whole Kok cycle for water oxidation embedded in the oxygen evolving center of photosystem II. New molecular and quantum insights into the mechanism of the O–O bond formation"
Kizashi Yamaguchi, Koichi Miyagawa, Mitsuo Shoji, Takashi Kawakami, Hiroshi Isobe, Shusuke Yamanaka, Takahito Nakajima
Photosynth. Res., (2023).
113
"Analytical quadrature method using recurrence formulas for two-electron integrals of frequency-dependent Breit interaction"
N. Inoue, T. Nakajima
J. Comput. Chem., 44, 2073–2085 (2023).
112
"The verification of delta SCF and Slater's transition state theory for the calculation of core ionization energy"
K. Hirao, T. Nakajima, B. Chan, H.-J. Lee
J. Comput. Chem., 45, 183 (2024).
111
"Core-Level 2s and 2p Binding Energies of Third-Period Elements (P, S, and Cl) Calculated by Hartree–Fock and Kohn–Sham ΔSCF Theory"
K. Hirao, T. Nakajima, B. Chan
J. Phys. Chem. A, 127, 7954–7963 (2023).
110
"Ab initio calculations on structure and stability of BN/CC isosterism in azulene"
Mohamed A. Abdel-Rahman, Kamal A. Soliman, Safwat Abdel-Azeim, Ahmed M. El-Nahas, Tetsuya Taketsugu, Takahito Nakajima, Asmaa B. El-Meligy
Sci. Rep., 13, 10260 (2023).
109
"Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors"
Luigi Genovese, William Dawson, Takahito Nakajima, Viviana Cristiglio, Valérie Vallet, Michel Masella
J. Chem. Phys., 158, 214121 (2023).
108
"Realistic nuclear charge distribution model function for analytic nuclear attraction integrals in Gaussian basis functions"
N. Inoue, T. Nakajima
J. Comput. Chem., 44, 1148–1157 (2023).
107
"The core ionization energies calculated by delta SCF and Slater’s transition state theory"
K. Hirao, T. Nakajima, B. Chan, H. J. Lee
J. Chem. Phys., 158, 064112 (2023).
106
"Douglas–Kroll and infinite order two-component transformations of Dirac–Fock operator"
N. Inoue, T. Nakajima
J. Chem. Phys., 158, 044103 (2023).
105
"Experimental–theoretical study of laccase as a detoxifier of aflatoxins"
M. Zaccaria, W. Dawson, D. R. Kish, M. Reverberi, M. C. B. di Patti, M. Domin, V. Cristiglio, B. Chan, L. Dellafiora, F. Gabel, T. Nakajima, L. Genovese, B. Momeni
Sci. Rep., 13, 860 (2023).
104
"Complexity reduction in density functional theory: Locality in space and energy Special Collection: High Performance Computing in Chemical Physics"
W. Dawson, E. Kawashima, L. E. Ratcliff, M. Kamiya, L. Genovese, T. Nakajima
J. Chem. Phys., 158, 164114 (2023).
103
"Probing the mutational landscape of the SARS-CoV-2 spike protein via quantum mechanical modeling of crystallographic structures"
M. Zaccaria, L. Genovese, W. Dawson, V. Cristiglio, T. Nakajima, W. Johnson, M. Farzan, B. Momeni
PNAS Nexus, 1, pgac180 (2022).
102
"The hydrogen bond interaction dynamics in polyvinylphenol: Studied by Born-Oppenheimer molecular dynamics"
M. Z. Brela, Y. Didovets, M. Boczar, H. Sato, T. Nakajima, M. J. Wójcik
Chem. Phys. Lett., 805, 139976 (2022).
101
"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., 12, e1574 (2022).
100
"Relative energies among S3 intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S2 to S3 transition"
Koichi Miyagawa, Mitsuo Shoji, Hiroshi Isobe, Takashi Kawakami, Takahito Nakajima, Kizashi Yamaguchi
Chem. Phys. Lett., 793, 139439 (2022).
99
"Searching for a Reliable Density Functional for Molecule–Environment Interactions, Found B97M-V/def2-mTZVP"
Bun Chan, William Dawson, Takahito Nakajima
J. Phys. Chem. A, 126, 2397–2406 (2022).
98
"Modeling the Conformational Preference of the Lignocellulose Interface and Its Interaction with Weak Acids"
Bun Chan, William Dawson, Takahito Nakajima
J. Phys. Chem. A, 126, 2119–2126 (2022).
97
"Higher-order transition state approximation"
Takahito Nakajima, Kimihiko Hirao, Bun Chan
J. Chem. Phys., 156, 114112 (2022).
96
"Relative energies among proton-shifted S2 isomers in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Proton transfer coupled spin transitions of the CaMn4Ox cluster in OEC of PSII"
Koichi Miyagawa, Mitsuo Shoji, Hiroshi Isobe, Takashi Kawakami, Takahito Nakajima, Kizashi Yamaguchi
Chem. Phys. Lett., 790, 139357 (2022).
95
"Over 8% efficient CsSnI3-based mesoporous perovskite solar cells enabled by two-step thermal annealing and surface cationic coordination dual treatment"
Huaxia Ban, Takahito Nakajima, Zhirong Liu, Haixuan Yu, Qiang Sun, Letian Dai, Yan Shen, Xiao Li Zhang, Jun Zhu, Peter Chen, Mingkui Wang
J. Mater. Chem. A, 10, 3642–3649 (2022).
94
"Taking Advantage of a Systematic Energy Non-linearity Error in Density Functional Theory for the Calculation of Electronic Energy Levels"
Bun Chan, William Dawson, Takahito Nakajima, Kimihiko Hirao
J. Phys. Chem. A, 125, 10507–10513 (2021).
93
"Controlling Quantum-Well Width Distribution and Crystal Orientation in Two-Dimensional Tin Halide Perovskites via a Strong Interlayer Electrostatic Interaction"
Tao Zhang, Takahito Nakajima, Honghao Cao, Qiang Sun, Huaxia Ban, Han Pan, Haixuan Yu, Zhiguo Zhang, Xiaoli
Zhang, Yan Shen, Mingkui Wang
ACS Appl. Mater. Interfaces, 13, 49907–49915 (2021).
92
"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).
91
"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., 12, 13686–13703
(2021).
90
"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).
89
"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).
88
"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).
87
"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).
86
"An improved Slater’s transition state approximation"
Kimihiko Hirao, Takahito Nakajima, and Bun Chan
J. Chem. Phys., 155, 034101 (2021).
85
"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).
84
"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).
83
"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).
82
"Probing embedded topological modes in bulk-like GeTe-Sb2Te3 heterostructures"
H. Nakamura, J. Hofmann, N. Inoue, S. Koelling, P. M. Koenraad, G. Mussler, D. Grützmacher, V. Narayan
Sci. Rep., 10, 21806 (2020).
81
"Doubly Occupied Pair Coupled Cluster F12 Approach"
Stanislav Kedžuch, Ján Šimunek, Matej Veis, and Jozef Noga
J. Chem. Theory Comput., 16, 7372–7380
(2020).
80
"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).
79
"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).
78
"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).
77
"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).
76
"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).
75
"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).
74
"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).
73
"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).
72
"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).
71
"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).
70
"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).
69
"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).
68
"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).
67
"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).
66
"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).
65
"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).
64
"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).
63
"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).
62
"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).
61
"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).
60
"Antisymmetrized geminal powers with larger chemical basis sets"
W. Uemura and T. Nakajima
Phys. Rev. A 99, 012519 (2019).
59
"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).
58
"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).
57
"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).
56
"High-throughput screening of perovskite oxynitride and oxide materials for visible-light photocatalysis"
K. Sawada and T. Nakajima
APL Mater. 6, 101103 (2018).
55
"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).
54
"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).
53
"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).
52
"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).
51
"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).
50
"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).
49
"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).
48
"Massively parallel sparse matrix function calculations with NTPoly"
W. Dawson and T. Nakajima
Comput. Phys. Comm. 225, 154–165 (2018).
47
"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).
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).
45
"Efficient computation of sparse matrix functions for large-scale electronic structure calculations: The C hess library"
S. Mohr, W. Dawson, M. Wagner, D. Caliste, T. Nakajima, and L. Genovese
J. Chem. Theory Comput. 13,
4684–4698 (2017).
44
"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).
43
"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).
42
"Correlation effects beyond coupled cluster singles and doubles approximation through Fock matrix dressing"
R. Maitra and T. Nakajima
J. Chem. Phys. 147, 204108 (2017).
41
"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).
40
"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).
39
"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).
38
"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).
37
"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).
36
"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).
35
"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).
34
"An extrapolation scheme for solid-state NMR chemical shift calculations"
T. Nakajima
Chem. Phys. Lett. 677, 99–106 (2017).
33
"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).
32
"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).
31
"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).
30
"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).
29
"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).
28
"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).
27
"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).
26
"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).
25
"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).
24
"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).
23
"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).
22
"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).
20
"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).
19
"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).
18
"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).
17
"Gaussian-based cutoff scheme on Hartree–Fock exchange term of dielectric-dependent potential"
T. Shimazaki, T. Nakajima
Chem. Phys. Lett. 634, 83–87 (2015).
16
"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).
15
"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).
14
"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).
13
"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).
12
"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).
11
"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
"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).
09
"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).
08
"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).
07
"Range-separation density-fitting band structure calculation with gaussian auxiliary function"
T. Shimazaki, T. Kosugi, T. Nakajima
J. Phys. Soc. Jpn. 83, 054702 (2014).
06
"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).
05
"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).
04
"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).
03
"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).
02
"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).
01
"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).
01
"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).
09
"Dynamic Interactions Shaping Vibrational Spectra of Hydrogen‐Bonded Systems"
M. J. Wójcik, M. Brela, Ł. Boda, M. Boczar, T. Nakajima
Spectroscopy and Computation of Hydrogen‐Bonded Systems, 39–65, 158, 064112 (2023).
08
"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).
07
"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).
10.1016/j.cplett.2011.04.03106
"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).
05
04
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).
03
"The Douglas–Kroll–Hess approach"
T. Nakajima, K. Hirao
Chem. Rev. 112, 385–402 (2012).
10.1021/cr200040s02
"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_1001
「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).