学術情報
1
Massively parallel sparse matrix function calculations with NTPoly
W. Dawson and T. Nakajima
Comput. Phys. Commun. 225, 154–165 (2018).
2
High-Mobility Regioisomeric Thieno[f,f’]bis[1]benzothiophenes: Remarkable Effect of Syn/Anti Thiophene Configuration on Optoelectronic Properties, Self-Organization, and Charge-Transport Functions in Organic Transistors
T. Oyama, T. Mori, T. Hashimoto, M. Kamiya, T. Ichikawa, H. Komiyama, Y. S. Yang, and T. Yasuda
Adv. Electron. Mater. 4, 1700390 (2018).
3
Relativistic Time-Dependent Density Functional Theory for Molecular Properties
M. Kamiya and T. Nakajima
Frontiers of Quantum Chemistry, 223–247 (2018).
4
Correlation effects beyond coupled cluster singles and doubles approximation through Fock matrix dressing
R. Maitra and T. Nakajima
J. Chem. Phys. 147, 204108 (2017).
5
Quantum Chemical Study on the Multi-Electron Transfer of Keggin-Type Polyoxotungstate Anions: The Relation of Redox Potentials to the Bond Valence of µ4-O-W
A. Takazaki, K. Eda, T. Osakai, and T. Nakajima
J. Comput. Chem. Jpn. 16, 93–95 (2017).
6
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),
7
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).
8
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).
9
An extrapolation scheme for solid-state NMR chemical shift calculations
T. Nakajima
Chem. Phys. Lett. 677, 99–106 (2017).
10
Core–Shell versus Other Structures in Binary Cu38–nMn Nanoclusters (M = Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au; n = 1, 2, and 6): Theoretical Insight into Determining Factors
N. Takagi, K. Ishimura, M. Matsui, R. Fukuda, M. Ehara, and S. Sakaki
J. Phys. Chem. C 121, 10512–10528 (2017).
11
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).
12
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).
13
Nuclear Quantum Effect on the Intermolecular Hydrogen Bond of Acetic Acid − phosphorous Acid Anion Cluster: an ab initio Path Integral Molecular Dynamics Study
Y. Kawashima, K. Sawada, T. Nakajima, and M. Tachikawa
J. Comput. Chem. Jpn. 15, 203–209 (2016).
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
Charge Dynamics at Heterojunction between Face-on/Edge-on PCPDTBT and PCBM Bilayer: Interplay of Donor/Acceptor Distance and Local Charge Carrier Mobility
Y. Shimata, M. Ide, M. Tashiro, M. Katouda, Y. Imamura, and A. Saeki
J. Phys. Chem. C 120, 17887–17897 (2016).
16
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, and T. Nakajima
J. Phys. Chem. C 120, 8305–8314 (2016).
17
Theoretical study on spin-forbidden transitions of osmium complexes by two-component relativistic time-dependent density functional theory
Y. Imamura, M. Kamiya, and T. Nakajima
Chem. Phys. Lett. 648, 60–65 (2016).
18
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, and K. Hirao
J. Am. Chem. Soc. 138, 1420–1429 (2016).
19
Two-component relativistic time-dependent density functional theory study on spin-forbidden transitions for metal polypyridyl complexes
Y. Imamura, M. Kamiya, and T. Nakajima
Chem. Phys. Lett. 635, 152–156 (2015).
20
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, and S. Sakaki
J. Am. Chem. Soc. 137, 8593–8602 (2015).
21
NTChem: A high-performance software package for quantum molecular simulation
T. Nakajima, M. Katouda, M. Kamiya, and Y. Nakatsuka
Int. J. Quantum Chem. 115, 349–359 (2015).
22
Theoretical investigation of enantioselectivity of cage-like supramolecular assembly: The insights into the shape complementarity and host–guest interaction Authors
Y. Ootani, Y. Akinaga, and T. Nakajima
J. Comput. Chem. 36, 459–466 (2015).
23
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).
24
A Basic Germanodecatungstate with a −7 Charge: Efficient Chemoselective Acylation of Primary Alcohols
K. Sugahara, N. Satake, K. Kamata, T. Nakajima, and N. Mizuno
Angew. Chem. Int. Ed. 53, 13248–13252 (2014).
25
Effects of Heteroatoms on Electronic States of Divanadium-Substituted γ-Keggin-type Polyoxometalates
K. Uehara, T. Miyachi, T. Nakajima, and N. Mizuno
Inorg. Chem. 53, 3907–3918 (2014).
26
MPI/OpenMP Hybrid Parallel Algorithm of Resolution of Identity Second-Order Møller–Plesset Perturbation Calculation for Massively Parallel Multicore Supercomputers
M. Katouda and T. Nakajima
J. Chem. Theory Comput. 9, 5373–5380 (2013).
27
Relativistic Quantum Monte Carlo Method
T. Nakajima and Y. Nakatsuka
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).
28
Development of efficient computational techniques and codes for second-order Møller-Plesset perturbation calculation of extended systems
M. Katouda, T. Nakajima, and S. Nagase
Proceedings of JSST 2012, 338–343 (2012).
