サブ課題Ｃ：エネルギー・資源の有効利用－化学エネルギー
サブ課題代表者：田中 秀樹
1．学会誌・雑誌等における論文掲載
No. 掲載した論文（発表題目）

発表者氏名

発表した場所（学会誌・雑誌名等）

Formation of clathrate hydrates of water-soluble guest

Takuma Yagasaki, Masakazu
J. Phys. Chem. C. 120. 21512-21521 (2016)
Matsumoto, Hideki Tanaka

Exploring the Mechanism of Ultrafast Intersystem Crossing in

Y. Harabuchi, J. Eng, E.
Gindensperger, T. Taketsugu, J. Chem. Theo. Comp., 12, 2335–2345 (2016).
S. Maeda, and C. Daniel
K. Shimada, A. Kobayashi, Y.
Ono, H. Ohara, T. Hasegawa,T. Taketsugu, E. Sakuda, S. J. Phys. Chem. C, 120, 16002–16011 (2016).
Akagi, N. Kitamura, and M.
Kato
Maeda Chihiro, Shimonishi
Junta, Miyazaki Ray,Chemistry, Eur. J. 22, 6556-6563 (2016).
Hasegawa Jun-ya, Ema
Tadashi

1 molecules

2 Re(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational
Modes and Spin-Vibronic Quantum Dynamics
Core-Structure-Dependent Luminescence of Thiolato-Bridged

3 Copper(I) Cluster Complexes

Highly Active and Robust Metalloporphyrin Catalysts for the4 Synthesis of Cyclic Carbonates from a Broad Range ofEpoxides and Carbon Dioxide
Nonadiabatic Pathways of Furan and Dibenzofuran: What Makes

5 Dibenzofuran Fluorescent?

Theoretical Study of Hydrogenation Catalysis of Phosphorus

6 Compound and Prediction of Catalyst with High Activity andWide Application Scope
Structural dynamics of photochemical reactions probed by
7 time-resolved photoelectron spectroscopy using high harmonic
pulse
Theoretical study on mechanism of the photochemical ligand

8 substitution of fac-[ReI(bpy)(CO)3(PR3)]+ complex

Artiﬁcial Force Induced Reaction (AFIR) Method for Exploring

9 Quantum Chemical Potential Energy Surfaces

A DFT and Multi-configurational Perturbation Theory Study on

10 O2 Binding to a Model Heme Compound via the Spin-change
Barrier

11 When inert becomes active: fascinating route for catalyst design
Spin-blocking effect in CO and H 2 binding reactions tomolybdenocene and tungstenocene: A theoretical study on the12 reaction mechanism via minimum energy intersystem-crossingpoint

発表した時期

国内・国際の 査読（有りの場別合○を記入）

2016年9月

国外○

2016年4月

国外○

2016年4月

国外○

2016年5月

国外○

Y. Harabuchi, T. Taketsugu,
Chem. Lett., 45, 940-942 (2016).
and S. Maeda

2016年5月

国外○

G. Zeng, S. Maeda, T.
Taketsugu, and S. Sakaki

2016年5月

国外○R. Iikubo, T. Sekikawa, Y.
Faraday Discuss., 194, 147-160 (2016).
Harabuchi, and T. Taketsugu

2016年5月

国外○

K. Saita, Y. Harabuchi, T.
Phys. Chem. Chem. Phys., 18, 17557-17564
Taketsugu, O. Ishitani, and S.
(2016).
Maeda

2016年6月

国外○

S. Maeda, Y. Harabuchi, M.
Takagi, T. Taketsugu, and K. Chem. Rec., 16, 2232–2248 (2016).
Morokuma

2016年6月

国外○Y. Kitagawa, Y. Chen, N.
Phys. Chem. Chem. Phys. 18, 18137-18144
Nakatani, A. Nakayama, and(2016).
J. Hasegawa

2016年7月

国外○A. Lyalin, M. Gao, and T.
Taketsugu

Chem. Rec., 16, 2324–2337 (2016).

2016年7月

国外○K. Watanabe, N. Nakatani, A.
Nakayama, M. Higashi, and J. Inorg. Chem. 55, 8082-8090 (2016).
Hasegawa

2016年8月

国外○

ACS Catal., 6, 4859–4870 (2016).

Divide-and-Conquer Hartree–Fock–Bogoliubov Method and Its

13 Application to Conjugated Diradical Systems

M. Kobayashi and T.
Taketsugu

Chem. Lett., 45, 1268-1270 (2016).

2016年8月

国外○

2016年8月

国外○

2016年9月

国外○

2016年10月

国外○J. Hasegawa, R. Miyazaki, C.
Chem. Rec. 16 2260-2267 (2016).
Maeda, and T. Ema

2016年10月

国外○T. Kudo, T. Taketsugu, and M.
J. Phys. Chem. A, 120, 8699–8715 (2016).
S. Gordon

2016年10月

国外○

Y. Harabuchi, R. Yamamoto,
S. Maeda, S. Takeuchi, T. J. Phys. Chem. A, 120, 8804–8812 (2016).
Tahara, and T. Taketsugu

2016年10月

国外○

20 Branching Ratio of Unimolecular Decomposition

Y. Sumiya, T. Taketsugu, andJ. Comp. Chem., 38, 101-109 (2017).
S. Maeda

2016年10月

国外○

Atomically thin hexagonal boron nitride nanofilm for Cu
21 protection: The importance of film perfection

M. H. Khan, S. S. Jamali, A.
Lyalin, P. J. Molino, L. Jiang,
Adv. Mater., 29, 1603937 (2017).
H. K. Liu, T. Taketsugu, andZ. Huang

2016年11月

国外○

Electronic Polarization Effect of the Water Environment in
22 Charge-Separated Donor-Acceptor Systems: An Effective
Fragment Potential Model Study

Kazuma Yanai, Kazuya
Ishimura, Akira Nakayama,Michael Schmidt, MarkGordon, Jun-ya Hasegawa

J. Phys. Chem. A 120, 10273–10280 (2016)2016年12月

国外○23 Isomerization in Gold Clusters upon O 2 Adsorption

M. Gao, D. Horita, Y. Ono, A.
J. Phys. Chem. C, 121, 2661–2668 (2017).
Lyalin, S. Maeda, and T.
Taketsugu

2017年1月

国外○Interface Effects in Hydrogen Elimination Reaction from

A. Lyalin, K. Shimizu, and T.
J. Phys. Chem. C, 121, 3488–3495 (2017).
Taketsugu

2017年1月

国外○Two-Dimensional Corrugated Porous Carbon-, Nitrogen-

K. Sakaushi, A. Lyalin, S.
Tominaka, T. Taketsugu, and ACS Nano, 11, 1770-1779 (2017).
K. Uosaki

2017年1月

国外○Y. Harabuchi, T. Taketsugu,Chem. Phys. Lett., 674, 141–145 (2017).
and S. Maeda

2017年2月

国外○K. Uosaki, G. Elumalai, H. C.
Dinh, A. Lyalin, T. Taketsugu, Scientific Reports, 6, 32217 (2016).
and H. Noguchi
K. Yamazaki, Y. Miyazaki, Y.
Harabuchi, T. Taketsugu, S.
Multi-Step Intersystem Crossing Pathways in Cinnamate-Based
Maeda, Y. Inokuchi, S.-n. J. Phys. Chem. Lett., 7, 4001-4007 (2016).
15 UV-B Sunscreens
Kinoshita, M. Sumida, Y.
Onitsuka, H. Kohguchi, M.
Highly Efficient Electrochemical Hydrogen Evolution Reaction at

14 Insulating Boron Nitride Nanosheet on Inert Gold Substrate

Catalytic Hydrogenation of Carbon Dioxide with Ammonia-

16 Borane by Pincer-type Phosphorus Compound: A TheoreticalPrediction
Theoretical Study on Highly Active Bifunctional

17 Metalloporphyrin Catalysts for the Coupling Reaction ofEpoxides with Carbon Dioxide
Ab initio Molecular Dynamics Study of H 2 Formation Inside
18 POSS Compounds. 2. The Effect of an Encapsulated HydrogenMolecule
Ab Initio Molecular Dynamics Study of the Photoreaction of

19 1,1′-Dimethylstilbene Upon S0 → S1 Excitation

Full Rate Constant Matrix Contraction Method for Obtaining

24 Isopropanol by Ni13 Cluster on θ-Al2O3(010) Surface

25 Framework/Metal Heterojunction for Efficient Multi-ElectronTransfer Processes with Controlled Kinetics
Combined Gradient Projection / Single Component Artificial
Force Induced Reaction (GP/SC-AFIR) Method for an Efficient

26 Search of Minimum Energy Conical Intersection (MECI)
Geometries

G. Zeng, S. Maeda, T.
Taketsugu, and S. Sakaki

J. Am. Chem. Soc. (Communication), 138,13481–13484 (2016).

Density matrix renormalization group (DMRG) method as a

27 common tool for large active-space CASSCF/CASPT2
calculations

N. Nakatani and S. Guo

J. Chem. Phys., 146, 094102 (2017)2017年2月

国外○Thermally activated delayed fluorescence OLEDs with fully
28 solution processed organic layers exhibiting nearly 10% external
quantum efficiency

K. Albrecht, K. Matsuoka, D.
Yokoyama, Y. Sakai, A.
Chem. Commun., 53, 2439-2442 (2017)
Nakayama, K. Fujita, and K.
Yamamoto

2017年2月

国外○Implementation of Analytical Energy Gradient of SpinDependent General Hartree–Fock Method Based on the29 Infinite-Order Douglas–Kroll–Hess Relativistic Hamiltonian withLocal Unitary Transformation

Yuya Nakajima, Junji Seino,J. Chem. Theory Comput. 12, 2181 (2016)
Hiromi Nakai

2016年4月

国外○Atsushi Ishikawa, Masahiro
Kamata, Hiromi Nakai

Chem. Phys. Lett. 655-656, 103 (2016)2016年5月

国外○

Chem. Phys. Lett. 657, 65 (2016)2016年5月

国外○Hiroaki Nishizawa, Yoshifumi
Nishimura, Masato Kobayashi, J. Comput. Chem. 37, 1983 (2016)
Stephan Irle, Hiromi Nakai

2016年6月

国外○Quantum chemical approach for condensed-phase

30 thermochemistry (IV): Solubility of gaseous molecules

Assessment of self-consistent field convergence in spin-

31 dependent relativistic calculations

Three pillars for achieving quantum mechanical moleculardynamics simulations of huge systems: Divide-and-conquer,
32 density-functional tight-binding, and massively parallel
computation

Masahiko Nakano, Junji
Seino, Hiromi Nakai

Libor Veis, Jakub Visnak,
Hiroaki Nishizawa, Hiromi
Nakai, Jiri Pittner

Int. J. Quantum Chem. 116, 1328 (2016)2016年6月

国外○寺西慶，石川敦之，
中井浩巳

J. Comput. Chem. Jpn. 15, A15 (2016)2016年7月

国内○

J. Comput. Chem. 37, 2304 (2016)2016年7月

国外○Yusuke Tsukamoto, Yasuhiro
Ikabata, Jonathan Romero, Phys. Chem. Chem. Phys. 18, 27422 (2016)
Andres Reyes, Hiromi Nakai

2016年9月

国外○

Relativistic frozen core potential scheme with relaxation of core

Yuya Nakajima, Junji Seino,
Chem. Phys. Lett. 663, 97 (2016)
Masao Hayami, Hiromi Nakai

2016年9月

国外○

Efficient pole-search algorithm for dynamic polarizability:

Hiromi Nakai, Takeshi
Yoshikawa, Yutaro Nonaka

J. Comput. Chem. 38, 7 (2017)2016年10月

国外○

量子化学計算情報を記述子とした機械学習に基づく反応予測手

藤波美起登，清野淳司，
中井浩巳

J. Comput. Chem. Jpn. 15, 63 (2016)2016年10月

国内○Quantum chemistry beyond Born–Oppenheimer approximation

33 on a quantum computer: A simulated phase estimation study

CO 化学吸収法に対する計算化学研究：エネルギー・環境問題

2
34 への挑戦

Informatics-Based Energy Fitting Scheme for Correlation

35 Energy at Complete Basis Set Limit

The divide-and-conquer second-order proton propagator

36 method based on nuclear orbital plus molecular orbital theory
for the efficient computation of proton binding energies

37 electrons

38 Toward alternative excited-state calculation for large systems
39 法の開発

Junji Seino, Hiromi NakaiImplementation of Efficient Two-component Relativistic Method

Yuya Nakajima, Junji Seino,Michael W. Schmidt, Hiromi J. Comput. Chem. Jpn. 15, 68 (2016)
Nakai

2016年10月

国内○J. Comput. Chem. Jpn. 15, 148 (2016)2016年10月

国内○Masaki Okoshi, Yuki Yamada,Shinichi Komaba, Atsuo
J. Electrochem. Soc. 164, A54 (2017)
Yamada, Hiromi Nakai

2016年12月

国外○

Int. J. Quantum Chem., 117 (10), e25356 (9pages) (2017)2017年1月

国外○

A. W. Sakti, Y. Nishimura, H.
J. Phys. Chem. B, 121 (6), 1362-1371 (2017)
Nakai

2017年1月

国外○K. Teranishi, A. Ishikawa, H.
Bull. Chem. Soc. Jpn., 90 (4), 451-460 (2017)
Sato, H. Nakai

2017年1月

国外○Y. Shoji, Y. Ikabata, Q. Wang,
Unveiling a new aspect of simple aryboronic esters: Long-lived
D. Nemoto, A. Sakamoto, N.
J. Am. Chem. Soc., 139 (7), 2728-2733 (2017)
room-temperaturephosphorescence
from
the
heavy
atom-free46
Tanaka, J. Seino, H. Nakai, T.
molecules
Fukushima

2017年1月

国外○40 Using Local Unitary Transformation to GAMESS Program

核・電子軌道法における原子核軌道エネルギーとプロトン束縛エ41 ネルギー計算Theoretical Analysis of Interactions between Potassium Ions

42 and Organic Electrolyte Solvents: A Comparison with Lithium,Sodium, and Magnesium Ions

五十幡康弘，中井浩巳

Development of spin-dependent relativistic open-shell Hartree-

43 Fock theory with time-reversal symmetry (I): The unrestricted

M. Nakano, J. Seino, H. Nakai

approach
Divide-and-conquer-type density-functional tight-binding

44 simulations of hydroxide ion diffusion in bulk water

Systematic investigation of thermodynamic properties of amine

45 solvents for CO2 chemical absorption Using the clustercontinuum model

Relativistic effect on enthalpy of formation for transition-metal

47 complexes

Development of spin-dependent relativistic open-shell Hartree-

48 Fock theory with time-reversal symmetry (II): The restricted
open-shell approach

Y. Nakajima, J. Seino, H.
Nakai

Chem. Phys. Lett., 673, 24-29 (2017)2017年1月

国外○

M. Nakano, Nakamura, J.
Seino, H. Nakai

Int. J. Quantum Chem., 117 (10), e25366 (12pages) (2017)2017年2月

国外○

2017年3月

国外○Universal formulation of second-order generalized Møller-

49 Plesset perturbation theory for a spin-dependent two-M. Nakano, J. Seino, H. Nakai Chem. Phys. Lett., 675, 137-144 (2017)

component relativistic many-electron Hamiltonian
Development of an excited-state calculation method for large

50 systems using dynamical polarizability: A divide-and-conquer

H. Nakai, T. Yoshikawa

J. Chem. Phys., 146 (12), 124123 (12 pages)(2017)

2017年3月

国外○

Y. Ikabata, H. Nakai

Chem. Lett.10.1246/cl.170208(2017)2017年3月

国外○

2016年11月

国外○

2016年11月

国内○

approach at the time-dependent density functional level
Decomposition of effective exchange integrals of radical dimers51 using bond energy density analysis

Electronic Polarization Effect of the Water Environment in
52 Charge-Separated Donor–Acceptor Systems: An Effective
Fragment Potential Model Study

53 Intel Xeon Phi上でのSMASHによる並列化DFT計算の性能評価

Kazuma Yanai, Kazuya
Ishimura, Akira Nakayama,Michael W. Schmidt, Mark S. J. Phys. Chem. A, 120, 10273-10280 (2016).
Gordon, and Jun-ya
Hasegawa
齊藤 天菜，望月 祐志，
山崎 大，石村 和也

J. Comput. Chem. Jpn., 15, 92-96 (2016).