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）
Mechanism of slow crystal growth of tetrahydrofuran clathrate

1 hydrate

Anomalous thermodynamic properties of Ice XVI and2 metastable hydrates

Platinum-catalyzed reduction of amides with hydrosilanes

3 bearing dual Si-H groups: a theoretical study of the reaction
mechanism
Kinetic Analysis for the Multistep Profiles of Organic Reactions:

4 Significance of the Conformational Entropy on the Rate
Constants of the Claisen Rearrangement
Gold Nanoparticle Decoration of Insulating Boron Nitride

5 Nanosheet on Inert Gold Electrode Towards an EfficientElectrocatalyst for the Reduction of Oxygen to Water
Long Range Functionalization of h-BN Monolayer by Carbon

6 Doping

発表者氏名発表した場所（学会誌・雑誌名等）

2016年2月

国外○Takuma Yagasaki,
Masakazu Matsumoto,Hideki Phys. Rev. B 93, 054118
Tanaka2016年2月

国外○

N. Nakatani, J.-y. Hasegawa,Dalton Transactions, 44, 19344-19356 (2015)
Y. Sunada, and H. Nagashima

2015年10月

国外○

Y. Sumiya, Y. Nagahata,
T. Komatsuzaki, T.
Taketsugu, and S. Maeda

J. Phys. Chem. A, 119, 11641-11649 (2015)

2015年11月

国外○

G. Elumalai, H. Noguchi,A. Lyalin, T. Taketsugu,and K. Uosaki

Electrochemistry Communications, 66 53–57(2016)

2016年3月

国外○

2016年3月

国外○

2015年4月

国外○

Theor. Chem. Acc. 134, 53 (2015)

2015年4月

国外○

Masao Hayami, Junji Seino,
J. Chem. Phys. 142, 204110 (2015)
Hiromi Nakai

2015年5月

国外○

2015年7月

国外○

Daeheum Cho, Yasuhiro
Ikabata, Takeshi Yoshikawa, Bull. Chem. Soc. Jpn. 88, 1636 (2015)
Jin Yong Lee, Hiromi Nakai

2015年9月

国外○

西村好史、海寳丈彰、中井浩
J. Comput. Chem. Jpn. 14, 43 (2015)
巳

2015年9月

国内○

2015年12月

国外○

M. Gao, M. Adachi, A. Lyalin, J. Phys. Chem. C, in press
and T. Taketsugu
http://doi.org/10.1021/acs.jpcc.5b12706

Revisiting the extrapolation of correlation energies to complete Masaki Okoshi, Teruo Atsumi,
J. Comput. Chem. 36, 1075 (2015)
Hiromi Nakai
A divide-and-conquer method with approximate Fermi levels for
Accompanying coordinate expansion and recurrence relation

9 method using a transfer relation scheme for electron repulsion
integrals with high angular momenta and long contractions
Theoretical Analysis of the Oxidation Potentials of Organic
10 Electrolyte Solvents
Theoretical Study of Extremely Long yet Stable Carbon–Carbon

11 Bonds: Effect of Attractive C···H Interactions and Small Radical
Stabilization of Diamondoids
分割統治型密度汎関数強束縛分子動力学（DC-DFTB-MD）法

12 の最近の展開

Divide-and-Conquer-Type Density-Functional Tight-Binding

13 Molecular Dynamics Simulations of Proton Diffusion in a Bulk
Water System

国内・国際の 査読（有りの場合○を記入）
別Takuma Yagasaki,
Masakazu Matsumoto,Hideki J. Phys. Chem. C. 120, 3305−3313
Tanaka7 basis set limit

8 parallel computations

発表した時期Takeshi Yoshikawa, Hiromi
Nakai

Masaki Okoshi,
Atsushi Ishikawa,
Yoshiumi Kawamura,
Hiromi Nakai

Hiromi Nakai,
Aditya Wibawa Sakti,
Yoshifumi Nishimura

ECS Electrochem. Lett. 4, A103 (2015).

J. Phys. Chem. B 120, 217 (2016)

14 Efficient two-component relativistic method for large systems

Hiromi Nakai

AIP Conf. Proc. 1702, 090030 (2015)

2015年12月

国外○Contrasting mechanisms for CO 2 absorption and regeneration
15 processes in aqueous amine solutions: Insights from densityfunctional tight-binding molecular dynamics simulations

Hiromi Nakai,
Yoshifumi Nishimura,
Takeaki Kaiho,
Takahito Kubota, Hiroshi
SatoChem. Phys. Lett. 647, 127 (2016)2016年1月

国外○Atsushi Ishikawa, HiromiNakai

Chem. Phys. Lett. 650, 159 (2016)2016年3月

国外○N. Takagi, K. Ishimura,
M. Matsui, R. Fukuda,
T. Matsui, T. Nakajima,
M. Ehara, S. Sakaki

J. Am. Chem. Soc. 137, 8593–8602 (2015).

2015年6月

国外○Quantum chemical approach for condensed-phase

16 thermochemistry (III): Accurate evaluation of proton hydrationenergy and standard hydrogen electrode potential
How Can We Understand Au8 Cores and Entangled Ligands ofSelenolate- and Thiolate-protected Gold Nanoclusters
17 Au24(ER)20 and Au20(ER)16 (E = Se, S; R = Ph, Me)? A
Theoretical Study