サブ課題Ｂ：エネルギーの変換・貯蔵－電気エネルギー
サブ課題代表者：杉野 修
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）

Ab-initio moleculer dynamics of solvation effects on reactiveity J.A. Herron, Y. Morikawa, and Proc. Natl. Acad. Sci. U. S. A., 113, E4937M. Mavrikakis
E4945 (2016)

1 at electrified interfaces

発表した時期

国内・国際の別査読（有りの場合○を記入）

2016年8月

国外○Superconcentrated electrolytes for a high-voltage lithium-ion
2 battery

Jianhui Wang, Yuki Yamada,
Keitaro Sodeyama, Ching HuaNat. Commun., 7, 12032 (2016)
Chian, Yoshitaka Tateyama,Atsuo Yamada

2016年6月

国外○Catalytic Proton Dynamics at the Water/Solid Interface of
3 Ceria Supported Pt Clusters

Matteo Farnesi Camellone,
Fabio Negreiros Ribeiro,
Lucie Szabova, Yoshitaka
Tateyama, Stefano Fabris

2016年7月

国外○Hydrate-melt electrolytes for high-energy-density aqueous
4 batteries

Yuki Yamada, Kenji Usui,
Keitaro Sodeyama, SeongjaeNat. Energy, 13, 16129 (2016)
Ko, Yoshitaka Yateyama,Atsuo Yamada

2016年8月

国外○The Solvation Structure of Lithium Ions in an Ether Based
5 Electrolyte Solution from First-Principles Molecular Dynamics

Martin Callsen, Keitaro
Sodeyama, Zdenek Futera,
J. Phys. Chem. B, 121 (2016)
Yoshitaka Tateyama, Ikutaro
Hamada2016年12月

国外○

2016年12月

国外○

2017年1月

国外○

K. Matsumoto, K. S. Sandhya,
Organometallics, 35 (24) 4099-4105 (2016)
M. Takayanagi, N. Koga, M.
DOI: 10.1021/acs.organomet.6b00804
Nagaoka

2016年12月

国外○

The Journal of Physical Chemistry B, 120(46) 11873-11879 (2016)
DOI: 10.1021/acs.jpcb.6b07827

2016年5月

国外○6Cation Mixing Properties toward Co Diffusion at the LiCoO 2Cathode/ Sulfide Electrolyte Interface in a Solid-State Battery

Enhanced Li-Ion Accessibility in MXene Titanium Carbide by

7 Steric Chloride Termination

An Active Site Opening Mechanism in Ion Pair of (pyridylamide)

8 Hf(IV) Catalyst: An Associative Mechanism

Na+ Binding Is Ineffective in Forming a Primary Substrate

9 Pocket of Thrombin

J. Am Chem. Soc., 138, 11560-11567 (2016)

Jun Haruyama, Keitaro
ACS Appl. Mater. Interfaces (2016)
Sodeyama, Yoshitaka
Tateyama
Satoshi Kajiyama, Lucie
Szabova, Hiroki Iinuma, Akira
Sugahara, Kazuma Gotoh,Adv. Energy Mater., 1601873（2017）
Keitaro Sodeyama, YoshitakaTateyama, Masashi Okubo,
Atsuo Yamada

I. Kurisaki, M. Nagaoka

Formation of Reactant Complex Structure for Initiation

10 Reaction of Lactone Ring-Opening Polymerization byCooperation of Multiple Cyclodextrin
Additive Effect of Fluoroethylene and Difluoroethylene

11 Carbonates for the Solid Electrolyte Interphase Film Formation
in Sodium-Ion Batteries: A Quantum Chemical Study
Revisiting the Stereochemistry of Propylene Isotactic

M.Takayanagi, S.Ito,
K.Matsumoto, M.Nagaoka

The Journal of Physical Chemistry B, 120(29) 7174-7181 (2016)
DOI: 10.1021/acs.jpcb.6b04372

U.Purushotham, N.Takenaka, RSC Advances,6、65232-65242（2016）
M.Nagaoka
DOI: 10.1039/C6RA09560G

2016年7月

国外○

2016年7月

国外○S.K. Sankaran, N.Koga,
M.Nagaoka

Bulletin of the Chemical Society of Japan, 891093-1105 (2016)
DOI:http://dx.doi.org/10.1246/bcsj.20160119

2016年6月

国外○

The Bound Na+ is Negative Effecter for Thrombin-Substrate

I.Kurisaki, M.Takayanagi,
M.Nagaoka

The Journal of Physical Chemistry B, 120(20) 4540-4547 (2016)
DOI: 10.1021/acs.jpcb.6b00976

2016年5月

国外○Evaluation of atomic pressure in the multiple time-step

Y Andoh, A. Yamada, N.
Yoshii, S Okazaki

J. Comput. Chem.

2017年1月

国外○

G. Hamasaka, T. Muto, Y.
Andoh, K. Fujimoto, K. Kato,
Chemistry-A European Journal
M. Takata, S. Okazaki, Y.
Uozumi2016年12月

国外○

Masahiro Kitabata, Kazushi
Fujimoto, Noriyuki Yoshii, and J. Chem. Phys.
Susumu Okazaki

2016年6月

国外○

2016年10月

国外○

12 Polymerization Reaction Mechanism on C2 symmetric[SiH2(Ind)2ZrCH3]+ and [SiH2(Ind)2ZrCH3]+[CH3B(C6F5)3]-

13 Stereospecific Complex Formation

14 integration algorithm

Detailed structural analysis of a self-assembled vesicular
15 amphiphilic NCN-pincer Palladium complex by using wide-angle
X-ray scattering and molecular dynamics calculations
A molecular dynamics study of local pressures and interfacial

16 tensions of SDS micelles and dodecane droplets in water
micelles and dodecane droplets in water

Molecular Dynamics Study of the Morphology of Hydrated

17 Perfluorosulfonic Acid Polymer Membranes

An-Tsung Kuo, Wataru
Shinoda, and Susumu
OkazakiJ. Phys. Chem. C, 2016, 120 (45), pp 25832–25842
DOI: 10.1021/acs.jpcc.6b08015