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）
Assessing the accuracy of the van der Waal density

1 functionals for rare gas and molecular systems

発表者氏名発表した時期

国内・国際の別査読（有りの場合○を記入）

2015年5月

国外○

ACS Nano 9, 8766-8772

2015年8月

国外○

J. Electron Spectrosc. Relat. Phenom.
204, 159-167

2015年10月

国外○

Phys. Rev. Lett. 115, 236101

2015年12月

国外○

Phys. Chem. Chem. Phys. 18, 4541-4546

2016年1月

国外○J. Am Chem. Soc., 137, 10048-10051

2015年8月

国外○Acc. Chem. Res., 49, 554-556

2016年2月

国外○ChemElectroChem 2, 1687-1694

2015年7月

国外○Phys. Chem. Chem. Phys. 17, 27103

2015年9月

国外○J. Electrochem. Soc. 162, A2670-A2678

2015年10月

国外○

発表した場所（学会誌・雑誌名等）

M. Callsen and I. Hamada Phys. Rev. B 91, 195103

T. Ohsawa, M. Saito,I.
Hamada, R. Shimizu,
A single-atom-thick TiO 2 nanomesh on an insulating
K. Iwaya, S. Shiraki,
2oxideZ. Wang, Y. Ikuhara,
T. Hitosugi
S. Yanagisawa, K.
Recent progress in predicting structural andOkumura,
3 electronic properties of organic solids with the van
T. Inaoka, and I.
der Waals density functional
HamadaF. Huttmann,
A. J. Martínez-Galera,
V. Caciuc, N.
Atodiresei,
Tuning the van der Waals Interaction of Graphene with
S. Schumacher, S.
4 Molecules via DopingStandop,
I. Hamada, T. O.
Wehling,
S. Blügel, T. Michely
A. Shiotari, S. Hatta,
Adsorption of reaction of H 2S on Cu(110) with
H. Okuyama, T. Aruga,
5scanning tunneling microscopeand I. Hamada
J. Haruyama, K.
First-Principles Study of Ion Diffusion in PerovskiteSodeyama,
6 Solar Cell Sensitizers
L. Han, Y. Tateyama
J. Haruyama, K.
Surface Properties of CH3NH3PbI3 for Perovskite SolarSodeyama,
7 Cell
L. Han, Y. Tateyama
Yuki Yamada, Ching Hua
Chiang, Keitaro
Corrosion Prevention Mechanism of Aluminum Metal inSodeyama, Jianhui Wang,
8 Superconcentrated Electrolytes
Yoshitaka Tateyama,Atsuo Yamada
A method to calculate redox potentials relative toRyota Jono, Yoshitaka
Tateyama, Koichi
9 the normal hydrogen electrode in nonaqueous solutionby using density functional theory-basedYamashitaKeisuke Ushirogata,
Near-Shore Aggregation Mechanism of Electrolyte
Keitaro Sodeyama,
Zdenek Futera,
10 Decomposition Products to Explain Solid Electrolyte
Interphase Formation
Yoshitaka Tateyama,
Yukihiro Okuno

Investigating crystalline-polarity-dependent
11 electronic structures of GaN by hard x-ray
photoemission and ab-initio calculations
Conservation of the pure adiabatic state in Ehrenfest

12 dynamics of the photoisomerization of molecules

First-principles study on the cosensitization effects

13 of Ru and squaraine dyes on a TiO surface
2Sodium-Ion Intercalation Mechanism in MXene

14 Nanosheets

Life of superoxide in aprotic Li–O 2 battery

15 electrolytes: simulated solvent and counter-ion
effects

A Study on Electrolytic Corrosion of Boron-Doped

16 Diamond Electrodes when Decomposing Organic Compounds
Decomposition of the fluoroethylene carbonate
additive and the glue effect of lithium fluoride
17 products for the solid electrolyte interphase: an abinitio study
Improving DIIS convergence for metallic systems using

18 Gaussian basis set

Molecular dynamics study of the structure of anionic

19 SDS, cationic DTAC,zwitterionic DDAO, and nonionicC12E8 spherical micelles in solution
Molecular dynamics study of the formation mechanisms
20 of ionic SDS andnonionic C12E8 micelles and ndodecane droplets
A molecular dynamics study of the breathing and21 deforming modes of the spherical ionic SDS andnonionic C12E8 micelles
Molecular dynamics study of lipid bilayers modeling

22 the plasma membranes of mouse hepatocytes andhepatomas

Takeo Ohsawa, Shigenori
Ueda, Motohiro Suzuki,
Yoshitaka Tateyama,Appl. Phys. Lett. 107, 171604
Jesse R. Williams, Naoki
Ohashi
Yoshiyuki Miyamoto,
Yoshitaka Tateyama,
Sci. Rep. 5, 18220
Norihisa Oyama,
Takahisa Ohno
Yusuke Ootani,
Keitaro Sodeyama,
Surf. Sci. 649, 66-71
Liyuan Han, YoshitakaTateyama
Satoshi Kajiyama,
Lucie Szabova,
Keitaro Sodeyama,
Hiroki Iinuma, Ryohei
ACS Nano 10, 3334–3341
Morita, Kazuma Gotoh,
Yoshitaka Tateyama,
Masashi Okubo, Atsuo
YamadaJohan Scheers, D.
Lidberg, Keitaro
Phys. Chem. Chem. Phys. 18, 9961-9968
Sodeyama,
Zdenek Futera,
Yoshitaka Tateyama
Takeshi Kashiwada,
Takeshi Watanabe,
ACS Appl. Mater. Interfaces
Yusuke Ootani,
Yoshitaka Tateyama,
Yasuaki Einaga
Yukihiro Okuno,
Keisuke Ushirogata,Phys. Chem. Chem. Phys. 18, 8643-8653
Keitaro Sodeyama,
Yoshitaka Tateyama
David Sulzer,
Chemical Physics Letters 635 (2015)
Satoru Iuchi, Koji
pp. 201–204
Yasuda2015年10月

国外○

2015年12月

国外○

2016年2月

国外○

2016年2月

国外○

2016年2月

国外○

2016年3月

国外○

2016年3月

国外○

2015年7月

国外○

2015年12月

国外○

Chem. Phys.Lett.

2016年1月

国外○

J. Chem. Phys.

2016年1月

国外○

J. Chem. Phys.

2016年2月

国外○

Noriyuki Yoshii,Kazushi
J. Mol. Liq.
Fujimoto,Susumu OkazakiShinji Kawada, MikaKomori, Kazushi
Fujimoto, Noriyuki
Yoshii, Susumu Okazaki
Lin Wang, Kazushi
Fujimoto, Noriyuki
Yoshii, and SusumuOkazaki
Y Andoh, N Aoki, SOkazaki