サブ課題Ａ：新エネルギー源の創出・確保－太陽光エネルギー
サブ課題代表者：天能 精一郎
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）
Configuration interaction combined with spin-projection for

1 strongly correlated molecular electronic structures

Black-Box Description of Electron Correlation with the Spin-

2 Extended Configuration Interaction Model: Implementation andAssessment

発表者氏名発表した場所（学会誌・雑誌名等）発表した時期

国内・国際の 査読（有りの場別合○を記入）

Takashi Tsuchimochi,
Seiichiro Ten-no

J. Chem. Phys. (communications), 144,011101 (2016)2016年1月

国外○

Takashi Tsuchimochi,
Seiichiro Ten-no

J. Chem. Theor. Comp., 12, 1741-1759 (2016)2016年3月

国外○Takashi Tsuchimochi

J. Chem. Phys. 143, 144114 (2015)

2015年8月

国外○

B. Chan, Y. Kawashima,
M. Katouda, T. Nakajima,K. Hirao

J. Am. Chem. Soc. 138, 1420–1429 (2016).

2016年1月

国外○Y. Imamura, M. Kamiya,
T. Nakajima

Chem. Phys. Lett. 648, 60–65 (2016).

2016年1月

国外○T. Shimazaki, T. Nakajima

Chem. Phys. Lett. 647, 132–138 (2016).

2016年3月

国外○M. Shoji, H. Isobe,
Chem. Phys. Lett. 640, 23–30 (2015).
T. Nakajima, K. Yamaguchi

2015年11月

国外○Y. Imamura, M. Kamiya,T. Nakajima

Chem. Phys. Lett. 635, 152–156 (2015).

2015年8月

国外○T. Shimazaki, T. Nakajima

Chem. Phys. Lett. 634, 83–87 (2015).

2015年8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○T. Shimazaki, T. Nakajima

Phys. Chem. Chem. Phys. 17, 12538 (2015).

2015年4月

国外○TSUBAME ESJ, 14, 14–18 (2016).

2016年3月

国内

Theoret. Chem. Acc., 135, 115 (10 pages)(2016)

2016年3月

国外

Spin-flip configuration interaction singles with exact spin-

3 projection: Theory and applications to strongly correlatedsystems
From C60 to Infinity: Large-Scale Quantum Chemistry

4 Calculations of the Heats of Formation of Higher Fullerenes
Theoretical Study on Spin-Forbidden Transitions of Osmium

5 Complexes by Two-component Relativistic Time-dependent
Density Functional Theory
Gaussian-based range-separation approach on Hartree-Fock

6 exchange interaction and second-order perturbation theory

Full Geometry Optimizations of the CaMn4O4 Model Cluster for

7 the Oxygen Evolving Complex of Photosystem IITwo-component Relativistic Time-dependent Density

8 Functional Theory Study on Spin-forbidden Transitions for
Metal Polypyridyl Complexes
Gaussian-based cutoff scheme on Hartree-Fock exchange

9 term of dielectric-dependent potential

How Can We Understand Au8 Cores and Entangled Ligands ofSelenolate- and Thiolate-protected Gold Nanoclusters

10 Au24(ER)20 and Au20(ER)16 (E = Se, S; R = Ph, Me)? A
Theoretical Study

Theoretical study of exciton dissociation through hot states at

11 donor-acceptor interface in organic photocell

マルチGPU超並列クラスタシステムを用いた大規模ナノ炭素分

12 子の電子状態計算

Dipole Analyses for Short-Circuit Current in Organic

13 Photovoltaic Devices of Diketopyrrolopyrrole-Based Donor andPCBM

河東田道夫, 成瀬彰,
中嶋隆人
Shohei Koda, Mikiya Fujii,
Shintaro Hatamiya,
Koichi Yamashita○

Photon-absorbing charge-bridging states in organic bulk

14 heterojunctions consisting of diketopyrrolopyrrole derivatives
and PCBM
Zero-Dimensional Hybrid Organic−Inorganic Halide Perovskite

15 Modeling: Insights from First Principles Giacomo Giorgi, Koichi
Yamashita

Remarkable Dependence of the Final Charge Separation

16 Efficiency on the Donor–Acceptor Interaction in Photoinduced
Electron Transfer

Energy Alignment of Frontier Orbitals and Suppression of17 Charge Recombinations in P3HT/SWNT

Zero-dipole molecular organic cations in mixed organicinorganic halide perovskites: possible chemical solution for the18 reported anomalous hysteresis in the current-voltage curvemeasurements"Analyses on thiophene-based donor–acceptor semiconducting
19 polymers toward designing optical and conductive properties: A
theoretical perspective"

Mikiya Fujii, Woong Shin,
Takuma Yasuda,
Koichi Yamashita

Phys. Chem. Chem. Phys. 18, 9514-9523(2016)

2016年3月

国外○Giacomo Giorgi, Koichi
Yamashita

J. Phys. Chem. Lett., 7, 888-899 (2016)2016年2月

国外○Tomohiro Higashino,Tomoki Yamada,Masanori Yamamoto,
Akihiro Furube,Angewandte Chemie, 55, 629-633 (2016)
Nikolai V. Tkachenko,
Taku Miura, Yasuhiro Kobori,Ryota Jono, Koichi
Yamashita, Hiroshi Imahori

2015年12月

国外○Katsuhiko Nishimra,
Mikiya Fujii, Ryota Jono,
Koichi Yamashita

J. Phys. Chem. C, 119, 26258-26265 (2015)

2015年11月

国外○G. Giorgi, K. Yamashita

Nanotechnology, 26, 442001 (16 pages) (2015)

2015年10月

国外○

T. Matsui, Y. Imamura, I.
Osaka, K. Takimiya, T.
Nakajima

J. Phys. Chem. C, 120, 8305–8314 (2016).

2016年3月

国外○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○

2015年8月

国外○

2015年10月

国外○

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

A single-atom-thick TiO 2 nanomesh on an insulating
2oxideRecent progress in predicting structural and3 electronic properties of organic solids with the vander Waals density functional

発表者氏名発表した場所（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,
K. Iwaya, S. Shiraki, ACS Nano 9, 8766-8772
Z. Wang, Y. Ikuhara,
T. Hitosugi
S. Yanagisawa, K.
J. Electron Spectrosc. Relat. Phenom.
Okumura,204, 159-167
T. Inaoka, and I.
HamadaTuning the van der Waals Interaction of Graphene with

4 Molecules via Doping

5Adsorption of reaction of H 2S on Cu(110) withscanning tunneling microscopeFirst-Principles Study of Ion Diffusion in Perovskite

6 Solar Cell Sensitizers

Surface Properties of CH3NH3PbI3 for Perovskite Solar

7 CellCorrosion Prevention Mechanism of Aluminum Metal in

8 Superconcentrated Electrolytes

A method to calculate redox potentials relative to

9 the normal hydrogen electrode in nonaqueous solution
by using density functional theory-based
Near-Shore Aggregation Mechanism of Electrolyte

10 Decomposition Products to Explain Solid Electrolyte
Interphase Formation
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
2

Sodium-Ion Intercalation Mechanism in MXene

14 Nanosheets

F. Huttmann,
A. J. Martínez-Galera,
V. Caciuc, N.
Atodiresei,
S. Schumacher, S.
Phys. Rev. Lett. 115, 236101
Standop,
I. Hamada, T. O.
Wehling,
S. Blügel, T. Michely
A. Shiotari, S. Hatta,
H. Okuyama, T. Aruga, Phys. Chem. Chem. Phys. 18, 4541-4546
and I. Hamada
J. Haruyama, K.
J. Am Chem. Soc., 137, 10048-10051
Sodeyama,
L. Han, Y. Tateyama
J. Haruyama, K.
Acc. Chem. Res., 49, 554-556
Sodeyama,
L. Han, Y. Tateyama
Yuki Yamada, Ching Hua
Chiang, Keitaro
Sodeyama, Jianhui Wang, ChemElectroChem 2, 1687-1694
Yoshitaka Tateyama,Atsuo Yamada
Ryota Jono, Yoshitaka
Tateyama, Koichi
Phys. Chem. Chem. Phys. 17, 27103
Yamashita
Keisuke Ushirogata,
Keitaro Sodeyama,
J. Electrochem. Soc. 162, A2670-A2678Zdenek Futera,
Yoshitaka Tateyama,
Yukihiro Okuno
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, AtsuoYamada

2015年12月

国外○

2016年1月

国外○

2015年8月

国外○

2016年2月

国外○

2015年7月

国外○

2015年9月

国外○

2015年10月

国外○

2015年10月

国外○

2015年12月

国外○

2016年2月

国外○

2016年2月

国外○Johan Scheers, D.
Lidberg, KeitaroSodeyama,
Zdenek Futera,
Yoshitaka Tateyama
Takeshi Kashiwada,
Takeshi Watanabe,
Yusuke Ootani,
Yoshitaka Tateyama,
Yasuaki Einaga
Yukihiro Okuno,
Keisuke Ushirogata,
Keitaro Sodeyama,
Yoshitaka Tateyama
David Sulzer,
Satoru Iuchi, KojiYasuda

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 nonionic
C12E8 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

Phys. Chem. Chem. Phys. 18, 9961-9968

2016年2月

国外○

ACS Appl. Mater. Interfaces

2016年3月

国外○

Phys. Chem. Chem. Phys. 18, 8643-8653

2016年3月

国外○

Chemical Physics Letters 635 (2015)
pp. 201–204

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 Okazaki
Shinji Kawada, MikaKomori, Kazushi
Fujimoto, Noriyuki
Yoshii, Susumu Okazaki
Lin Wang, Kazushi
Fujimoto, Noriyuki
Yoshii, and SusumuOkazaki

Molecular dynamics study of lipid bilayers modeling

Y Andoh, N Aoki, SOkazaki

22 the plasma membranes of mouse hepatocytes andhepatomas

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 hydratesPlatinum-catalyzed reduction of amides with hydrosilanes

3 bearing dual Si-H groups: a theoretical study of the reaction
mechanism

発表者氏名発表した場所（学会誌・雑誌名等）

発表した時期

国内・国際の 査読（有りの場別合○を記入）

Takuma Yagasaki,
Masakazu Matsumoto,Hideki J. Phys. Chem. C. 120, 3305−3313
Tanaka2016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○

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

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. UosakiElectrochemistry Communications, 66 53–57(2016)

2016年3月

国外○

2016年3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, Hiromi Nakai

J. Comput. Chem. 36, 1075 (2015)

2015年4月

国外○A divide-and-conquer method with approximate Fermi levels for

Takeshi Yoshikawa, Hiromi
Nakai

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○

7 basis set limit

8 parallel computations

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

Masaki Okoshi,
Atsushi Ishikawa,
Yoshiumi Kawamura,
Hiromi Nakai

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

Hiromi Nakai,
Aditya Wibawa Sakti,
Yoshifumi Nishimura

J. Phys. Chem. B 120, 217 (2016)2015年12月

国外○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, Hiromi
Nakai

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

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