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○