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）

国内・国際の 査読（有りの場
別合○を記入）発表した場所（学会誌・雑誌名等）

発表した時期

Explicitly correlated frequency-independent second-orderYu-ya Ohnishi and Seiichiro
J. Comput. Chem., 37 2447-2453 (2016)
Ten-no2016年8月

国外○

General technique for analytical derivatives of post-projected

Takashi Tsuchimochi andSeiichiro Ten-no

J. Chem. Phys., 146 074104 (2017)2017年1月

国外○

Andreas Grüneis, So Hirata,
Yu-ya Onishi and Seiichiro J. Chem. Phys., 146 080901 (2017)
Ten-no2017年2月

国外○J. Chem. Phys., 146 104106 (2017)2017年3月

国外○Takashi Tsuchimochi andSeiichiro Ten-no

J. Chem. Theor. Comp., 13 1667-1681 (2017)2017年2月

国外○T. Shimazaki, T. Nakajima

J. Chem. Phys. 144, 234906 (2016).

2016年6月

国外○

M. Shoji, H. Isobe, T.
Nakajima, K. Yamaguchi

Chem. Phys. Lett. 658, 354–363 (2016).

2016年8月

国外○

2016年8月

国外○

1 Green's function for accurate ionization potentials
2 Hartree-Fock

Perspective: Explicitly correlated electronic structure theory

3 for complex systems

Analytic energy gradient of projected Hartree–Fock within

4 projection after variation

Bridging Single- and Multireference Domains for Electron

5 Correlation: Spin-Extended Coupled Electron PairApproximation

発表者氏名

Motoyuki Uejima andSeiichiro Ten-no“Theoretical study on the cooperative exciton dissociation

6 process based on dimensional and hot charge-transfer state
effects in an organic photocell”“Large-scale QM/MM calculations of the CaMn4O5 cluster in

7 the oxygen-evolving complex of photosystem II: Comparisonswith EXAFS structures”“Spectroscopic and computational study of acetic acid and its

8 cyclic dimer in the near-infrared region”“Application of the dielectric-dependent screened exchange

K. B. Beć, Y. Futami, M. J. W
J. Phys. Chem. A 120, 6170−6183 (2016).
ójcik, T. Nakajima, Y. Ozaki
T. Shimazaki, T. Nakajima

Phys. Chem. Chem. Phys. 18, 27554−27563(2016). DOI: 10.1039/C6CP04863C

2016年9月

国外○“Massively parallel algorithm and implementation of RI-MP2

M. Katouda, A. Naruse, Y.
Hirano, T. Nakajima

J. Comput. Chem. 37, 2623−2633 (2016). DOI:
10.1002/jcc.24491

2016年9月

国外○“Quantum chemical calculations of basic molecules: alcohols

K. B. Beć, M. J. Wójcik, T.
Nakajima

NIR news, 27(8), 15−21 (2016). DOI:
10.1255/nirn.1650

2016年11月

国外○”酢酸−リン酸アニオンクラスターの分子間水素結合における核川島雪生, 澤田啓介,中嶋隆人, 立川仁典

J. Comput. Chem. Japan, 15, 203−209 (2016).
http://doi.org/10.2477/jccj.2016-0043

2016年12月

国内○

9 potential approach to organic photocell materials”

10 energy calculation for peta-scale many-core supercomputers”
11 and carboxylic acids”

12 の量子揺らぎの効果に関する理論的研究”

MPI/OpenMP hybrid parallel algorithm for resolution of identitysecond-order Møller–Plesset perturbation calculation ofM. Katouda, T. Nakajima

J. Comput. Chem. 38, 489–507 (2017). DOI:
10.1002/jcc.24701

2017年1月

国外○

Y. Akinaga, T. Nakajima

J. Phys. Chem. A 121, 827–835 (2017). DOI:
10.1021/acs.jpca.6b10921

2017年1月

国外○

T. Shimazaki, K. Kitaura, D. J. Chem. Phys. 146, 084109 (2017). doi:
Fedorov, T. Nakajima
http://dx.doi.org/10.1063/1.4976646

2017年2月

国外○Electrical anharmonicity in hydrogen bonded systems. Complete N. Rekik, J. Suleiman, M. J. WPhys. Chem. Chem. Phys. 19, 5917–5931
ójcik, H. T. Flakus, T.
(2017).
gaseous (CH3)2O...HCl complex
Nakajima

2017年1月

国外○13 analytical energy gradient for massively parallel multicore
supercomputers

Two-component relativistic equation-of-motion coupled-

14 cluster methods for excitation energies and ionization
potentials of atoms and molecules
Group molecular orbital approach to solve the Huzinaga

15 subsystem self-consistent-field equations

16 interpretation of the IR spectra of Cl-H stretching band in theLarge-scale QM/MM calculations of the CaMn4O5 cluster inthe S3 state of the oxygen evolving complex of photosystem II.
17 Comparison between water-inserted and no water-inserted
structures

M. Shoji, H. Isobe, T.
Nakajima, Y. Shigeta, M.
Faraday Discussions 198, 83–106 (2017).
Suga, F. Akita, J.-R. Shen, K.
Yamaguchi

2016年11月

国外○

Infrared spectroscopy and Born–Oppenheimer molecular

M. Gług, M. Brela, M. Boczar,
A. Turek, Ł. Boda, M. Wójcik, J. Phys. Chem. B 121, 479–489 (2017).
T. Nakajima, Y. Ozaki

2016年12月

国外○Shohei Koda, Mikiya Fujii,Shintaro Hatamiya, Koichi
Yamashita

Theor. Chem. Acc., 135(5), 115 - 124

2016年4月

国外○

Tomoyuki Hata, Giacomo
Giorgi, Koichi Yamashita

Nano Lett., 2016, 16 (4), pp 2749–2753

2016年4月

国外○E. Watanabe, J. Rossmeisl, M.
Bjorketun, H. Ushiyama, K. J. Phys. Chem. C, 120, 8096-8103
Yamashita

2016年4月

国外○

Tomotaka Kunisada, Hiroshi
Int. J. Quant. Chem., 116, 1205-1213
Ushiyama, Koichi Yamashita

2016年5月

国外○

Ayaka Kuroki, Hiroshi
Bull. Chem. Soc. Japan, 89, 804-809
Ushiyama, Koichi Yamashita

2016年7月

国外○Ayaka Kuroki, Hiroshi
Computational and Theoretical Chemistry,Ushiyama, Koichi Yamashita 1090, 214-217

2016年8月

国外○2016年8月

国外○18 dynamics simulation study on deuterium substitution in thecrystalline benzoic acid
"Dipole Analyses for Short-Circuit Current in Organic

19 Photovoltaic Devices of Diketopyrrolopyrrole-Based Donor andPCBM""The Effects of the Organic–Inorganic Interactions on the20 Thermal Transport Properties of CH3NH3PbI3"
21"Atomic-scale analysis of the RuO 2/water interface underelectrochemical conditions""A new implementation of ab initio Ehrenfest dynamics using

22 electronic configuration basis – exact formulation withmolecular orbital connection and effective propagation scheme

23 “Proton Transfer Dynamics in Protonated Benzene”“Theoretical studies on ammonia borane dehydrogenation

24 catalyzed by iron pincer complexes”“Does Organic/Organic Interface Mimic Band Bending by

25 Deforming Structure?”

Ryota Jono, Eriko
Watanabea, Mikiya Fujii,
Koichi Yamashita

J. of Photochem. Photobio. A: Chemistry, 330,
181-185

“Structural and electronic features of small hybrid organic–

Giacomo Giorgi, Tomohiro Phys. Chem. Chem. Phys., DOI:Yoshihara, Koichi Yamashita 10.1039/c6cp03193e

2016年9月

国外○“Thermal Effect on Morphology and Performance of Organic

E. Kawashima, M. Fujii, K.
Yamashita

Phys. Chem. Chem. Phys., 18, 26456 – 26465

2016年9月

国外○"Photon-absorbing charge-bridging states in organic bulk

Mikiya Fujii, Woong Shin,Takuma Yasuda, Koichi
Yamashita

Phys Chem Chem Phys, 18(14), 9514 -9523

2016年10月

国外○

2016年12月

国外○

2017年1月

国外○Tomoyuki Hata,GiacomoGiorgi,Claudia
J. Phys. Chem. C, 121, 3724-3733
Caddeo,Alessandro Mattoni,KoichiYamashita

2017年1月

国外○32 Density Functional Tight Binding study”

Saeid Arabnejad, Koichi
Phys. Chem. Chem. Phys., 19, 7560-7567
Yamashita, Sergei Manzhos

2017年2月

国外○“Synthesis of Quinoidal Fused Oligosiloles by Rhodium33 Catalyzed Stitching Reaction and Theoretical Investigation ofTheir Properties”

Ryo Shintani, Nana Misawa,Tomohiro Tsuda, Ryo Iino,
J. Am. Chem. Soc., 139, 3861-3867
Mikiya Fujii, Koichi
Yamashita, Kyoko Nozaki

2017年2月

国外○Eriko Watanabe, Hiroshi
ACS Appl. Mater. Interfaces, 9, 9559-9566
Ushiyama, Koichi Yamashita

2017年3月

国外○

26 inorganic halide perovskite clusters: a theoretical analysis”
27 Photovoltaics”

28 heterojunctions consisting of diketopyrrolopyrrole derivatives
and PCBM""Anion Ordering in CaTaO 2N: Structural Impact on the29
Photocatalytic Activity. Insights from First-Principles""Charge Carrier Trapping at Surface Defects of Perovskite

30 Solar Cell Absorbers: A First-Principles Study""On the development of a classical interatomic potential for

31 MAPbBr"“Defects in crystalline PVDF: a Density Functional Theory –"First-principles study of the band diagrams and Schottky-type

34 barrier heights of aqueous Ta3N5 interfaces"

Ayako Kubo, Giacomo Giorgi,
Chem Mater., 29, 539-545
Koichi Yamashita
Hiroki Uratani, Koichi
Yamashita

J. Phys. Chem. Lett., 8, 742-746