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 and
Seiichiro 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 and
Seiichiro 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 Pair
Approximation

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○

12 の量子揺らぎの効果に関する理論的研究””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○

MPI/OpenMP hybrid parallel algorithm for resolution of identity
second-order Møller–Plesset perturbation calculation of
13 analytical energy gradient for massively parallel multicore
supercomputers

M. Katouda, T. Nakajima

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

2017年1月

国外○

9 potential approach to organic photocell materials”

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

Two-component relativistic equation-of-motion coupled-

14 cluster methods for excitation energies and ionization

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. W
Phys. Chem. Chem. Phys. 19, 5917–5931
ójcik, H. T. Flakus, T.
(2017).
gaseous (CH3)2O...HCl complex
Nakajima

2017年1月

国外○

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○

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○

Y. Akinaga, T. Nakajima

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 the

Large-scale QM/MM calculations of the CaMn4O5 cluster in
the S3 state of the oxygen evolving complex of photosystem II.

17 Comparison between water-inserted and no water-inserted
structures
Infrared spectroscopy and Born–Oppenheimer molecular

18 dynamics simulation study on deuterium substitution in the
crystalline benzoic acid
"Dipole Analyses for Short-Circuit Current in Organic

19 Photovoltaic Devices of Diketopyrrolopyrrole-Based Donor and
PCBM""The Effects of the Organic–Inorganic Interactions on the

20 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○

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

28 heterojunctions consisting of diketopyrrolopyrrole derivatives
and PCBM"29"Anion Ordering in CaTaO 2N: Structural Impact on the
Photocatalytic Activity. Insights from First-Principles"

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

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 of
Their 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○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○"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"

Hiroki Uratani, Koichi
Yamashita

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

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

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○

2016年8月

国外○

Hydrate-melt electrolytes for high-energy-density aqueous

4 batteries

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

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

The Solvation Structure of Lithium Ions in an Ether Based

5 Electrolyte Solution from First-Principles Molecular Dynamics

6

Cation Mixing Properties toward Co Diffusion at the LiCoO 2
Cathode/ 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

Formation of Reactant Complex Structure for Initiation

10 Reaction of Lactone Ring-Opening Polymerization by
Cooperation 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

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○

I. Kurisaki, M. Nagaoka

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

2016年5月

国外○

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

2016年7月

国外○

2016年7月

国外○

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, Yoshitaka
Tateyama, Masashi Okubo,
Atsuo Yamada

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

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○

2016年12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

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

Masahiro Kitabata, Kazushi
Fujimoto, Noriyuki Yoshii, and J. Chem. Phys.
Susumu Okazaki
An-Tsung Kuo, Wataru
Shinoda, and Susumu
Okazaki

2016年6月

国外○

J. Phys. Chem. C, 2016, 120 (45), pp 25832–
25842
DOI: 10.1021/acs.jpcc.6b08015

2016年10月

国外○

発表した場所（学会誌・雑誌名等）

発表した時期

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）

発表者氏名

Formation of clathrate hydrates of water-soluble guest

Takuma Yagasaki, Masakazu
J. Phys. Chem. C. 120. 21512-21521 (2016)
Matsumoto, Hideki Tanaka

Exploring the Mechanism of Ultrafast Intersystem Crossing in

Y. Harabuchi, J. Eng, E.
Gindensperger, T. Taketsugu, J. Chem. Theo. Comp., 12, 2335–2345 (2016).
S. Maeda, and C. Daniel
K. Shimada, A. Kobayashi, Y.
Ono, H. Ohara, T. Hasegawa,T. Taketsugu, E. Sakuda, S. J. Phys. Chem. C, 120, 16002–16011 (2016).
Akagi, N. Kitamura, and M.
Kato
Maeda Chihiro, Shimonishi
Junta, Miyazaki Ray,
Chemistry, Eur. J. 22, 6556-6563 (2016).
Hasegawa Jun-ya, Ema
Tadashi

1 molecules

2 Re(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational
Modes and Spin-Vibronic Quantum Dynamics
Core-Structure-Dependent Luminescence of Thiolato-Bridged

3 Copper(I) Cluster Complexes

Highly Active and Robust Metalloporphyrin Catalysts for the

4 Synthesis of Cyclic Carbonates from a Broad Range of
Epoxides and Carbon Dioxide
Nonadiabatic Pathways of Furan and Dibenzofuran: What Makes

5 Dibenzofuran Fluorescent?

Theoretical Study of Hydrogenation Catalysis of Phosphorus

6 Compound and Prediction of Catalyst with High Activity andWide Application Scope
Structural dynamics of photochemical reactions probed by
7 time-resolved photoelectron spectroscopy using high harmonic
pulse
Theoretical study on mechanism of the photochemical ligand

8 substitution of fac-[ReI(bpy)(CO)3(PR3)]+ complex

Artiﬁcial Force Induced Reaction (AFIR) Method for Exploring

9 Quantum Chemical Potential Energy Surfaces

国内・国際の 査読（有りの場
別合○を記入）

2016年9月

国外○

2016年4月

国外○

2016年4月

国外○

2016年5月

国外○

Y. Harabuchi, T. Taketsugu,
Chem. Lett., 45, 940-942 (2016).
and S. Maeda

2016年5月

国外○

G. Zeng, S. Maeda, T.
Taketsugu, and S. Sakaki

2016年5月

国外○

R. Iikubo, T. Sekikawa, Y.
Faraday Discuss., 194, 147-160 (2016).
Harabuchi, and T. Taketsugu

2016年5月

国外○

K. Saita, Y. Harabuchi, T.
Phys. Chem. Chem. Phys., 18, 17557-17564
Taketsugu, O. Ishitani, and S.
(2016).
Maeda

2016年6月

国外○

S. Maeda, Y. Harabuchi, M.
Takagi, T. Taketsugu, and K. Chem. Rec., 16, 2232–2248 (2016).
Morokuma

2016年6月

国外○

ACS Catal., 6, 4859–4870 (2016).

A DFT and Multi-configurational Perturbation Theory Study on

10 O2 Binding to a Model Heme Compound via the Spin-change

Y. Kitagawa, Y. Chen, N.
Phys. Chem. Chem. Phys. 18, 18137-18144
Nakatani, A. Nakayama, and(2016).
J. Hasegawa

2016年7月

国外○

Chem. Rec., 16, 2324–2337 (2016).

2016年7月

国外○

K. Watanabe, N. Nakatani, A.
Nakayama, M. Higashi, and J. Inorg. Chem. 55, 8082-8090 (2016).
Hasegawa

2016年8月

国外○

2016年8月

国外○

2016年8月

国外○

2016年9月

国外○

2016年10月

国外○

J. Hasegawa, R. Miyazaki, C.
Chem. Rec. 16 2260-2267 (2016).
Maeda, and T. Ema

2016年10月

国外○

T. Kudo, T. Taketsugu, and M.
J. Phys. Chem. A, 120, 8699–8715 (2016).
S. Gordon

2016年10月

国外○

Y. Harabuchi, R. Yamamoto,
S. Maeda, S. Takeuchi, T. J. Phys. Chem. A, 120, 8804–8812 (2016).
Tahara, and T. Taketsugu

2016年10月

国外○

20 Branching Ratio of Unimolecular Decomposition

Y. Sumiya, T. Taketsugu, andJ. Comp. Chem., 38, 101-109 (2017).
S. Maeda

2016年10月

国外○

Atomically thin hexagonal boron nitride nanofilm for Cu
21 protection: The importance of film perfection

M. H. Khan, S. S. Jamali, A.
Lyalin, P. J. Molino, L. Jiang,
Adv. Mater., 29, 1603937 (2017).
H. K. Liu, T. Taketsugu, andZ. Huang

2016年11月

国外○

Electronic Polarization Effect of the Water Environment in
22 Charge-Separated Donor-Acceptor Systems: An Effective
Fragment Potential Model Study

Kazuma Yanai, Kazuya
Ishimura, Akira Nakayama,Michael Schmidt, Mark
Gordon, Jun-ya Hasegawa

2016年12月

国外○

Barrier
When inert becomes active: fascinating route for catalyst

11 design

Spin-blocking effect in CO and H 2 binding reactions to

12 molybdenocene and tungstenocene: A theoretical study on thereaction mechanism via minimum energy intersystem-crossing
Divide-and-Conquer Hartree–Fock–Bogoliubov Method and Its

13 Application to Conjugated Diradical Systems

Highly Efficient Electrochemical Hydrogen Evolution Reaction at

14 Insulating Boron Nitride Nanosheet on Inert Gold Substrate

Multi-Step Intersystem Crossing Pathways in Cinnamate-

15 Based UV-B Sunscreens

Catalytic Hydrogenation of Carbon Dioxide with Ammonia-

16 Borane by Pincer-type Phosphorus Compound: A Theoretical
Prediction
Theoretical Study on Highly Active Bifunctional

17 Metalloporphyrin Catalysts for the Coupling Reaction of
Epoxides with Carbon Dioxide
Ab initio Molecular Dynamics Study of H 2 Formation Inside
18 POSS Compounds. 2. The Effect of an Encapsulated Hydrogen
Molecule
Ab Initio Molecular Dynamics Study of the Photoreaction of

19 1,1′-Dimethylstilbene Upon S0 → S1 Excitation

Full Rate Constant Matrix Contraction Method for Obtaining

A. Lyalin, M. Gao, and T.
Taketsugu

M. Kobayashi and T.
Taketsugu

Chem. Lett., 45, 1268-1270 (2016).

K. Uosaki, G. Elumalai, H. C.
Dinh, A. Lyalin, T. Taketsugu, Scientific Reports, 6, 32217 (2016).
and H. Noguchi
K. Yamazaki, Y. Miyazaki, Y.
Harabuchi, T. Taketsugu, S.
Maeda, Y. Inokuchi, S.-n.
J. Phys. Chem. Lett., 7, 4001-4007 (2016).
Kinoshita, M. Sumida, Y.
Onitsuka, H. Kohguchi, M.
Ehara, and T. Ebata
G. Zeng, S. Maeda, T.
Taketsugu, and S. Sakaki

J. Am. Chem. Soc. (Communication), 138,
13481–13484 (2016).

J. Phys. Chem. A 120, 10273–10280 (2016)

M. Gao, D. Horita, Y. Ono, A.
J. Phys. Chem. C, 121, 2661–2668 (2017).
Lyalin, S. Maeda, and T.
Taketsugu

2017年1月

国外○Interface Effects in Hydrogen Elimination Reaction from

A. Lyalin, K. Shimizu, and T.
J. Phys. Chem. C, 121, 3488–3495 (2017).
Taketsugu

2017年1月

国外○

Two-Dimensional Corrugated Porous Carbon-, Nitrogen-

K. Sakaushi, A. Lyalin, S.
Tominaka, T. Taketsugu, and ACS Nano, 11, 1770-1779 (2017).
K. Uosaki

2017年1月

国外○

Y. Harabuchi, T. Taketsugu,
Chem. Phys. Lett., 674, 141–145 (2017).
and S. Maeda

2017年2月

国外○

2017年2月

国外○

K. Albrecht, K. Matsuoka, D.
Yokoyama, Y. Sakai, A.
Chem. Commun., 53, 2439-2442 (2017)
Nakayama, K. Fujita, and K.
Yamamoto

2017年2月

国外○

Yuya Nakajima, Junji Seino,
J. Chem. Theory Comput. 12, 2181 (2016)
Hiromi Nakai

2016年4月

国外○

Atsushi Ishikawa, Masahiro
Chem. Phys. Lett. 655-656, 103 (2016)
Kamata, Hiromi Nakai

2016年5月

国外○

Chem. Phys. Lett. 657, 65 (2016)2016年5月

国外○

Hiroaki Nishizawa, Yoshifumi
Nishimura, Masato Kobayashi, J. Comput. Chem. 37, 1983 (2016)
Stephan Irle, Hiromi Nakai

2016年6月

国外○

23 Isomerization in Gold Clusters upon O 2 Adsorption
24 Isopropanol by Ni13 Cluster on θ-Al2O3(010) Surface

25 Framework/Metal Heterojunction for Efficient Multi-ElectronTransfer Processes with Controlled Kinetics
Combined Gradient Projection / Single Component Artificial
Force Induced Reaction (GP/SC-AFIR) Method for an Efficient
26 Search of Minimum Energy Conical Intersection (MECI)
Geometries
Density matrix renormalization group (DMRG) method as a
27 common tool for large active-space CASSCF/CASPT2
calculations
Thermally activated delayed fluorescence OLEDs with fully
28 solution processed organic layers exhibiting nearly 10% external
quantum efficiency
Implementation of Analytical Energy Gradient of Spin-

29 Dependent General Hartree–Fock Method Based on the
Infinite-Order Douglas–Kroll–Hess Relativistic Hamiltonian with
Quantum chemical approach for condensed-phase

30 thermochemistry (IV): Solubility of gaseous molecules
Assessment of self-consistent field convergence in spin-

31 dependent relativistic calculations

Three pillars for achieving quantum mechanical molecular
dynamics simulations of huge systems: Divide-and-conquer,
32 density-functional tight-binding, and massively parallel
computation
Quantum chemistry beyond Born–Oppenheimer approximation

33 on a quantum computer: A simulated phase estimation study
34

CO2化学吸収法に対する計算化学研究：エネルギー・環境問題への挑戦
Informatics-Based Energy Fitting Scheme for Correlation

35 Energy at Complete Basis Set Limit

The divide-and-conquer second-order proton propagator

36 method based on nuclear orbital plus molecular orbital theory
for the efficient computation of proton binding energies

N. Nakatani and S. Guo

Masahiko Nakano, Junji
Seino, Hiromi Nakai

J. Chem. Phys., 146, 094102 (2017)

Libor Veis, Jakub Visnak,
Hiroaki Nishizawa, Hiromi
Nakai, Jiri Pittner

Int. J. Quantum Chem. 116, 1328 (2016)2016年6月

国外○

寺西慶，石川敦之，
中井浩巳

J. Comput. Chem. Jpn. 15, A15 (2016)2016年7月

国内○

J. Comput. Chem. 37, 2304 (2016)2016年7月

国外○

2016年9月

国外○

Junji Seino, Hiromi Nakai

Yusuke Tsukamoto, Yasuhiro
Ikabata, Jonathan Romero, Phys. Chem. Chem. Phys. 18, 27422 (2016)
Andres Reyes, Hiromi Nakai

Relativistic frozen core potential scheme with relaxation of

Yuya Nakajima, Junji Seino,
Chem. Phys. Lett. 663, 97 (2016)
Masao Hayami, Hiromi Nakai

2016年9月

国外○

Efficient pole-search algorithm for dynamic polarizability:

Hiromi Nakai, Takeshi
Yoshikawa, Yutaro Nonaka

J. Comput. Chem. 38, 7 (2017)2016年10月

国外○

量子化学計算情報を記述子とした機械学習に基づく反応予測手

藤波美起登，清野淳司，
中井浩巳

J. Comput. Chem. Jpn. 15, 63 (2016)2016年10月

国内○

Yuya Nakajima, Junji Seino,Michael W. Schmidt, Hiromi J. Comput. Chem. Jpn. 15, 68 (2016)
Nakai

2016年10月

国内○

J. Comput. Chem. Jpn. 15, 148 (2016)2016年10月

国内○

Masaki Okoshi, Yuki Yamada,Shinichi Komaba, Atsuo
J. Electrochem. Soc. 164, A54 (2017)
Yamada, Hiromi Nakai

2016年12月

国外○

Int. J. Quantum Chem., 117 (10), e25356 (9pages) (2017)2017年1月

国外○

A. W. Sakti, Y. Nishimura, H.
J. Phys. Chem. B, 121 (6), 1362-1371 (2017)
Nakai

2017年1月

国外○

K. Teranishi, A. Ishikawa, H.
Bull. Chem. Soc. Jpn., 90 (4), 451-460 (2017)
Sato, H. Nakai

2017年1月

国外○

2017年1月

国外○

37 core electrons

38 Toward alternative excited-state calculation for large systems
39 法の開発

Implementation of Efficient Two-component Relativistic Method

40 Using Local Unitary Transformation to GAMESS Program

核・電子軌道法における原子核軌道エネルギーとプロトン束縛エ41 ネルギー計算

Theoretical Analysis of Interactions between Potassium Ions

42 and Organic Electrolyte Solvents: A Comparison with Lithium,
Sodium, and Magnesium Ions

五十幡康弘，中井浩巳

Development of spin-dependent relativistic open-shell Hartree-

43 Fock theory with time-reversal symmetry (I): The unrestricted

M. Nakano, J. Seino, H. Nakai

approach
Divide-and-conquer-type density-functional tight-binding

44 simulations of hydroxide ion diffusion in bulk water

Systematic investigation of thermodynamic properties of amine

45 solvents for CO 2 chemical absorption Using the cluster-

continuum model
Y. Shoji, Y. Ikabata, Q. Wang,
Unveiling a new aspect of simple aryboronic esters: Long-lived
D. Nemoto, A. Sakamoto, N.
46 room-temperature phosphorescence from the heavy atom-free Tanaka, J. Seino, H. Nakai, T. J. Am. Chem. Soc., 139 (7), 2728-2733 (2017)
molecules
Fukushima
Relativistic effect on enthalpy of formation for transition-metal

47 complexes

Development of spin-dependent relativistic open-shell Hartree-

48 Fock theory with time-reversal symmetry (II): The restricted
open-shell approach

Y. Nakajima, J. Seino, H.
Nakai

Chem. Phys. Lett., 673, 24-29 (2017)2017年1月

国外○

M. Nakano, Nakamura, J.
Seino, H. Nakai

Int. J. Quantum Chem., 117 (10), e25366 (12pages) (2017)2017年2月

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2017年3月

国外○

2017年3月

国外○

Universal formulation of second-order generalized Møller-

49 Plesset perturbation theory for a spin-dependent twocomponent relativistic many-electron Hamiltonian
Development of an excited-state calculation method for large
50 systems using dynamical polarizability: A divide-and-conquer
approach at the time-dependent density functional level

M. Nakano, J. Seino, H. Nakai Chem. Phys. Lett., 675, 137-144 (2017)

H. Nakai, T. Yoshikawa

J. Chem. Phys., 146 (12), 124123 (12 pages)(2017)

Decomposition of effective exchange integrals of radical dimers

51 using bond energy density analysis

Electronic Polarization Effect of the Water Environment in

52 Charge-Separated Donor–Acceptor Systems: An Effective
Fragment Potential Model Study

53 Intel Xeon Phi上でのSMASHによる並列化DFT計算の性能評価

Y. Ikabata, H. Nakai

Chem. Lett.10.1246/cl.170208(2017)

Kazuma Yanai, Kazuya
Ishimura, Akira Nakayama, J. Phys. Chem. A, 120, 10273-10280 (2016).
Michael W. Schmidt, Mark S.
齊藤 天菜，望月 祐志，
山崎 大，石村 和也

J. Comput. Chem. Jpn., 15, 92-96 (2016).

2017年3月

国外○

2016年11月

国外○

2016年11月

国内○