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№ 掲載した論文（発表題目）

発表者氏名

発表した場所（学会誌・雑誌等名）

発表した時期

国内・外の
別

査読
（有り）

2018年7月

国外

有

1

Orbital-invariant spin-extended approximate
coupled-cluster for multi-reference systems

2

Full coupled-cluster reduction for accurate
description of strong electron correlation

許恩華、上島基之、天能精
Phys. Rev. Lett., 121 113001 (2018)一郎

2018年9月

国外有3Monte Carlo explicitly correlated many-body
Green’s function theory

C. M. Johnson, A. E.
Doran, 天能精一郎、 S.
HirataJ. Chem. Phys., 149 174112 (2018)2018年11月

国外有

土持崇嗣、天能精一郎

J. Comput. Chem., 40 267-280 (2019)2018年12月

国外有Massively parallel sparse matrix function
calculations with NTPoly

W. Dawson, T. Nakajima

Comput. Phys. Commun. 225, 154–165 (2018).
10.1016/j.cpc.2017.12.010

2018年4月

国外

有Theoretical study on mesoscopic-size impurity
6 effects in the charge separation process oforganic photocells

T. Shimazaki, M.
Tashiro, T. Nakajima

Phys. Chem. Chem. Phys. 20, 14846–14854(2018). 10.1039/c7cp08125a

2018年5月

国外有High-throughput screening of perovskite oxynitride
7 and oxide materials for visible-light
photocatalysis

K. Sawada, T. Nakajima

APL Mater. 6, 101103 (2018).
10.1063/1.5041784

2018年10月

国外

有

W. Uemura, T. Nakajima

Phys. Rev. A 99, 012519 (2019).
10.1103/PhysRevA.99.012519

2019年1月

国外

有Extending spin-symmetry projected coupled-cluster
4 to large model spaces using an iterative nullspace projection technique

5

8Antisymmetrized geminal powers with larger
chemical basis sets

土持崇嗣、天能精一郎

J. Chem. Phys., 149 044109 (2018)

A simple model for relative energies of all
B. Chan, Y. Kawashima,
fullerenes reveals the interplay between intrinsic
W. Dawson, M. Katouda,
9resonance and structural deformation effects in
T. Nakajima, K. Hirao
medium-sized fullerenes

J. Chem. Theory Comput. 15, 1255–1264(2019). 10.1021/acs.jctc.8b00981

2019年1月

国外

有

2018年4月

国外有

J. Mater. Chem. C, 6, 10197-10201 (2018)2018年9月

国外有

J. Phys. Chem. Lett., 9, 5891-5896 (2018)2018年9月

国外有James S. M. Anderson,
Juan I. Rodríguez, PaulW. Ayers, Daniel E.
Trujillo-González;Chemistry: A European Journal, 25, 2538Andreas W. Goetz; Jochen 2544 (2019)
Autschbach, F. L.
Castillo-Alvarado,
Koichi Yamashita

2019年1月

国外

有

2019年1月

国外

有

2019年1月

国外

有Azusa Muraoka, Mikiya
Fujii, Kenji Mishima,
Investigations on the charge transfer mechanism at
Hiroki Matsunaga,
Phys. Chem. Chem. Phys., 20, 12193 (2018)
10 donor/acceptor interfaces in the quest for
Hiroaki Benten, Hideo
descriptors of organic solar cell performance
Ohkita, Shinzaburo Ito,
Koichi Yamashita

11

Giacomo Giorgi, Koichi
Two-dimensional optical excitations in mixed
Yamashita and Maurizia
valence Cs2Au2I6 fully inorganic double perovskite
PalummoNature of the Electronic and Optical Excitationsof Ruddlesden-Popper Hybrid Organic-Inorganic
12
Perovskites: The Role of the Many-Body
Interactions

13

Molecular QTAIM Topology Is Sensitive toRelativistic Corrections

Giacomo Giorgi, Koichi
Yamashita and Maurizia
Palummo

Significance of hydrogen bonding and other
Pradeep Varadwaj, Arpita
noncovalent interactions in determining octahedral
Varadwaj, Helder M.
Scientific Reports, 9(1):50 (2019)14
tilting in the CH3NH3PbI3 hybrid organic-inorganic
Marques, and Koichi
halide perovskite solar cell semiconductor
Yamashita

Regression model for stabilization energies
15 associated with anion ordering in perovskite-type
oxynitrides

Masanori Kaneko, Mikiya
Fujii, Takashi Hisatomi, Journal of Energy Chemistry, 36, 7-14
Koichi Yamashita,(2019)
Kazunari Domen

16

Effect of Nuclear Motion on Charge Transport in
Fullerenes

Saeid Arabnejad, Amrita
Frontiers in Energy Research, 7:3, 1-7
Pal, Koichi Yamashita,(2019)
Sergei Manzhos

2019年1月

国外有17First-principles study on visible light absorptionof defected SrNbO3

Masanori Kaneko, Kenji
Mishima, Koichi
Yamashita

2019年2月

国外

有

2019年3月

国内

有発表した時期

国内・外の
別

査読
（有り）

Simulation of Conductive Atomic Force Microscopy
18 of Organic Photovoltaics by Dynamic Monte Carlo
MethodJ. Photochemistry & Photobiology A:
Chemistry, 375, 175–180 (2019)

Eisuke Kawashima, Mikiya
Chem. Lett. (doi:10.1246/cl.190041) (2019)
Fujii, Koichi Yamashita

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
２．学会誌・雑誌等における論文掲載№ 掲載した論文（発表題目）

発表者氏名

発表した場所（学会誌・雑誌等名）

Lei Yan, Yang Sun,
Yoshiyuki Yamamoto,Shusuke Kasamatsu,
Ikutaro Hamada, andOsamu Sugino

Journal of Chemical Physics

2018年10月

国外

有Direct coupling of first-principles calculations
2 with replica exchange Monte Carlo sampling of ion
disorder in solids

Shusuke Kasamatsu andOsamu Sugino

Journal of Physics: Condensed matter2019年2月

国外有First-Principles Microkinetic Analysis of NO + CO
3 Reactions on Rh(111) Surface toward Understanding
NOx Reduction Pathways

Atsushi Ishikawa,
Yoshitaka Tateyama

J. Phys. Chem. C 122, 17378-17388

2018年7月

国外

有

2019年1月

国外

有Hydrogen adsorption on Pt(111) revisited from
1 random phase approximation

Structures, Electronic States, and Reactions at
Yukihiro Okuno, Keisuke
Interfaces between LiNi0.5Mn1.5O4 Cathode andUshirogata, Keitaro
J. Phys. Chem. C 123, 2267-2277
4Ethylene Carbonate Electrolyte: A First-Principles Sodeyama, Ganes Shukri,
Study
Yoshitaka Tateyamaリチウムイオン電池 Solid Electrolyte Interphase(SEI) に関する第一原理計算研究2019年2月

国内

有Seiji Kasahara, Taiga
Ogose, Norihito Ikemiya,
Takashi Yamamoto,Keisuke Natsui, Yasuyuki
Yokota, Raymond A. Wong,Anal. Chem. 91, 4980-4986
Shota Iizuka, Nagahiro
Hoshi, Yoshitaka
Tateyama, Yousoo Kim,
Masashi Nakamura,
Yasuaki Einaga

2019年3月

国外

有Norio Takenaka, Masataka
The Chemical Record, 19, 1-13 (2019)
Nagaoka

2019年3月

国外

有The crucial role of electron transfer from
8 interfacial molecules in the negative potential
shift of Au electrode immersed in ionic liquids

Physical Chemistry Chemical Physics, 20,
T. Inagaki, N. Takenaka,
29362 (2018)
and M. Nagaoka

2018年10月

国外

有Atomistic chemical computation of Olefin
polymerization reaction catalyzed by
9(pyridylamido)hafnium(IV) complex: Application of
Red Moon simulation

K. Matsumoto, M.
Journal of Computational Chemistry, 40, 421
Takayanagi, Y. Suzuki,(2019)
N. Koga, and M. Nagaoka

2018年10月

国外

有Concentration Effect of Fluoroethylene Carbonate
10 on the Formation of Solid Electrolyte Interphase
Layer in Sodium-Ion Batteries

A. Bouibes, N. Takenaka,
ACS Applied Materials & Interfaces, 10,
T. Fujie, K. Kubota, S.
28525 (2018)
Komaba, and M. Nagaoka

2018年8月

国外

有

Red Moon methodology compatible with quantum
mechanics/molecular mechanics framework:
11
Application to solid electrolyte interphase film
formation in lithium-ion battery system

T. Fujie, N. Takenaka,
Y. Suzuki, and M.
Nagaoka

2018年7月

国外

有2018年5月

国外

有

5

6

In Situ Spectroscopic Study on the Surface
Hydroxylation of Diamond Electrodes

Microscopic Elucidation of Solid-Electrolyte
Interphase (SEI) Film Formation via Atomistic
7 Reaction Simulations: Importance of Functional
Groups of Electrolyte and Intact Additive
Molecules

館山佳尚

J. Comput. Chem. Jpn. 18, 18-28

The Journal of Chemical Physics, 149,
044113 (2018)

C. Bistafa, Y. Kitamura,
Cost-Effective Method for Free-Energy Minimization
M. T. C. Martins-Costa, Journal of Chemical Theory and Computation,
12 in Complex Systems with Elaborated Ab Initio
M. Nagaoka, and M. F. 14, 3262, (2018)
Potentials
Ruiz-López

Exploring the effect of pendent side chain length
on the structural and mechanical properties of13
hydrated perfluorosulfonic acid polymer membranes
by molecular dynamics simulation

A.-T. Kuo, K. Takeuchi,
A. Tanaka, S. Urata, S. Polymer, 146, 53-62
Okazaki, W. Shinoda

2018年5月

国外有Difference in molecular mechanisms governingchanges in membrane properties of phospholipid
14
bilayers induced by addition of nonionic andzwitterionic surfactants

Y. Andoh, S. Kitou, S.
OkazakiJ. Mol. Liquids, 271, 933–941

2018年9月

国外

有Molecular mechanism of material deformation andfailure in butadiene rubber: Insight from all-atom
15
molecular dynamics simulation using a bondbreaking potential model

R. S. Payal, K.
Fujimoto, C. Jang, W.
Shinoda, Y. Takei, H.
Shima, K. Tsunoda, S.
OkazakiPolymer, 170, 113–119

2019年3月

国外有Development of dissociative force field for all16 atomistic molecular dynamics calculation of
fracture of polymers

K. Fujimoto, R. S.
Payal, T. Hattori, W.
J. Comp. Chem. accepted.
Shinoda, M. Nakagaki, S.
Sakaki, S. Okazaki

国外

有

発表した時期

国内・外の
別

査読
（有り）

J. Phys. Chem. B 122, 7718-7725 (2018).

2018年7月

国外

有On the Phase Behaviors of Hydrocarbon and Noble
Gas Clathrate Hydrates: Dissociation Pressures,
2
Phase Diagram, Occupancies, and Equilibrium with
Aqueous Solution

H. Tanaka, T. Yagasaki,
J. Chem. Phys. 149, 074502, 1-15 (2018).
M. Matsumoto

2018年8月

国外

有Phase diagram of ice polymorphs under3 negative pressure considering the limits ofmechanical stability

T. Matsui, T. Yagasaki,
J. Chem. Phys. 150, 04102, 1-6 (2019).
M. Matsumoto, H. Tanaka

2019年1月

国外

有

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
２．学会誌・雑誌等における論文掲載№ 掲載した論文（発表題目）

1

Phase Diagrams of TIP4P/2005, SPC/E, and TIP5P
Water at High Pressure

発表者氏名

T. Yagasaki, M.
Matsumoto, H. Tanaka

発表した場所（学会誌・雑誌等名）

Molecular Dynamics Study of Kinetic Hydrate
4 Inhibitors: The Optimal Inhibitor Size and Effectof Guest Species

T. Yagasaki, M.
Matsumoto, H. Tanaka

2019年1月

国外

有Lithiation Products of a Silicon Anode Based on
5 Soft X-ray Emission Spectroscopy: A TheoreticalStudy

A. Lyalin, V. G.
Kuznetsov, A. Nakayama,
I. V. Abarenkov, I. I.
J. Phys. Chem. C, 122, 11096-11108 (2018).
Tupitsyn, I. E. Gabis,
K. Uosaki, and T.
Taketsugu

2018年5月

国外有

A First-Order Interacting Space Approach to
Excited-State Molecular Interaction:
6
Solvatochromic Shift of p-Coumaric Acid andRetinal Schiff BaseK. Yanai, K. Ishimura,
A. Nakayama, and J.
Hasegawa

2018年6月

国外

有

Defect-induced efficient dry reforming of methane
7 over two-dimensional Ni/h-boron nitride nanosheet
catalysts

Y. Cao, P. Maitarad, M.
Gao, T. Taketsugu, H.
App. Catal. B: Environ., 238, 51-60 (2018).
Li, T. Yan, L. Shi, andD. Zhang

2018年7月

国外

有Visualization of the Intrinsic Reaction Coordinate
T. Tsutsumi, Y. Ono, Z. J. Chem. Theory Comput., 14, 4263-4270
8 and Global Reaction Route Map by ClassicalArai, and T. Taketsugu (2018).
Multidimensional Scaling

2018年7月

国外有

K. Sakaushi, M. Eckardt,
Microscopic Electrode Processes in the FourA. Lyalin, T. Taketsugu,
ACS Catalysis, 8, 8162-8176 (2018).
9 Electron Oxygen Reduction on Highly Active CarbonR. J. Behm, and K.
Based Electrocatalysts
Uosaki2018年7月

国外

有

T. Tsutsumi, Y.
On-the-fly molecular dynamics study of theHarabuchi, R. Yamamoto,Chem. Phys., 515, 564-571 (2018).
10 excited-state branching reaction of α-methyl-cisS. Maeda, and T.
stilbene
Taketsugu

2018年8月

国外

有

2018年9月

国外

有2018年10月

国外

有

11

Theoretical investigations on hydrogen peroxide
decomposition in aquo

12Constraint Structure Optimization to a Specific
Minimum Using Ionization Energy

T. Tsuneda and T.
Taketsugu

J. Phys. Chem. C 123, 1806-1816 (2019).

J. Chem. Theory Comput., 14, 3643 (2018).

Phys. Chem. Chem. Phys., 20, 24992-24999(2018).

I. Harada, A. Nakayama,
J. Comput. Chem., 40, 507-514 (2019)
J. Hasegawa

Ab initio surface hopping excited-state molecular
dynamics approach on the basis of spin-orbit
13
coupled states: An application to the A-band
photodissociation of CH3I

M. Kamiya and T.
Taketsugu

2018年11月

国外有

S. Debnath, X. Song, M.
Fagiani, M. Weichman, M.
Gao, S. Maeda, T.
J. Phys. Chem. C, 123, 8439–8446 (2019).
Taketsugu, W. Schöllkopf, A. Lyalin, D.
Neumark, and K. Asmis

2018年12月

国外有Combined Automated Reaction Pathway Searches and
15 Sparse Modeling Analysis for Catalytic Properties
of Lowest Energy Twins of Cu13

T. Iwasa, T. Sato, M.
Takagi, M. Gao, A.
Lyalin, M. Kobayashi, K. J. Phys. Chem. A, 123, 210-217 (2019).
Shimizu, S. Maeda, andT. Taketsugu

2019年1月

国外有Soft X-ray Li-K and Si-L2,3 Emission from
16 Crystalline and Amorphous Lithium Silicides in
Lithium-ion Batteries AnodeA. Lyalin, V. G.
Kuznetsov, A. Nakayama,
I. V. Abarenkov, I. I. J. Electrochem. Soc., 166, A5362-A5368
Tupitsyn, I. E. Gabis, (2019).
K. Uosaki, and T.
Taketsugu

2019年1月

国外有

The Role of Nitrogen-doping and the Effect of the
17 pH on the Oxygen Reduction Reaction on Highly
Active Nitrided Carbon Sphere Catalysts

M. Eckardt, K. Sakaushi,
A. Lyalin, M. Wassner,
Electrochimica Acta, 299, 736-748 (2019).
N. Hüsing, T. Taketsugu,
and R.J. Behm

2019年1月

国外

有

14

18

CO2 Adsorption on Ti3O6ˉ: A Novel Carbonate
Binding Motif

Ab initio surface hopping molecular dynamics onthe dissociative recombination of CH3+

Low-lying Excited States of hqxcH and Zn-hqxc
19 Complex: Toward Understanding IntramolecularProton Transfer Emission

20

Perspective on Density-Functional Tight-Binding
Parameterization towards Transition Metals

J. Comput. Chem., 40, 456-463 (2019).

T. Taketsugu and Y.
KobayashiComp. Theo. Chem., 1150, 1-9 (2019).

2019年1月

国外有

M. Ebina, Y. Kondo, T.
Iwasa, T. Taketsugu

Inorg. Chem., 58, 4686–4698 (2019).

2019年3月

国外

有分子シミュレーション研究会会誌アンサンブル
20, 8 (2018)2018年1月

国内

有

周建斌、中井浩巳

21

分割統治型密度汎関数強束縛(DC-DFTB)法に対する最近の開発と応用22

光受容タンパク質の機構解明に向けた分割統治型時間依 河本奈々、吉川武司、小野J. Comput. Chem. Jpn 17, 127 (2018)
存密度汎関数強束縛法の開発
純一、中井浩巳

西村好史、中井浩巳

分子シミュレーション研究会会誌アンサンブル
20, 18-23 (2018)2018年1月

国内

有2018年10月

国内

有2018年11月

国外

有Nana Komoto, Takeshi
Development of Large-Scale Excited-State
Yoshikawa, Junichi Ono, J. Chem. Theory Comput. 15, 1719-1727
24 Calculations Based on the Divide-and-Conquer Time(2019)
Yoshifumi Nishimura,
Dependent Density Functional Tight-Binding Method
Hiromi Nakai

2019年1月

国外

有DCDFTBMD : Divide-and-Conquer Density Functional
25 Tight-Binding Program for Huge-System Quantum
Mechanical Molecular Dynamics Simulations

2019年3月

国外

有

2019年3月

国内

有Development of Divide-and-Conquer Density23 Functional Tight-Binding Method for Theoretical
Research on Li-ion Battery

26 DCDFTBMDプログラムの公開

Chien-Pin Chou, Aditya
Wibawa Sakti, Yoshifumi Chem. Rec. 19, 746-757 (2019).
Nishimura, Hiromi Nakai

Yoshifumi Nishimura,
Hiromi Nakai

J. Comput. Chem. 40, 1538-1549 (2019)

西村好史、吉川武司、中井
J. Comput. Chem. Jpn 17, A21 (2018)
浩巳