検索結果
2022
Katsurayama, Y. ,
Ikabata, Y. ,
Maeda, H. ,
Segi, M. ,
Nakai, H. &
Furuyama, T. ,
2022 1月 10 ,
In: Chemistry - A European Journal. 28 ,
2 , e202103223.
研究成果: Article › 査読
Phthalocyanine
100%
Infrared radiation
85%
Catalysts
84%
Phthalocyanines
56%
Solvent
46%
protease
100%
ligands
67%
Ion Pair
60%
Molecular Dynamics
49%
molecular dynamics
48%
Shoji, Y. ,
Tanaka, N. ,
Ikabata, Y. ,
Sakai, H. ,
Hasobe, T. ,
Koch, N. ,
Nakai, H. &
Fukushima, T. ,
2022 1月 3 ,
In: Angewandte Chemie - International Edition. 61 ,
1 , e202113549.
研究成果: Article › 査読
Fluorescence
100%
Excited states
48%
Viscosity
47%
X ray analysis
43%
Chemical stability
39%
2021
Kashida, J. ,
Shoji, Y. ,
Ikabata, Y. ,
Taka, H. ,
Sakai, H. ,
Hasobe, T. ,
Nakai, H. &
Fukushima, T. ,
2021 10月 25 ,
In: Angewandte Chemie - International Edition. 60 ,
44 ,
p. 23812-23818 7 p. 研究成果: Article › 査読
Antiaromatic Compound
100%
Phosphorescence
99%
Excited states
91%
Quantum efficiency
85%
Ground state
82%
Shoji, Y. ,
Ikabata, Y. ,
Ryzhii, I. ,
Ayub, R. ,
El Bakouri, O. ,
Sato, T. ,
Wang, Q. ,
Miura, T. ,
Karunathilaka, B. S. B. ,
Tsuchiya, Y. ,
Adachi, C. ,
Ottosson, H. ,
Nakai, H. ,
Ikoma, T. &
Fukushima, T. ,
2021 9月 27 ,
In: Angewandte Chemie - International Edition. 60 ,
40 ,
p. 21817-21823 7 p. 研究成果: Article › 査読
Phosphorescence
100%
Triplet State
55%
Ground state
55%
Derivatives
45%
Blue
40%
functionals
100%
flux density
84%
Enthalpy of Atomization
74%
gradients
69%
expansion
66%
Relativistic Calculation
100%
Hydrogen Halide
78%
Chemical Transformation
36%
halides
31%
electron scattering
25%
Tanaka, Y. ,
Murakami, K. ,
Doi, S. ,
Ito, K. ,
Saegusa, K. ,
Mizutani, Y. ,
Hayashi, S. ,
Higo, T. ,
Tsuneki, H. ,
Nakai, H. &
Sekine, Y. ,
2021 2月 17 ,
In: RSC Advances. 11 ,
13 ,
p. 7621-7626 6 p. 研究成果: Article › 査読
Perovskite
100%
Atoms
75%
Adsorption
70%
Oxides
62%
Hydrogen
57%
Sakti, A. W. ,
Chou, C. P. ,
Nishimura, Y. &
Nakai, H. ,
2021 4月 ,
In: Chemistry Letters. 50 ,
4 ,
p. 568-571 4 p. 研究成果: Article › 査読
Diffusion
100%
Dioxygen
78%
Tight-Binding Method
60%
Surface
51%
Metal Oxide
33%
Onabuta, Y. ,
Kunimoto, M. ,
Wang, S. ,
Fukunaka, Y. ,
Nakai, H. &
Homma, T. ,
2021 , (Accepted/In press)
In: Journal of Physical Chemistry C. 研究成果: Article › 査読
Surface diffusion
100%
Electrodeposition
83%
electrodeposition
68%
Adatoms
62%
Surface Diffusion
53%
Tight-Binding Method
100%
Energy
31%
Application
21%
Nakai, H. ,
Takemura, T. ,
Ono, J. &
Nishimura, Y. ,
2021 10月 7 ,
In: Journal of Physical Chemistry B. 125 ,
39 ,
p. 10947-10963 17 p. 研究成果: Article › 査読
Proton transfer
100%
Protons
65%
Molecular dynamics
61%
Proton Transfer
49%
Molecular Dynamics
40%
Organic solar cells
100%
Dye-sensitized solar cells
89%
Dyes
70%
dyes
53%
solar cells
45%
Tight Binding Model
100%
Hamiltonians
89%
Molecular dynamics
84%
functionals
70%
Excited states
62%
Murakami, K. ,
Mizutani, Y. ,
Sampei, H. ,
Ishikawa, A. ,
Tanaka, Y. ,
Hayashi, S. ,
Doi, S. ,
Higo, T. ,
Tsuneki, H. ,
Nakai, H. &
Sekine, Y. ,
2021 2月 28 ,
In: Physical Chemistry Chemical Physics. 23 ,
8 ,
p. 4509-4516 8 p. 研究成果: Article › 査読
density functional theory
100%
adsorption
99%
Density Functional Theory
80%
hydrogen
79%
predictions
69%
functionals
100%
Relaxation
98%
trajectories
83%
Trajectories
74%
Environment
60%
2020
Sakai, R. ,
Murakami, K. ,
Mizutani, Y. ,
Tanaka, Y. ,
Hayashi, S. ,
Ishikawa, A. ,
Higo, T. ,
Ogo, S. ,
Tsuneki, H. ,
Nakai, H. &
Sekine, Y. ,
2020 3月 31 ,
In: ACS Omega. 5 ,
12 ,
p. 6846-6851 6 p. 研究成果: Article › 査読
Catalyst supports
100%
Ammonia
80%
Agglomeration
73%
Electric fields
69%
Electric Field
68%
Toko, K. ,
Ito, K. ,
Saito, H. ,
Hosono, Y. ,
Murakami, K. ,
Misaki, S. ,
Higo, T. ,
Ogo, S. ,
Tsuneki, H. ,
Maeda, S. ,
Hashimoto, K. ,
Nakai, H. &
Sekine, Y. ,
2020 5月 14 ,
In: Journal of Physical Chemistry C. 124 ,
19 ,
p. 10462-10469 8 p. 研究成果: Article › 査読
Dehydrogenation
100%
Perovskite
98%
dehydrogenation
92%
Ethane
90%
mars
84%
Otake, K. I. ,
Otsubo, K. ,
Komatsu, T. ,
Dekura, S. ,
Taylor, J. M. ,
Ikeda, R. ,
Sugimoto, K. ,
Fujiwara, A. ,
Chou, C. P. ,
Sakti, A. W. ,
Nishimura, Y. ,
Nakai, H. &
Kitagawa, H. ,
2020 12月 1 ,
In: Nature communications. 11 ,
1 , 843.
研究成果: Article › 査読
Nanotubes
100%
1,2-cyclohexanediamine
80%
Protons
74%
nanotubes
69%
Nanochannel
65%
Sakti, A. W. ,
Chou, C. P. &
Nakai, H. ,
2020 3月 31 ,
In: ACS Omega. 5 ,
12 ,
p. 6862-6871 10 p. 研究成果: Article › 査読
Diffusion
100%
Aluminum oxide
62%
Acetate
57%
Energy barriers
49%
Carbon
49%
Uratani, H. ,
Morioka, T. ,
Yoshikawa, T. &
Nakai, H. ,
2020 12月 8 ,
In: Journal of chemical theory and computation. 16 ,
12 ,
p. 7299-7313 15 p. 研究成果: Article › 査読
Excited states
100%
Molecular dynamics
67%
Density functional theory
59%
functionals
56%
Relaxation
55%
Electron Correlation
100%
Excited State
66%
density functional theory
64%
Tight-Binding Method
62%
Density Functional Theory
52%
Murakami, K. ,
Ogo, S. ,
Ishikawa, A. ,
Takeno, Y. ,
Higo, T. ,
Tsuneki, H. ,
Nakai, H. &
Sekine, Y. ,
2020 1月 7 ,
In: Journal of Chemical Physics. 152 ,
1 , 014707.
研究成果: Article › 査読
density functional theory
100%
cations
91%
Density Functional Theory
80%
radii
79%
Dissociative Adsorption
53%
Density Functional
98%
Molecular Dynamics
91%
Divide and conquer
88%
Parallelization
83%
Replica
59%
Ono, J. ,
Imai, M. ,
Nishimura, Y. &
Nakai, H. ,
2020 10月 1 ,
In: Journal of Physical Chemistry B. 124 ,
39 ,
p. 8524-8539 16 p. 研究成果: Article › 査読
Proton transfer
100%
Protons
65%
hydroxides
62%
Pump
53%
Ions
50%
Coupled Cluster
100%
Polarizability
81%
Random Phase Approximation
63%
Excited State
63%
Tight Binding Model
52%
Komoto, N. ,
Yoshikawa, T. ,
Nishimura, Y. &
Nakai, H. ,
2020 4月 14 ,
In: Journal of chemical theory and computation. 16 ,
4 ,
p. 2369-2378 10 p. 研究成果: Article › 査読
Molecular orbitals
100%
Excited states
97%
Ground state
88%
Tight-Binding Method
87%
Lowest Unoccupied Molecular Orbital
66%
Ikabata, Y. ,
Fujisawa, R. ,
Seino, J. ,
Yoshikawa, T. &
Nakai, H. ,
2020 11月 14 ,
In: Journal of Chemical Physics. 153 ,
18 , 184108.
研究成果: Article › 査読
Electron Correlation Energy
100%
Electron Correlation
88%
approximation
38%
flux density
34%
electrons
31%
Excited State
100%
Tight-Binding Method
93%
Molecular Dynamics
92%
Calculation Algorithm
92%
molecular dynamics
90%
Fujinami, M. ,
Kageyama, R. ,
Seino, J. ,
Ikabata, Y. &
Nakai, H. ,
2020 6月 ,
In: Chemical Physics Letters. 748 , 137358.
研究成果: Article › 査読
Kinetic Energy
100%
flux density
69%
kinetic energy
69%
density functional theory
66%
orbitals
61%
Classifier
100%
Radical Reaction
20%
Molecular Orbital
16%
Molecular Structure
12%
Chemistry
10%
Maier, T. M. ,
Ikabata, Y. ,
Nakai, H. &
Nakai, H. ,
2020 6月 7 ,
In: Journal of Chemical Physics. 152 ,
21 , 0010400.
研究成果: Article › 査読
functionals
100%
Orbital
88%
orbitals
74%
Density Matrix
73%
Energy
50%
Uratani, H. ,
Nakai, H. ,
Nakai, H. &
Nakai, H. ,
2020 6月 4 ,
In: Journal of Physical Chemistry Letters. 11 ,
11 ,
p. 4448-4455 8 p. 研究成果: Article › 査読
Perovskite
100%
iodides
81%
Lead
67%
perovskites
60%
Iodide
57%
Fujinami, M. ,
Maekawara, H. ,
Isshiki, R. ,
Seino, J. ,
Yamaguchi, J. &
Nakai, H. ,
2020 7月 ,
In: Bulletin of the Chemical Society of Japan. 93 ,
7 ,
p. 841-845 5 p. 研究成果: Article › 査読
Solvent
100%
Molecule
74%
Application
67%
Reaction Yield
14%
Inamori, M. ,
Yoshikawa, T. ,
Ikabata, Y. ,
Nishimura, Y. &
Nakai, H. ,
2020 6月 15 ,
In: Journal of Computational Chemistry. 41 ,
16 ,
p. 1538-1548 11 p. 研究成果: Article › 査読
Tight-Binding Method
100%
Density Functional
97%
Flip
76%
Hydrogen Fluoride
41%
Energy
31%
Murakami, K. ,
Tanaka, Y. ,
Sakai, R. ,
Toko, K. ,
Ito, K. ,
Ishikawa, A. ,
Higo, T. ,
Yabe, T. ,
Ogo, S. ,
Ikeda, M. ,
Tsuneki, H. ,
Nakai, H. &
Sekine, Y. ,
2020 7月 1 ,
In: Catalysis Today. 351 ,
p. 119-124 6 p. 研究成果: Article › 査読
Catalyst supports
100%
Ammonia
80%
Electric fields
69%
Electric Field
68%
Turnover Frequency
41%
Inamori, M. ,
Ikabata, Y. ,
Yoshikawa, T. &
Nakai, H. ,
2020 4月 14 ,
In: Journal of Chemical Physics. 152 ,
14 , 144108.
研究成果: Article › 査読
penalty function
100%
intersections
65%
molecular orbitals
63%
Molecular Orbital
58%
Excited Electronic State
38%
Surface Free Energy
100%
histograms
94%
free energy
70%
alanine
55%
Simulation
54%
2019
Bond Energy
100%
Chemical Bond
85%
flux density
70%
chemical bonds
40%
dissociation
28%
Molecular Dynamics Simulation
100%
Density Functional
94%
Divide and conquer
84%
Quantum Systems
70%
Molecular Dynamics
47%
Chou, C. P. ,
Sakti, A. W. ,
Nishimura, Y. &
Nakai, H. ,
2019 4月 ,
In: Chemical Record. 19 ,
4 ,
p. 746-757 12 p. 研究成果: Article › 査読
Tight-Binding Method
100%
Lithium-ion batteries
71%
Ions
55%
Diffusion
41%
Molecular dynamics
25%
Komoto, N. ,
Yoshikawa, T. ,
Ono, J. ,
Nishimura, Y. &
Nakai, H. ,
2019 3月 12 ,
In: Journal of chemical theory and computation. 15 ,
3 ,
p. 1719-1727 9 p. 研究成果: Article › 査読
Excited states
100%
Tight-Binding Method
89%
Excited State
47%
Ground state
45%
Aldehydes
43%
Density Matrix
100%
Screening
67%
Carrier concentration
51%
Chemical Transformation
45%
screening
42%
Ikabata, Y. ,
Oyama, T. ,
Hayami, M. ,
Seino, J. &
Nakai, H. ,
2019 4月 28 ,
In: Journal of Chemical Physics. 150 ,
16 , 164104.
研究成果: Article › 査読
density functional theory
100%
operators
92%
Density Functional Theory
80%
Exchange-Correlation Potential
69%
Kinetic Energy
50%
Bond Rotation
100%
Hartree-Fock Calculation
86%
Electron Correlation
84%
self consistent fields
71%
Double Bond
55%
Electroless plating
100%
Hypophosphite
98%
Formaldehyde
92%
Deposition Process
80%
Nickel
68%
Murakami, K. ,
Tanaka, Y. ,
Hayashi, S. ,
Sakai, R. ,
Hisai, Y. ,
Mizutani, Y. ,
Ishikawa, A. ,
Higo, T. ,
Ogo, S. ,
Seo, J. G. ,
Tsuneki, H. ,
Nakai, H. &
Sekine, Y. ,
2019 8月 14 ,
In: Journal of Chemical Physics. 151 ,
6 , 064708.
研究成果: Article › 査読
ammonia
100%
Electric Field
88%
density functional theory
75%
synthesis
71%
Density Functional Theory
61%
Yoshikawa, T. ,
Komoto, N. ,
Nishimura, Y. &
Nakai, H. ,
2019 12月 5 ,
In: Journal of Computational Chemistry. 40 ,
31 ,
p. 2778-2786 9 p. 研究成果: Article › 査読
Density Functional
98%
Excited States
97%
Divide and conquer
88%
Proton Transfer
60%
Excited State
53%
Nudejima, T. ,
Ikabata, Y. ,
Seino, J. ,
Yoshikawa, T. &
Nakai, H. ,
2019 7月 14 ,
In: Journal of Chemical Physics. 151 ,
2 , 024104.
研究成果: Article › 査読
Electron Correlation Energy
100%
Electron Correlation
88%
Coupled Cluster Singles and Doubles Theory
63%
flux density
59%
electrons
31%
Methylammonium
100%
Polaron
97%
iodides
87%
polarons
78%
perovskites
64%