中井 浩巳

研究成果

年別の研究成果 1990 2021

• 6249 被引用数
• 39 h-index
• 290 Article
• 4 Chapter
• 4 Review article
• 3 Conference contribution
• 6 その他
  • 3 Conference article
  • 2 Comment/debate
  • 1 Editorial

年別の研究成果

年別の研究成果

検索結果

• 2021

  Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density

  Maier, T. M., Ikabata, Y. & Nakai, H., 2021 6 7, In: Journal of Chemical Physics. 154, 21, 214101.

  研究成果: Article › 査読

  • functionals 100%
  • flux density 84%
  • Enthalpy of Atomization 74%
  • gradients 69%
  • expansion 66%

• Database-assisted local unitary transformation method for two-electron integrals in two-component relativistic calculations

  Takashima, C., Seino, J. & Nakai, H., 2021 8 16, In: Chemical Physics Letters. 777, 138691.

  研究成果: Article › 査読

  • Relativistic Calculation 100%
  • Hydrogen Halide 78%
  • Chemical Transformation 36%
  • halides 31%
  • electron scattering 25%

• Effects of A-site composition of perovskite (Sr_1−xBa_xZrO₃) oxides on H atom adsorption, migration, and reaction

  Tanaka, Y., Murakami, K., Doi, S., Ito, K., Saegusa, K., Mizutani, Y., Hayashi, S., Higo, T., Tsuneki, H., Nakai, H. & Sekine, Y., 2021 2 17, In: RSC Advances. 11, 13, p. 7621-7626 6 p.

  研究成果: Article › 査読

  Open Access

  • Perovskite 100%
  • Atoms 75%
  • Adsorption 70%
  • Oxides 62%
  • Hydrogen 57%

• Robust design of D-π-A model compounds using digital structures for organic DSSC applications

  Wang, F., Langford, S. & Nakai, H., 2021 1, In: Journal of Molecular Graphics and Modelling. 102, 107798.

  研究成果: Article › 査読

  • Organic solar cells 100%
  • Dye-sensitized solar cells 89%
  • Dyes 70%
  • dyes 53%
  • solar cells 45%

• Theoretical prediction by DFT and experimental observation of heterocation-doping effects on hydrogen adsorption and migration over the CeO₂(111) surface

  Murakami, K., Mizutani, Y., Sampei, H., Ishikawa, A., Tanaka, Y., Hayashi, S., Doi, S., Higo, T., Tsuneki, H., Nakai, H. & Sekine, Y., 2021 2 28, In: Physical Chemistry Chemical Physics. 23, 8, p. 4509-4516 8 p.

  研究成果: Article › 査読

  Open Access

  • density functional theory 100%
  • adsorption 99%
  • Density Functional Theory 80%
  • hydrogen 79%
  • predictions 69%
  1 被引用数 (Scopus)

• Trajectory Surface Hopping Approach to Condensed-Phase Nonradiative Relaxation Dynamics Using Divide-and-Conquer Spin-Flip Time-Dependent Density-Functional Tight Binding

  Uratani, H., Yoshikawa, T. & Nakai, H., 2021 3 9, In: Journal of chemical theory and computation. 17, 3, p. 1290-1300 11 p.

  研究成果: Article › 査読

  • functionals 100%
  • Relaxation 98%
  • trajectories 83%
  • Trajectories 74%
  • Environment 60%
• 2020

  Agglomeration Suppression of a Fe-Supported Catalyst and its Utilization for Low-Temperature Ammonia Synthesis in an Electric Field

  Sakai, R., Murakami, K., Mizutani, Y., Tanaka, Y., Hayashi, S., Ishikawa, A., Higo, T., Ogo, S., Tsuneki, H., Nakai, H. & Sekine, Y., 2020 3 31, In: ACS Omega. 5, 12, p. 6846-6851 6 p.

  研究成果: Article › 査読

  Open Access

  • Catalyst supports 100%
  • Ammonia 80%
  • Agglomeration 73%
  • Electric fields 69%
  • Electric Field 68%
  6 被引用数 (Scopus)

• Catalytic Dehydrogenation of Ethane over Doped Perovskite via the Mars-van Krevelen Mechanism

  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 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%
  6 被引用数 (Scopus)

• Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube

  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 1, In: Nature communications. 11, 1, 843.

  研究成果: Article › 査読

  Open Access

  • Nanotubes 100%
  • 1,2-cyclohexanediamine 80%
  • Protons 74%
  • nanotubes 69%
  • Nanochannel 65%
  30 被引用数 (Scopus)

• Density-Functional Tight-Binding Study of Carbonaceous Species Diffusion on the (100)-γ-Al₂O₃Surface

  Sakti, A. W., Chou, C. P. & Nakai, H., 2020 3 31, In: ACS Omega. 5, 12, p. 6862-6871 10 p.

  研究成果: Article › 査読

  Open Access

  • Diffusion 100%
  • Aluminum oxide 62%
  • Acetate 57%
  • Energy barriers 49%
  • Carbon 49%
  1 被引用数 (Scopus)

• Fast Nonadiabatic Molecular Dynamics via Spin-Flip Time-Dependent Density-Functional Tight-Binding Approach: Application to Nonradiative Relaxation of Tetraphenylethylene with Locked Aromatic Rings

  Uratani, H., Morioka, T., Yoshikawa, T. & Nakai, H., 2020 12 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%
  1 被引用数 (Scopus)

• Finite-temperature-based time-dependent density-functional theory method for static electron correlation systems

  Yoshikawa, T., Doi, T. & Nakai, H., 2020 6 28, In: Journal of Chemical Physics. 152, 24, 244111.

  研究成果: Article › 査読

  • Electron Correlation 100%
  • Excited State 66%
  • density functional theory 64%
  • Tight-Binding Method 62%
  • Density Functional Theory 52%

• Heteroatom doping effects on interaction of H₂O and CeO₂ (111) surfaces studied using density functional theory: Key roles of ionic radius and dispersion

  Murakami, K., Ogo, S., Ishikawa, A., Takeno, Y., Higo, T., Tsuneki, H., Nakai, H. & Sekine, Y., 2020 1 7, In: Journal of Chemical Physics. 152, 1, 014707.

  研究成果: Article › 査読

  Open Access

  • density functional theory 100%
  • cations 91%
  • Density Functional Theory 80%
  • radii 79%
  • Dissociative Adsorption 53%
  7 被引用数 (Scopus)

• Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations

  Nishimura, Y. & Nakai, H., 2020 7 15, In: Journal of Computational Chemistry. 41, 19, p. 1759-1772 14 p.

  研究成果: Article › 査読

  • Density Functional 98%
  • Molecular Dynamics 91%
  • Divide and conquer 88%
  • Parallelization 83%
  • Replica 59%
  2 被引用数 (Scopus)

• Hydroxide Ion Carrier for Proton Pumps in Bacteriorhodopsin: Primary Proton Transfer

  Ono, J., Imai, M., Nishimura, Y. & Nakai, H., 2020 10 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%
  1 被引用数 (Scopus)

• Large-scale excited-state calculation using dynamical polarizability evaluated by divide-and-conquer based coupled cluster linear response method

  Yoshikawa, T., Yoshihara, J. & Nakai, H., 2020 1 14, In: Journal of Chemical Physics. 152, 2, 024102.

  研究成果: Article › 査読

  • Coupled Cluster 100%
  • Polarizability 81%
  • Random Phase Approximation 63%
  • Excited State 63%
  • Tight Binding Model 52%
  4 被引用数 (Scopus)

• Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method

  Komoto, N., Yoshikawa, T., Nishimura, Y. & Nakai, H., 2020 4 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%
  11 被引用数 (Scopus)

• Machine-learned electron correlation model based on frozen core approximation

  Ikabata, Y., Fujisawa, R., Seino, J., Yoshikawa, T. & Nakai, H., 2020 11 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%
  1 被引用数 (Scopus)

• Non-adiabatic molecular dynamics with divide-and-conquer type large-scale excited-state calculations

  Uratani, H. & Nakai, H., 2020 6 14, In: The Journal of Chemical Physics. 152, 22, p. 224109 1 p.

  研究成果: Article › 査読

  • Excited State 100%
  • Tight-Binding Method 93%
  • Molecular Dynamics 92%
  • Calculation Algorithm 92%
  • molecular dynamics 90%
  3 被引用数 (Scopus)

• Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential

  Fujinami, M., Kageyama, R., Seino, J., Ikabata, Y. & Nakai, H., 2020 6, 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%
  7 被引用数 (Scopus)

• Quantum chemical reaction prediction method based on machine learning

  Fujinami, M., Seino, J. & Nakai, H., 2020, In: Bulletin of the Chemical Society of Japan. 93, 5, p. 685-693 9 p.

  研究成果: Article › 査読

  • Classifier 100%
  • Radical Reaction 20%
  • Molecular Orbital 16%
  • Molecular Structure 12%
  • Chemistry 10%
  4 被引用数 (Scopus)

• Relativistic local hybrid functionals and their impact on 1s core orbital energies

  Maier, T. M., Ikabata, Y., Nakai, H. & Nakai, H., 2020 6 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%
  3 被引用数 (Scopus)

• Simulating the Coupled Structural-Electronic Dynamics of Photoexcited Lead Iodide Perovskites

  Uratani, H., Nakai, H., Nakai, H. & Nakai, H., 2020 6 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%
  6 被引用数 (Scopus)

• Solvent selection scheme using machine learning based on physicochemical description of solvent molecules: Application to cyclic organometallic reaction

  Fujinami, M., Maekawara, H., Isshiki, R., Seino, J., Yamaguchi, J. & Nakai, H., 2020 7, 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%
  2 被引用数 (Scopus)

• Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications

  Inamori, M., Yoshikawa, T., Ikabata, Y., Nishimura, Y. & Nakai, H., 2020 6 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%
  4 被引用数 (Scopus)

• The important role of N₂H formation energy for low-temperature ammonia synthesis in an electric field

  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 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%
  9 被引用数 (Scopus)

• Unveiling controlling factors of the S₀/S₁ minimum energy conical intersection (2): Application to penalty function method

  Inamori, M., Ikabata, Y., Yoshikawa, T. & Nakai, H., 2020 4 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%
  3 被引用数 (Scopus)

• Weighted histogram analysis method for multiple short-time metadynamics simulations

  Ono, J. & Nakai, H., 2020 7 16, In: Chemical Physics Letters. 751, 137384.

  研究成果: Article › 査読

  • Surface Free Energy 100%
  • histograms 94%
  • free energy 70%
  • alanine 55%
  • Simulation 54%
  2 被引用数 (Scopus)
• 2019

  Bond Energy Density Analysis Combined with Informatics Technique

  Nakai, H., Seino, J. & Nakamura, K., 2019 9 12, In: Journal of Physical Chemistry A. 123, 36, p. 7777-7784 8 p.

  研究成果: Article › 査読

  • Bond Energy 100%
  • Chemical Bond 85%
  • flux density 70%
  • chemical bonds 40%
  • dissociation 28%
  2 被引用数 (Scopus)

• Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations

  Nishimura, Y. & Nakai, H., 2019 6 5, In: Journal of Computational Chemistry. 40, 15, p. 1538-1549 12 p.

  研究成果: Article › 査読

  • Molecular Dynamics Simulation 100%
  • Density Functional 94%
  • Divide and conquer 84%
  • Quantum Systems 70%
  • Molecular Dynamics 47%
  16 被引用数 (Scopus)

• Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-Ion Battery

  Chou, C. P., Sakti, A. W., Nishimura, Y. & Nakai, H., 2019 4, 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%
  2 被引用数 (Scopus)

• Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method

  Komoto, N., Yoshikawa, T., Ono, J., Nishimura, Y. & Nakai, H., 2019 3 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%
  7 被引用数 (Scopus)

• Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method Using a Modified Chain-of-Spheres Method

  Maier, T. M., Ikabata, Y. & Nakai, H., 2019 9 10, In: Journal of chemical theory and computation. 15, 9, p. 4745-4763 19 p.

  研究成果: Article › 査読

  • Density Matrix 100%
  • Screening 67%
  • Carrier concentration 51%
  • Chemical Transformation 45%
  • screening 42%
  9 被引用数 (Scopus)

• Extension and acceleration of relativistic density functional theory based on transformed density operator

  Ikabata, Y., Oyama, T., Hayami, M., Seino, J. & Nakai, H., 2019 4 28, In: Journal of Chemical Physics. 150, 16, 164104.

  研究成果: Article › 査読

  Open Access

  • density functional theory 100%
  • operators 92%
  • Density Functional Theory 80%
  • Exchange-Correlation Potential 69%
  • Kinetic Energy 50%
  3 被引用数 (Scopus)

• Finite-temperature-based linear-scaling divide-and-conquer self-consistent field method for static electron correlation systems

  Yoshikawa, T., Doi, T. & Nakai, H., 2019 6 16, In: Chemical Physics Letters. 725, p. 18-23 6 p.

  研究成果: Article › 査読

  • Bond Rotation 100%
  • Hartree-Fock Calculation 86%
  • Electron Correlation 84%
  • self consistent fields 71%
  • Double Bond 55%
  7 被引用数 (Scopus)

• First-principle study of the oxidation mechanism of formaldehyde and hypophosphite for copper and nickel electroless deposition process

  Onabuta, Y., Kunimoto, M., Nakai, H. & Homma, T., 2019 6 1, In: Electrochimica Acta. 307, p. 536-542 7 p.

  研究成果: Article › 査読

  • Electroless plating 100%
  • Hypophosphite 98%
  • Formaldehyde 92%
  • Deposition Process 80%
  • Nickel 68%
  2 被引用数 (Scopus)

• Governing factors of supports of ammonia synthesis in an electric field found using density functional theory

  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 14, In: Journal of Chemical Physics. 151, 6, 064708.

  研究成果: Article › 査読

  Open Access

  • ammonia 100%
  • Electric Field 88%
  • density functional theory 75%
  • synthesis 71%
  • Density Functional Theory 61%
  8 被引用数 (Scopus)

• GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding

  Yoshikawa, T., Komoto, N., Nishimura, Y. & Nakai, H., 2019 12 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%
  7 被引用数 (Scopus)

• Machine-learned electron correlation model based on correlation energy density at complete basis set limit

  Nudejima, T., Ikabata, Y., Seino, J., Yoshikawa, T. & Nakai, H., 2019 7 14, In: Journal of Chemical Physics. 151, 2, 024104.

  研究成果: Article › 査読

  Open Access

  • Electron Correlation Energy 100%
  • Electron Correlation 88%
  • Coupled Cluster Singles and Doubles Theory 63%
  • flux density 59%
  • electrons 31%
  10 被引用数 (Scopus)

• Quantum mechanical molecular dynamics simulations of polaron formation in methylammonium lead iodide perovskite

  Uratani, H., Chou, C. P. & Nakai, H., 2019, In: Physical Chemistry Chemical Physics. 22, 1, p. 97-106 10 p.

  研究成果: Article › 査読

  • Methylammonium 100%
  • Polaron 97%
  • iodides 87%
  • polarons 78%
  • perovskites 64%
  9 被引用数 (Scopus)

• Restoring the iso-orbital limit of the kinetic energy density in relativistic density functional theory

  Maier, T. M., Ikabata, Y. & Nakai, H., 2019 11 7, In: Journal of Chemical Physics. 151, 17, 174114.

  研究成果: Article › 査読

  Open Access

  • Kinetic Energy 100%
  • Indicator 76%
  • flux density 69%
  • kinetic energy 69%
  • density functional theory 66%
  3 被引用数 (Scopus)

• Reversible Sodium Metal Electrodes: Is Fluorine an Essential Interphasial Component?

  Doi, K., Yamada, Y., Okoshi, M., Ono, J., Chou, C. P., Nakai, H. & Yamada, A., 2019 6 11, In: Angewandte Chemie - International Edition. 58, 24, p. 8024-8028 5 p.

  研究成果: Article › 査読

  Open Access

  • Fluorine 100%
  • Sodium 74%
  • Fluorine Atom 63%
  • Electrodes 55%
  • Metals 46%
  26 被引用数 (Scopus)

• Semi-local machine-learned kinetic energy density functional demonstrating smooth potential energy curves

  Seino, J., Kageyama, R., Fujinami, M., Ikabata, Y. & Nakai, H., 2019 11, In: Chemical Physics Letters. 734, 136732.

  研究成果: Article › 査読

  • Kinetic Energy 100%
  • Potential Energy 87%
  • potential energy 73%
  • flux density 69%
  • kinetic energy 69%
  11 被引用数 (Scopus)

• Sodium- and Potassium-Hydrate Melts Containing Asymmetric Imide Anions for High-Voltage Aqueous Batteries

  Zheng, Q., Miura, S., Miyazaki, K., Ko, S., Watanabe, E., Okoshi, M., Chou, C. P., Nishimura, Y., Nakai, H., Kamiya, T., Honda, T., Akikusa, J., Yamada, Y. & Yamada, A., 2019 10 1, In: Angewandte Chemie - International Edition. 58, 40, p. 14202-14207 6 p.

  研究成果: Article › 査読

  • Imide Anion 100%
  • Negative ions 89%
  • Potassium 81%
  • Hydrates 74%
  • Sodium 68%
  32 被引用数 (Scopus)

• Temperature- and pressure-dependent adsorption configuration of NO molecules on Rh(111) surface: A theoretical study

  Hirai, T., Okoshi, M., Ishikawa, A. & Nakai, H., 2019 8, In: Surface Science. 686, p. 58-62 5 p.

  研究成果: Article › 査読

  • Molecules 100%
  • Adsorption 99%
  • adsorption 78%
  • desorption 72%
  • configurations 54%
  3 被引用数 (Scopus)

• Virtual reaction condition optimization based on machine learning for a small number of experiments in high-dimensional continuous and discrete variables

  Fujinami, M., Seino, J., Nukazawa, T., Ishida, S., Iwamoto, T. & Nakai, H., 2019, In: Chemistry Letters. 48, 8, p. 961-964 4 p.

  研究成果: Article › 査読

  • Simulation 100%
  • Reaction Yield 21%
  4 被引用数 (Scopus)
• 2018

  Catalytic performance of Ru, Os, and Rh nanoparticles for ammonia synthesis: A density functional theory analysis

  Ishikawa, A., Doi, T. & Nakai, H., 2018 1, In: Journal of Catalysis. 357, p. 213-222 10 p.

  研究成果: Article › 査読

  • Density functional theory 100%
  • Ammonia 71%
  • ammonia 68%
  • Nanoparticles 66%
  • density functional theory 51%
  29 被引用数 (Scopus)

• Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice I_h, Ice I_c, Ice III, and Melted Ice VI Phases

  Sakti, A. W., Nishimura, Y., Chou, C. P. & Nakai, H., 2018 1 11, In: Journal of Physical Chemistry A. 122, 1, p. 33-40 8 p.

  研究成果: Article › 査読

  • ice 100%
  • functionals 95%
  • Molecular Dynamics 75%
  • molecular dynamics 73%
  • Proton 66%
  8 被引用数 (Scopus)

• Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum

  Hayami, M., Seino, J. & Nakai, H., 2018 8 15, In: International Journal of Quantum Chemistry. 118, 16, e25640.

  研究成果: Article › 査読

  • Angular Momentum 100%
  • contraction 65%
  • heavy elements 59%
  • angular momentum 56%
  • expansion 43%
  3 被引用数 (Scopus)

• Electron-Hopping Brings Lattice Strain and High Catalytic Activity in the Low-Temperature Oxidative Coupling of Methane in an Electric Field

  Ogo, S., Nakatsubo, H., Iwasaki, K., Sato, A., Murakami, K., Yabe, T., Ishikawa, A., Nakai, H. & Sekine, Y., 2018 2 1, In: Journal of Physical Chemistry C. 122, 4, p. 2089-2096 8 p.

  研究成果: Article › 査読

  • catalytic activity 100%
  • Catalyst activity 96%
  • Electrons 78%
  • Positive ions 77%
  • Methane 72%
  14 被引用数 (Scopus)