中井 浩巳

研究成果

年別の研究成果 1990 2005 2007 2009 2010 2011 2012 2013 2015 2016 2017 2018 2019 2020 2021 2022

• 6837 被引用数
• 41 h-index
• 300 Article
• 6 Review article
• 4 Chapter
• 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

• 2022

  Direct Near Infrared Light–Activatable Phthalocyanine Catalysts

  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%
  1 被引用数 (Scopus)

• Multiple protonation states in ligand-free SARS-CoV-2 main protease revealed by large-scale quantum molecular dynamics simulations

  Ono, J., Koshimizu, U., Fukunishi, Y. & Nakai, H., 2022 5月, In: Chemical Physics Letters. 794, 139489.

  研究成果: Article › 査読

  Open Access

  • protease 100%
  • ligands 67%
  • Ion Pair 60%
  • Molecular Dynamics 49%
  • molecular dynamics 48%

• Tetraaryldiborane(4) Can Emit Dual Fluorescence Responding to the Structural Change around the B–B Bond

  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%
  2 被引用数 (Scopus)
• 2021

  An Air- and Water-Stable B₄N₄-Heteropentalene Serving as a Host Material for a Phosphorescent OLED

  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%
  2 被引用数 (Scopus)

• An Element-Substituted Cyclobutadiene Exhibiting High-Energy Blue Phosphorescence

  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%
  7 被引用数 (Scopus)

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

  Maier, T. M., Ikabata, Y. & Nakai, H., 2021 6月 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%
  1 被引用数 (Scopus)

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

  Takashima, C., Seino, J. & Nakai, H., 2021 8月 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月 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%

• Is oxygen diffusion faster in bulk ceo2 or on a (111)-ceo2 surface? a theoretical study

  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%
  2 被引用数 (Scopus)

• Multiscale Simulation of Irregular Shape Evolution during the Initial Stage of Zn Electrodeposition on a Negative Electrode Surface

  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%

• Quantum chemical calculations for up to one hundred million atoms using dcdftbmd code on supercomputer fugaku

  Nishimura, Y. & Nakai, H., 2021 8月, In: Chemistry Letters. 50, 8, p. 1546-1550 5 p.

  研究成果: Article › 査読

  • Tight-Binding Method 100%
  • Energy 31%
  • Application 21%

• Quantum-Mechanical Molecular Dynamics Simulations on Secondary Proton Transfer in Bacteriorhodopsin Using Realistic Models

  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%
  4 被引用数 (Scopus)

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

  Wang, F., Langford, S. & Nakai, H., 2021 1月, 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%
  1 被引用数 (Scopus)

• Scalable Ehrenfest Molecular Dynamics Exploiting the Locality of Density-Functional Tight-Binding Hamiltonian

  Uratani, H. & Nakai, H., 2021 12月 14, In: Journal of chemical theory and computation. 17, 12, p. 7384-7396 13 p.

  研究成果: Article › 査読

  • Tight Binding Model 100%
  • Hamiltonians 89%
  • Molecular dynamics 84%
  • functionals 70%
  • Excited states 62%

• 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月 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月 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%
  3 被引用数 (Scopus)
• 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月 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%
  9 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%
  7 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月 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%
  55 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月 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%
  4 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%
  2 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月 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月 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%
  9 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月 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%
  5 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%
  7 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月 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%
  7 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%
  14 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%
  2 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月 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%
  6 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月, In: Chemical Physics Letters. 748, 137358.

  研究成果: Article › 査読

  Open Access

  • Kinetic Energy 100%
  • flux density 69%
  • kinetic energy 69%
  • density functional theory 66%
  • orbitals 61%
  10 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%
  8 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%
  5 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%
  8 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%
  5 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%
  5 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%
  12 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%
  4 被引用数 (Scopus)

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

  Ono, J. & Nakai, H., 2020 7月 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%
  5 被引用数 (Scopus)
• 2019

  Bond Energy Density Analysis Combined with Informatics Technique

  Nakai, H., Seino, J. & Nakamura, K., 2019 9月 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月 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%
  30 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%
  6 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%
  9 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月 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%
  13 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月 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%
  4 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月 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月 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%
  6 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月 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%
  13 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月 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%
  13 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%
  12 被引用数 (Scopus)