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Hiromi Nakai

Hiromi Nakai

D-Index & Metrics

Chemistry

D-Index
54
Citations
11018
World Ranking
12563
National Ranking
947

Overview

Hiromi Nakai is affiliated with Waseda University in Japan and has contributed extensively to the fields of chemistry, physics and astronomy, and materials science. Their research spans multiple subfields including atomic and molecular physics and optics, materials chemistry, organic chemistry, electrical and electronic engineering, and physical and theoretical chemistry.

The scientist's publications focus on advanced chemical physics studies, spectroscopy and quantum chemical studies, photochemistry and electron transfer, X-ray diffraction in crystallography, machine learning in materials science, organoboron and organosilicon chemistry, and catalysis and oxidation reactions.

Frequent publication venues for Hiromi Nakai include:

  • The Journal of Chemical Physics
  • Journal of Computer Chemistry Japan
  • The Cambridge Structural Database
  • Chemical Physics Letters
  • Journal of Chemical Theory and Computation

Collaborations have been conducted with several researchers including Yasuhiro Ikabata, Yoshifumi Nishimura, Yoshiaki Shoji, Takanori Fukushima, and Aditya Wibawa Sakti.

Notable recent papers authored or coauthored by Hiromi Nakai are:

  • "Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube", 2020, Nature Communications
  • "Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential", 2020, Chemical Physics Letters
  • "Collaborative virtual screening to elaborate an imidazo[1,2-a]pyridine hit series for visceral leishmaniasis", 2021, RSC Medicinal Chemistry
  • "Agglomeration Suppression of a Fe-Supported Catalyst and its Utilization for Low-Temperature Ammonia Synthesis in an Electric Field", 2020, ACS Omega
  • "An Air- and Water-Stable B4N4-Heteropentalene Serving as a Host Material for a Phosphorescent OLED", 2021, Angewandte Chemie International Edition

Best Publications

  • Theoretical Analysis of Interactions between Potassium Ions and Organic Electrolyte Solvents: A Comparison with Lithium, Sodium, and Magnesium Ions

    Masaki Okoshi;Masaki Okoshi;Yuki Yamada;Yuki Yamada;Shinichi Komaba;Shinichi Komaba;Atsuo Yamada;Atsuo Yamada

  • Theoretical Analysis on De-Solvation of Lithium, Sodium, and Magnesium Cations to Organic Electrolyte Solvents

    Masaki Okoshi;Yuki Yamada;Yuki Yamada;Atsuo Yamada;Atsuo Yamada;Hiromi Nakai

  • Unveiling a New Aspect of Simple Arylboronic Esters: Long-Lived Room-Temperature Phosphorescence from Heavy-Atom-Free Molecules.

    Yoshiaki Shoji;Yasuhiro Ikabata;Qi Wang;Daisuke Nemoto

  • Density functional method including weak interactions: Dispersion coefficients based on the local response approximation.

    Takeshi Sato;Hiromi Nakai

  • An extension of ab initio molecular orbital theory to nuclear motion

    Masanori Tachikawa;Kazuhide Mori;Hiromi Nakai;Kaoru Iguchi

  • Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method

    Masato Kobayashi;Yutaka Imamura;Hiromi Nakai

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

    Ken ichi Otake;Kazuya Otsubo;Tokutaro Komatsu;Tokutaro Komatsu;Shun Dekura;Shun Dekura

  • Simultaneous determination of nuclear and electronic wave functions without Born–Oppenheimer approximation: Ab initio NO+MO/HF theory

    Hiromi Nakai

  • Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations

    Masato Kobayashi;Hiromi Nakai

  • Energy density analysis with Kohn-Sham orbitals

    Hiromi Nakai

  • Implementation of divide-and-conquer method including Hartree-Fock exchange interaction.

    Tomoko Akama;Masato Kobayashi;Hiromi Nakai

  • Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations

    Masato Kobayashi;Hiromi Nakai

  • Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born–Oppenheimer approximation

    Hiromi Nakai

  • Electrocatalytic synthesis of ammonia by surface proton hopping

    R. Manabe;H. Nakatsubo;A. Gondo;K. Murakami

  • Time-dependent density functional theory calculations for core-excited states: assessment of standard exchange-correlation functionals and development of a novel hybrid functional.

    Ayako Nakata;Yutaka Imamura;Takao Otsuka;Hiromi Nakai

  • Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.

    Hiroaki Nishizawa;Yoshifumi Nishimura;Masato Kobayashi;Stephan Irle

  • Non-Fermi liquid behavior in the magnetotransport of CeMIn5 (M: Co and Rh): Striking similarity between quasi 2D heavy fermion and high-Tc cuprates

    Y. Nakajima;H. Shishido;H. Nakai;T. Shibauch

  • Many-body effects in nonadiabatic molecular theory for simultaneous determination of nuclear and electronic wave functions: Ab initio NOMO/MBPT and CC methods

    Hiromi Nakai;Keitaro Sodeyama

  • Local response dispersion method. II. Generalized multicenter interactions

    Takeshi Sato;Hiromi Nakai

  • Molecular orbital study on the reaction process of dimethylamine borane as a reductant for electroless deposition

    Takayuki Homma;Amiko Tamaki;Hiromi Nakai;Tetsuya Osaka

  • Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: core-valence-Rydberg B3LYP.

    Ayako Nakata;Yutaka Imamura;Hiromi Nakai

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

    Qifeng Zheng;Shota Miura;Kasumi Miyazaki;Seongjae Ko

Frequent Co-Authors

Hiroshi Nakatsuji
Hiroshi Nakatsuji Kyoto University
Masahiko Morinaga
Masahiko Morinaga Toyota Motor Corporation (Japan)
Yusuke Yamauchi
Yusuke Yamauchi University of Queensland
Atsuo Yamada
Atsuo Yamada University of Tokyo
Yuki Yamada
Yuki Yamada University of Tokyo
Tetsuya Osaka
Tetsuya Osaka Waseda University
Chihaya Adachi
Chihaya Adachi Kyushu University
Takanori Fukushima
Takanori Fukushima Tokyo Institute of Technology
Kin-ya Akiba
Kin-ya Akiba Hiroshima University
Feng Wang
Feng Wang Swinburne University of Technology

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