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Keiji Morokuma

Keiji Morokuma

D-Index & Metrics

Chemistry

D-Index
129
Citations
73239
World Ranking
341
National Ranking
14

Research.com Recognitions

  • 1970 - Fellow of Alfred P. Sloan Foundation

Overview

Keiji Morokuma was affiliated with Kyoto University in Japan and contributed extensively to the fields of Materials Science and Chemistry. Their research spanned primarily the subfields of Materials Chemistry, Organic Chemistry, Spectroscopy, Inorganic Chemistry, and Atmospheric Science.

The scientist's work covered a range of topics including Crystallization and Solubility Studies, X-ray Diffraction in Crystallography, Luminescence and Fluorescent Materials, Molecular Sensors and Ion Detection, Organic Light-Emitting Diodes Research, Photoreceptor and Optogenetics Research, as well as Click Chemistry and its applications.

Morokuma published research papers in several reputable scientific journals with some of the most frequent publication venues being:

  • The Cambridge Structural Database
  • Angewandte Chemie International Edition
  • Communications Chemistry
  • Angewandte Chemie
  • European Journal of Inorganic Chemistry

A selection of their recent papers includes:

  • Bridged Stilbenes: AIEgens Designed via a Simple Strategy to Control the Non-radiative Decay Pathway, 2020, Angewandte Chemie International Edition
  • Molecular design strategy of fluorogenic probes based on quantum chemical prediction of intramolecular spirocyclization, 2020, Communications Chemistry
  • Bridged Stilbenes: AIEgens Designed via a Simple Strategy to Control the Non-radiative Decay Pathway, 2020, Angewandte Chemie
  • Synthesis, Structure and Reactivities of Pentacoordinated Phosphorus-Boron Bonded Compounds, 2020, European Journal of Inorganic Chemistry
  • Non-adiabatic dynamic of atmospheric unimolecular photochemical reactions of 4,4-difluoro-crotonaldehyde using TD-DFT and TSH approaches, 2021, International Journal of Quantum Chemistry

Morokuma frequently collaborated with a group of coauthors, including:

  • Nathan J. O'Brien
  • Naokazu Kano
  • Nizam Havare
  • Ryohei Uematsu
  • Romain Ramozzi

Throughout their career, Morokuma was recognized with awards such as the Fellow of Alfred P. Sloan Foundation in 1970.

Best Publications

  • ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition

    Mats Svensson;Stéphane Humbel;Robert D. J. Froese;Toshiaki Matsubara

  • A NEW ONIOM IMPLEMENTATION IN GAUSSIAN98. PART I. THE CALCULATION OF ENERGIES, GRADIENTS, VIBRATIONAL FREQUENCIES AND ELECTRIC FIELD DERIVATIVES

    Stefan Dapprich;István Komáromi;K.Suzie Byun;Keiji Morokuma

  • IMOMM: A new integrated ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states

    Feliu Maseras;Feliu Maseras;Keiji Morokuma

  • Molecular Orbital Studies of Hydrogen Bonds. III. C=O···H–O Hydrogen Bond in H2CO···H2O and H2CO···2H2O

    Unknown

  • Catalysis Research of Relevance to Carbon Management: Progress, Challenges, and Opportunities

    Hironori Arakawa;Michele Aresta;John N. Armor;Mark A. Barteau

  • The ONIOM Method and Its Applications

    Lung Wa Chung;W. M.C. Sameera;Romain Ramozzi;Alister J. Page

  • Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.

    Thom Vreven;K Suzie Byun;István Komáromi;Stefan Dapprich

  • The IMOMO method: Integration of different levels of molecular orbital approximations for geometry optimization of large systems: Test for n‐butane conformation and SN2 reaction: RCl+Cl−

    Stéphane Humbel;Stefan Sieber;Keiji Morokuma

  • Why do molecules interact? The origin of electron donor-acceptor complexes, hydrogen bonding and proton affinity

    Unknown

  • Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints.

    Thom Vreven;Keiji Morokuma;Ödön Farkas;Ödön Farkas;H. Bernhard Schlegel

  • On the application of the IMOMO (integrated molecular orbital + molecular orbital) method

    Thom Vreven;Keiji Morokuma

  • Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods

    Satoshi Maeda;Koichi Ohno;Keiji Morokuma;Keiji Morokuma

  • MODIFICATION OF THE GAUSSIAN-2 THEORETICAL MODEL : THE USE OF COUPLED-CLUSTER ENERGIES, DENSITY-FUNCTIONAL GEOMETRIES, AND FREQUENCIES

    A. M. Mebel;K. Morokuma;Ming-Chang Lin

  • Intrinsic reaction coordinate: Calculation, bifurcation, and automated search

    Satoshi Maeda;Yu Harabuchi;Yuriko Ono;Tetsuya Taketsugu

  • Ab initio molecular orbital studies of catalytic elementary reactions and catalytic cycles of transition-metal complexes

    Nobuaki. Koga;Keiji. Morokuma

  • AB INITIO MOLECULAR ORBITAL STUDY OF THE MECHANISM OF THE GAS PHASE REACTION SO3 + H2O : IMPORTANCE OF THE SECOND WATER MOLECULE

    Keiji Morokuma;Chizuru Muguruma

  • Energetics using the single point IMOMO (integrated molecular orbital+molecular orbital) calculations: Choices of computational levels and model system

    Mats Svensson;Stéphane Humbel;Keiji Morokuma

  • Mechanistic Studies on the Reversible Hydrogenation of Carbon Dioxide Catalyzed by an Ir-PNP Complex

    Ryo Tanaka;Makoto Yamashita;Lung Wa Chung;Keiji Morokuma

  • Molecular‐Orbital Studies of Hydrogen Bonds. An Ab Initio Calculation for Dimeric H2O

    K. Morokuma;L. Pedersen

  • Determination of the lowest energy point on the crossing seam between two potential surfaces using the energy gradient

    Nobuaki Koga;Keiji Morokuma

  • The C60 Formation Puzzle “Solved”: QM/MD Simulations Reveal the Shrinking Hot Giant Road of the Dynamic Fullerene Self-Assembly Mechanism

    Stephan Irle;Guishan Zheng;Zhi Wang;Keiji Morokuma

  • An ab initio MO and MM study of homogeneous olefin polymerization with silylene-bridged zirconocene catalyst and its regio- and stereoselectivity

    Hiroshi Kawamura-Kuribayashi;Nobuaki Koga;Keiji Morokuma

Frequent Co-Authors

Djamaladdin G. Musaev
Djamaladdin G. Musaev Emory University
Stephan Irle
Stephan Irle Oak Ridge National Laboratory
Nobuaki Koga
Nobuaki Koga Nagoya University
Satoshi Maeda
Satoshi Maeda Hokkaido University
Shigeki Kato
Shigeki Kato Kyoto University
Alexander M. Mebel
Alexander M. Mebel Florida International University
Koichi Yamashita
Koichi Yamashita University of Tokyo
Kenichi Fukui
Kenichi Fukui Osaka University
Lung Wa Chung
Lung Wa Chung Southern University of Science and Technology
Thom Vreven
Thom Vreven Visterra (United States)

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