The ONIOM Method and Its Applications

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  • Lung Wa Chung
    Department of Chemistry, South University of Science and Technology of China, Shenzhen 518055, China
  • W. M. C. Sameera
    Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano Nishihiraki-cho, Sakyo, Kyoto 606-8103, Japan
  • Romain Ramozzi
    Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano Nishihiraki-cho, Sakyo, Kyoto 606-8103, Japan
  • Alister J. Page
    Newcastle Institute for Energy and Resources, The University of Newcastle, Callaghan 2308, Australia
  • Miho Hatanaka
    Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano Nishihiraki-cho, Sakyo, Kyoto 606-8103, Japan
  • Galina P. Petrova
    Faculty of Chemistry and Pharmacy, University of Sofia, Bulgaria Boulevard James Bourchier 1, 1164 Sofia, Bulgaria
  • Travis V. Harris
    Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano Nishihiraki-cho, Sakyo, Kyoto 606-8103, Japan
  • Xin Li
    State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
  • Zhuofeng Ke
    School of Chemistry and Chemical Engineering, Sun Yat-sen University, Guangzhou 510275, China
  • Fengyi Liu
    Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi’an, Shaanxi 710119, China
  • Hai-Bei Li
    School of Ocean, Shandong University, Weihai 264209, China
  • Lina Ding
    School of Pharmaceutical Sciences, Zhengzhou University, 100 Kexue Avenue, Zhengzhou, Henan 450001, China
  • Keiji Morokuma
    Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano Nishihiraki-cho, Sakyo, Kyoto 606-8103, Japan
  • The University of Newcastle. Faculty of Science , School of Environmental and Life Sciences

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Description

The fields of theoretical and computational chemistry have come a long way since their inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very simple molecules could be performed. Thanks in part to the ongoing development of very fast computers, and the efforts of theoretical chemists in developing fast and accurate quantum mechanical (QM) methods for calculating electronic energies of atoms and molecules, theoretical and computational chemistry can now give reliable geometries, energies, reactivities, and electronic properties for molecules. Such information has become indispensable in understanding and explaining experimental results that would be otherwise difficult to interpret.

Journal

  • Chemical Reviews

    Chemical Reviews 115 (12), 5678-5796, 2015-04-08

    American Chemical Society (ACS)

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