Keiji Morokuma

Research interests

Publications

• The ONIOM Method and Its Applications

  Chemical Reviews · 2015 · 10.1021/cr5004419

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

  International Journal of Quantum Chemistry · 2014 · 10.1002/qua.24757

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

  Physical Chemistry Chemical Physics · 2013 · 10.1039/c3cp44063j

• Development of Azo‐Based Fluorescent Probes to Detect Different Levels of Hypoxia

  Angewandte Chemie International Edition · 2013 · 10.1002/anie.201305784

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

  Organometallics · 2011 · 10.1021/om2010172

• Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM

  Journal of Chemical Theory and Computation · 2006 · 10.1021/ct050289g

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

  Journal of Computational Chemistry · 2003 · 10.1002/jcc.10156

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

  Chemical Reviews · 2001 · https://doi.org/10.1021/cr000018s

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

  Journal of Computational Chemistry · 2000 · 10.1002/1096-987x(200012)21:16<1419::aid-jcc1>3.0.co;2-c

• A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives

  Journal of Molecular Structure THEOCHEM · 1999 · https://doi.org/10.1016/s0166-1280(98)00475-8

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

  The Journal of Chemical Physics · 1996 · 10.1063/1.472235

• The IMOMO method: Integration of different levels of molecular orbital approximations for geometry optimization of large systems: Test for n -butane conformation and S N 2 reaction: RCl+Cl−

  The Journal of Chemical Physics · 1996 · 10.1063/1.472065

• 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

  The Journal of Physical Chemistry · 1996 · https://doi.org/10.1021/jp962071j

• Modification of the g a u s s i a n − 2 theoretical model: The use of coupled-cluster energies, density-functional geometries, and frequencies

  The Journal of Chemical Physics · 1995 · 10.1063/1.470313

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

  Journal of Computational Chemistry · 1995 · https://doi.org/10.1002/jcc.540160911

• Ab initio Molecular Orbital Study of the Mechanism of the Gas Phase Reaction SO3 + H2O: Importance of the Second Water Molecule

  Journal of the American Chemical Society · 1994 · 10.1021/ja00101a068

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

  Chemical Reviews · 1991 · 10.1021/cr00005a010

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

  Chemical Physics Letters · 1985 · 10.1016/0009-2614(85)80436-x

• The intrinsic reaction coordinate. An a b i n i t i o calculation for HNC→HCN and H−+CH4→CH4+H−

  The Journal of Chemical Physics · 1977 · 10.1063/1.434152

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

  Accounts of Chemical Research · 1977 · 10.1021/ar50116a004

• The origin of hydrogen bonding. An energy decomposition study

  Journal of the American Chemical Society · 1977 · 10.1021/ja00447a007

• Efficient determination and characterization of transition states using ab-initio methods

  Chemical Physics Letters · 1977 · 10.1016/0009-2614(77)80099-7

• A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximation

  International Journal of Quantum Chemistry · 1976 · https://doi.org/10.1002/qua.560100211

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

  The Journal of Chemical Physics · 1971 · https://doi.org/10.1063/1.1676210

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

  The Journal of Chemical Physics · 1968 · 10.1063/1.1669604

Current projects

No projects listed.