Keiji Morokuma
Kyoto University(JP)
Publications by Year
Research Areas
Advanced Chemical Physics Studies, Spectroscopy and Quantum Chemical Studies, Organometallic Complex Synthesis and Catalysis, Asymmetric Hydrogenation and Catalysis, Photochemistry and Electron Transfer Studies
Most-Cited Works
- → A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximation(1976)2,129 cited
- → A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives(1999)2,057 cited
- → 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(1996)1,951 cited
- → Molecular Orbital Studies of Hydrogen Bonds. III. C=O···H–O Hydrogen Bond in H2CO···H2O and H2CO···2H2O(1971)1,870 cited
- → IMOMM: A new integrated ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states(1995)1,705 cited
- → Catalysis Research of Relevance to Carbon Management: Progress, Challenges, and Opportunities