Ab Initio Direct Molecular Dynamics Simulations and QM/MM Computations in Search of Organic Reaction Mechanisms

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概要

• 論文の詳細を見る
• Chemical Society of Japanの論文
• 2002-12-15

著者

• YAMATAKA Hiroshi

  Institute of Scientific and Industrial Research, Osaka University

• Aida Misako

  Department Of Chemistry Ochanomizu University

• Aida Misako

  Department Of Chemistry Graduatc School Of Science Hiroshima University

• Yamataka Hiroshi

  Institute For Fundamental Research Of Organic Chemistry Kyushu University

関連論文

• Solvolysis of 2, 2-Dialkylvinyl Iodonium Salt : Alkyl Participation and Possibility of a Primary Vinylic Cation Intermediate
• Thermodynamic Stabilities and Resonance Demand of Aromatic Radical Anions in the Gas Phase
• Kinetic Isotope Effects for Addition of Lithium Pinacolone Enolate to Benzaldehyde
• Protonation-induced Conformational Changes of 2-(N, N-Dimethylamino)ethanethiol. Importance of Strong N-H^+・・・S and N-H^+・・・S^- Hydrogen Bonding
• Ab Initio Direct Molecular Dynamics Simulations and QM/MM Computations in Search of Organic Reaction Mechanisms
• Tables of the Non-Adjacent Number, Topological Index, and Characteristic Polynomials of Heptahex Graphs
• Theoretical Study on Carbocation Formation Reactions. Resonance Demands and Transition Structures
• Reaction of Magnesium Pinacolone Enolate with Benzaldehyde : Polar or ET Mechanism?

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