Transition States in Organic Chemistry Ab Initio

Wiest, O., 1998, Transition States in Organic Chemistry Ab Initio in Encyclopedia of Computational Chemistry, Schleyer, P. v. R. (Editor-in-Chief), Wiley, Chichester. 

Wiest O. Transition states in organic chemistry ab initio. In Schleyer PVR, ed. Encyclopedia of Computational Chemistry. New York 1998 3104-3114. 

Carbocation Force Fields Carbocation Stabilities Comparison of Theory and Experiment Carbohydrate Force Fields Carbohydrates Conformational Analysis 1 Conformational Analysis 2 Conformational Analysis 3 Force Fields A Brief Introduction Force Fields A General Discussion Infrared Spectra Interpretation by the Characteristic Frequency Approach Natural Bond Orbital Methods Solvation Carbohydrates Transition States in Organic Chemistry Ab Initio. 

Combined Quantum Mechanical and Molecular Mechanical Potentials Combined Quantum Mechanics and Molecular Mechanics Approaches to Chemical and Biochemical Reactivity Diradicals Hybrid Methods Hybrid Quantum Mechanical/Molecular Mechanical (QM/MM) Methods Quantum Mechanical/Molecular Mechanical (QM/MM) Coupled Potentials Quantum Mechanics/Molecular Mechanics (QM/MM) Self-consistent Reaction Field Methods Self-consistent Reaction Field Methods Cavities Solvation Modeling Transition States in Organic Chemistry Ab Initio Transition Structure Optimization Techniques. 

Continuum Solvation COSMO and COSMO-RS Peri-cyclic Reactions The Diels-Alder Reaction Reaction Path Following Solvation Modeling Transition States in Organic Chemistry Ab Initio. 

See Reaction Path Following Reaction Path Hamiltonian and its Use for Investigating Reaction Mechanisms Transition State Theory Transition States in Organic Chemistry Ab Initio and Transition Structure Optimization Techniques. 

Ranaghan KE, L Ridder, B Szefczyk, WA Sokalski, JC Hermann, AJ Mulholland (2004) Transition state stabilization and substrate strain in enzyme catalysis ab initio QM/MM modelling of the chorismate mutase reaction. Organic Biomolecular Chemistry 2 (7) 968-980... 

Schleyer quickly became enamored with the power of ab initio computations to tackle interesting organic problems. His enthusiasm for computational chemistry eventually led to his decision to move to Erlangen—they offered unlimited (24/7) computer time, while Princeton s counteroffer was just 2 h of computer time per week. He left Erlangen in 1998 due to enforced retirement. However, his adjunct status at the University of Georgia allowed for a smooth transition back to the United States, where he now enjoys a very productive collaborative relationship with Professor Fritz Schaefer. 

---