An Automated Procedure for Simulating Chemical Reactions in Solution. Application to the Decarboxylation of 3-Carboxybenzisoxazole in Water

Keyphrases

• Chemical Reaction 100%
• Transition State 100%
• Automated Method 100%
• Decarboxylation 100%
• Reactions in Solution 100%
• Quantum Mechanical 66%
• Reaction Pathway 66%
• Aqueous Solution 33%
• Simulation Method 33%
• Charge Distribution 33%
• Perturbation Theory 33%
• Solvent Effect 33%
• Solvent Polarization 33%
• Experimental Values 33%
• Monte Carlo 33%
• Electronic Polarization 33%
• Free Energy Change 33%
• In Vacuo 33%
• Activation Free Energy 33%
• Mechanical Simulation 33%
• Ab Initio Molecular Orbital Calculation 33%
• Reaction Systems 33%
• Adjacent Structures 33%
• Aqueous Solvent Effect 33%
• Organic Chemists 33%
• TIP3P 33%
• Empirical Parametrization 33%
• Intrinsic Reactivity 33%

Chemistry

• Transition State 100%
• Decarboxylation 100%
• Solvent Effect 66%
• Reaction Path 66%
• Charge Distribution 33%
• k·p perturbation theory 33%
• Ab Initio Calculation 33%
• Free Energy of Activation 33%
• Aqueous Solvent 33%
• Gaussian Distribution 33%
• electronics 33%
• Perturbation Theory 33%
• Aqueous Solution 33%
• Free Energy 33%

Chemical Engineering

• Free Energy 100%
• Ab Initio Calculation 50%