Quantum chemical benchmarking, validation, and prediction of acidity constants for substituted pyridinium ions and pyridinyl radicals

Engineering & Materials Science

• Acidity 93%
• Solvation 90%
• Benchmarking 70%
• Ions 62%
• Density functional theory 33%
• Deprotonation 22%
• Proton transfer 20%
• Gases 19%
• Quantum chemistry 17%
• Computational chemistry 17%
• Carrier concentration 16%
• Negative ions 15%
• Positive ions 14%
• Methanol 11%
• Electrons 11%
• Acids 10%
• Catalysts 9%
• Set theory 7%
• Geometry 6%
• Water 6%

Chemical Compounds

• Pyridinium Ion 100%
• Acid Dissociation Constant 80%
• Solvation 57%
• Energy 19%
• Density Functional Theory 16%
• Quantum Chemistry 14%
• CCSD 14%
• Gas 14%
• Radical Anion 13%
• Deprotonation 12%
• Electron Density 12%
• Proton Transfer 12%
• Error 10%
• Electron Transfer 9%
• Methanol 8%
• Chemistry 7%
• Cation 7%
• Solvent 6%
• Reduction 6%
• Catalyst 5%

Physics & Astronomy

• acidity 93%
• solvation 61%
• predictions 36%
• ions 31%
• vapor phases 27%
• density functional theory 17%
• quantum chemistry 14%
• methyl alcohol 11%
• electron transfer 11%
• anions 10%
• functionals 10%
• catalysts 10%
• acids 10%
• energy 9%
• chemistry 9%
• cations 9%
• methodology 9%
• continuums 8%
• protons 7%
• cavities 6%
• sensitivity 6%
• water 6%
• geometry 6%