Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries

Keyphrases

• Nuclear Quantum Effects 100%
• Proton Affinity 100%
• Multicomponent Density Functional Theory 100%
• Proton 75%
• Density Functional Theory 50%
• Geometry Optimization 50%
• Nuclear Density 50%
• Electronic Orbital 50%
• Nuclear Electronics 50%
• Correlation Function 25%
• Equilibrium Geometry 25%
• Molecular Systems 25%
• Reaction Pathway 25%
• Experimental Values 25%
• Computational Chemistry 25%
• Zero-point Energy 25%
• Benchmark Values 25%
• Inappropriate Treatment 25%

Chemistry

• Density Functional Theory 100%
• Proton Affinity 100%
• Energetics 33%
• Reaction Path 33%
• Zero Point Energy 33%
• Computational Chemistry 33%

Physics

• Density Functional Theory 100%
• Energetics 33%
• Zero Point Energy 33%
• Computational Chemistry 33%