Alchemical variations of intermolecular energies according to molecular grand-canonical ensemble density functional theory

Chemistry

• Canonical Ensemble 100%
• Density Functional Theory 100%
• Methane 50%
• Phase Composition 50%
• Ammonia 50%
• Chemical Potential 50%
• Formic Acid 50%

Keyphrases

• Ensemble Density Functional Theory 100%
• Formic Acid 33%
• Grand Canonical Density Functional Theory 33%