Modeling the Solvation and Acidity of Carboxylic Acids Using an Ab Initio Deep Neural Network Potential

Physics & Astronomy

• carboxylic acids 100%
• formic acid 99%
• acidity 96%
• acetic acid 92%
• dimerization 87%
• solvation 76%
• protons 45%
• aqueous solutions 32%
• chemistry 29%
• sampling 29%
• dissociation 28%
• free energy 28%
• molecular dynamics 25%
• estimates 20%
• simulation 13%

Chemical Compounds

• Dimerization 64%
• Formic Acid 62%
• Solvation 59%
• Carboxylic Acid 54%
• Acetic Acid 53%
• Surface Free Energy 40%
• Calculation Method 37%
• Proton Transfer 31%
• Molecular Dynamics 25%
• Dissociation 25%
• Proton 22%
• Simulation 22%
• Chemistry 20%
• Aqueous Solution 18%
• Application 10%