Direct Dynamics with Nuclear-Electronic Orbital Density Functional Theory

Chemistry

• Density Functional Theory 100%
• Computer Simulation 100%
• Proton Transfer 75%
• Excited State 50%
• Ground State 50%
• Wave Function 50%
• Hydrogen 25%
• Electron Transport 25%
• Electron Transfer 25%
• Anharmonicity 25%
• Nonequilibrium 25%
• Vibrational Excitation 25%
• Quantum Chemistry 25%
• Transfer Reaction 25%
• Potential Energy Surface 25%
• Born-Oppenheimer Approximation 25%
• Time-Dependent Density Functional Theory 25%
• Zero Point Energy 25%
• Coupled Cluster 25%
• Malonaldehyde 25%
• Hydroxybenzaldehyde 25%

Keyphrases

• Direct Dynamics Method 6%