Photoinduced Molecular Dynamics in Solution: Multiscale Modelling and the Link to Ultrafast Experiments

Keyphrases

• Photoinduced 100%
• Molecular Dynamics 100%
• Multiscale Modeling 100%
• Ultrafast 100%
• Quantum Mechanics/molecular Mechanics 100%
• Excited States 66%
• Born-Oppenheimer Molecular Dynamics Simulations 66%
• Ultrafast Dynamics 66%
• Atomistic Mechanism 33%
• Metal Complexes 33%
• Light-induced 33%
• Time-resolved Experiments 33%
• X-ray 33%
• Molecular Systems 33%
• Solvent Effect 33%
• Chemical Reaction 33%
• Femtosecond 33%
• Theoretical Modeling 33%
• Semiclassical 33%
• Transition Metal Complexes 33%
• Vibrational Modes 33%
• Vibrational Relaxation 33%
• Vibrational Energy 33%
• Scattering Experiments 33%
• Potential Energy Surface 33%
• Computational Tools 33%
• Structural Dynamics 33%
• X-ray Sources 33%
• Modeling Strategy 33%
• Recent Advancements 33%
• Spin multiplicity 33%
• Intramolecular Vibrational Energy Redistribution 33%
• Triplet Excited State 33%
• Low-lying 33%
• Time-resolved X-ray Scattering 33%
• Atomistic Modeling 33%
• Photocatalyst 33%
• Scenario Modeling 33%
• Singlet Excited State 33%
• Hole Dynamics 33%
• Electronic Excited States 33%
• Statistical Accuracy 33%
• Born-Oppenheimer Molecular Dynamics 33%
• Reaction Dynamics in Solution 33%
• DFT Codes 33%
• Dynamic Propagation 33%
• Scenario Theory 33%
• Extensive Use 33%
• Photo-catalysis 33%
• X-ray Free-electron Lasers 33%
• Configurational Sampling 33%
• Arbitrary Spin 33%

Chemistry

• Molecular Mechanic 100%
• Molecular Dynamics 100%
• Quantum Theory 100%
• Excited State 66%
• Molecular Dynamics Simulation 66%
• X-Ray Scattering 33%
• Excited Triplet State 33%
• Solvent Effect 33%
• Ground State 33%
• Vibrational Relaxation 33%
• Hartree-Fock Calculation 33%
• Vibrational Energy 33%
• Vibrational Energy Redistribution 33%
• Potential Energy Surface 33%
• Excited Electronic State 33%
• Reaction Dynamics 33%
• Excited Singlet State 33%
• Photocatalyst 33%
• Photocatalytic 33%
• Coordination Compound 33%
• Free Electron 33%
• Density Functional Theory 33%