Mathematical models 40 Molecular dynamics Quantum theory 12 Computer simulation 10 Diffusion 8 Molecular structure 8 Charge transfer 6 Fluorescence 6 Ground state 6 Protons 6 Solutions 6 Solvation dynamics 6 Water 6 Activation energy 4 Algorithms 4 Anisotropy 4 Atomic physics 4 Chemical bonds 4 Chemical relaxation 4 Diffuse density profile 4 Electron emission 4 Electron photodetachment 4 Electronic excitation 4 Electronic properties 4 Equilibrium solvation structures 4 Glass 4 Global analysis 4 Hamiltonians 4 Nitrogen compounds 4 Organic compounds 4