Non-conventional force fields for applications in spectroscopy and chemical reaction dynamics
Debasish Koner, Seyedeh Maryam Salehi, Padmabati Mondal, Markus Meuwly
Abstract
Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. Particular focus is on quantitative studies, which make contact with experiments and provide complementary information for a molecular-level understanding of processes in the gas phase and in solution. Methods range from including multipolar charge distributions to reproducing kernel Hilbert space approaches and machine learned energy functions based on neural networks.
Topics & Concepts
Reaction dynamicsPhase spaceMolecular dynamicsStatistical physicsSpectroscopyFocus (optics)Range (aeronautics)Force field (fiction)Dynamics (music)Kernel (algebra)Chemical physicsPotential energyChemical DynamicsEnergy (signal processing)ChemistryField (mathematics)Gas phasePhysicsBiological systemMaterials scienceCharge (physics)Force spectroscopyChemical reactionHilbert spaceChemical processComputer scienceInfrared spectroscopyReproducing kernel Hilbert spacePhase (matter)Space (punctuation)Series (stratigraphy)Characterization (materials science)Computational physicsChemical energyClassical mechanicsComputational chemistryWork (physics)Two-dimensional infrared spectroscopyElectron spectroscopyMachine Learning in Materials ScienceSpectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics Studies