Vibrational Circular Dichroism from DFT Molecular Dynamics: The AWV Method
Daria Ruth Galimberti
Abstract
)-(-)-2-butanol in the liquid phase. The time evolution of APTs and AATs can be adequately described by a linear combination of the tensors of a small set of appropriate reference structures, strongly reducing the computational cost without compromising accuracy. Additionally, AWV allows the partition of the spectral signal in its molecular components without any expensive postprocessing and any localization of the charge density or the wave function.
Topics & Concepts
ObservableSpectral lineMolecular dynamicsFourier transformDensity functional theoryPhase (matter)PhysicsChemistryComputational chemistryMolecular physicsQuantum mechanicsMolecular spectroscopy and chiralitySpectroscopy and Quantum Chemical StudiesProtein Structure and Dynamics