Year: 2026
Type: preprint
Abstract: Vibrational and electronic spectra provide useful information about structure, dynamics, and function in the condensed phase. Electrostatic mappings have proved to be powerful tools for predicting and interpreting both vibrational and electronic spectra. Numerous special purpose programs exist; however, a general purpose framework is still missing. In this paper, we present a new general purpose mapping program for bridging the gap between structural and dynamical information obtained in molecular dynamics simulations and programs for calculating spectroscopic observables. It comes with a number of preexisting maps to, for example, predict the amide I vibrational spectrum of proteins or to model the electronic Qy band of strongly coupled chlorophyll molecules in photosynthetic systems. The program applying mappings connecting structural or electrostatic properties with excitation frequencies, transition dipoles, and couplings is designed so that the user can easily adapt existing maps or add new maps for desired chromophores.
Source: ChemRxiv
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Award: G8004605411
OpenAlex ID: W7221102972