Simulation of electron spin resonance spectroscopy in diverse environments: An integrated approach

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We discuss in this work a new software tool, named E-SpiReS (Electron Spin Resonance Simulations), aimed at the interpretation of dynamical properties of molecules in fluids from electron spin resonance (ESR) measurements. The code implements an integrated computational approach (ICA) for the calculation of relevant molecular properties that are needed in order to obtain spectral lines. The protocol encompasses information from atomistic level (quantum mechanical) to coarse grained level (hyd... Title of program: E-SpiReS Catalogue Id: AEEM_v1_0 Nature of problem ab initio simulation of cw-ESR spectra of radicals in solution Versions of this program held in the CPC repository in Mendeley Data AEEM_v1_0; E-SpiReS; 10.1016/j.cpc.2009.06.01