Effects of molecular dynamics and solvation on the electronic structure of molecular probes

11 May 2013

By Fernando Vázquez Luna

Most spectroscopic parameters are influenced by nuclear dynamics and by the chemical environment. In many cases, a route coupling satisfactory accuracy with reasonable computational costs consists in the integration of DFT-based methods to compute spectroscopic parameters, with ab-initio molecular dynamics simulations to sample from the classical phase space of the system. In this work it is discussed the application of this approach in two case studies of remarkable practical interest, namely the simulation of the absorption spectrum of 9-methyladenine, an adenine nucleoside model; and the prediction of electron spin resonance parameters for nitroxyl radicals, the prototypical spin probes. In both cases, the accuracy of the results increases significantly when the subtle interplay of intra-molecular dynamics and solvent effects is introduced.

Find more information on this work by Pascuale Caruso here.

Caruso, P., Causà, M., Cimino, P., Crescenzi, O., D'Amore, M., Improta, R., & ... Rega, N. (2012). Effects of molecular dynamics and solvation on the electronic structure of molecular probes. Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 131(4), 1-12. doi:10.1007/s00214-012-1211-1