Photoexcited Nonadiabatic Dynamics of Solvated Push-Pull π-Conjugated Oligomers with the NEXMD Software

Andrew E. Sifain, Josiah A. Bjorgaard, Tammie R. Nelson, Benjamin T. Nebgen, Alexander J. White, Brendan J. Gifford, David W. Gao, Oleg V. Prezhdo, Sebastian Fernandez-Alberti, Adrian E. Roitberg, Sergei Tretiak

Research output: Contribution to journalArticlepeer-review

33 Citations (Scopus)


Solvation can be modeled implicitly by embedding the solute in a dielectric cavity. This approach models the induced surface charge density at the solute-solvent boundary, giving rise to extra Coulombic interactions. Herein, the Nonadiabatic EXcited-state Molecular Dynamics (NEXMD) software was used to model the photoexcited nonradiative relaxation dynamics in a set of substituted donor-acceptor oligo(p-phenylenevinylene) (PPVO) derivatives in the presence of implicit solvent. Several properties of interest including optical spectra, excited state lifetimes, exciton localization, excited state dipole moments, and structural relaxation are calculated to elucidate dependence of functionalization and solvent polarity on photoinduced nonadiabatic dynamics. Results show that solvation generally affects all these properties, where the magnitude of these effects vary from one system to another depending on donor-acceptor substituents and molecular polarizability. We conclude that implicit solvation can be directly incorporated into nonadiabatic simulations within the NEXMD framework with little computational overhead and that it qualitatively reproduces solvent-dependent effects observed in solution-based spectroscopic experiments.

Original languageEnglish
Pages (from-to)3955-3966
Number of pages12
JournalJournal of Chemical Theory and Computation
Issue number8
Publication statusPublished - 14 Aug 2018
Externally publishedYes


Dive into the research topics of 'Photoexcited Nonadiabatic Dynamics of Solvated Push-Pull π-Conjugated Oligomers with the NEXMD Software'. Together they form a unique fingerprint.

Cite this