51 citations · 173 across the 12 of their papers we have counts for
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cond-mat.mes-hall2016★ 11 cited
Getting excited: Challenges in quantum-classical studies of excitons in polymeric systems
Behnaz Bagheri, Björn Baumeier, Mikko Karttunen
A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) was performed to describe conformational proper…
cond-mat.mtrl-sci2016★ 8 cited
Solvent effects on optical excitations of poly para phenylene ethynylene studied by QM/MM simulations based on Many-Body Green's Functions Theory
Behnaz Bagheri, Mikko Karttunen, Björn Baumeier
Electronic excitations in dilute solutions of poly para phenylene ethynylene (poly-PPE) are studied using a QM/MM approach combining many-body Green's functions theory within the $…