44 citations · 128 across the 5 of their papers we have counts for
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physics.comp-ph2017
Sampling molecular conformers in solution with quantum mechanical accuracy at a nearly molecular mechanics cost
Marta Rosa, Marco Micciarelli, Alessandro Laio +1
We introduce a method to evaluate the relative populations of different conformers of molecular species in solution, aiming at quantum mechanical accuracy, while keeping the comput…
physics.chem-ph2017★ 22 cited
Multimodel Approach to the Optical Properties of Molecular Dyes in Solution
Iurii Timrov, Marco Micciarelli, Marta Rosa +2
We introduce a multimodel approach to the simulation of the optical properties of molecular dyes in solution, whereby the effects of thermal fluctuations and of dielectric screenin…