362 citations · 725 across the 11 of their papers we have counts for
5 papers · 1 filter
A Bond-Based Machine Learning Model for Molecular Polarizabilities and A Priori Raman Spectra
Jakub K. Sowa, Peter J. Rossky
The use of machine learning (ML) algorithms in molecular simulations has become commonplace in recent years. There now exists, for instance, a multitude of ML force field algorithm…
IR Spectroscopy of Carboxylate-Passivated Semiconducting Nanocrystals: Simulation and Experiment
Jakub K. Sowa, Danielle M. Cadena, Arshad Mehmood +3
Surfaces of colloidal nanocrystals are frequently passivated with carboxylate ligands which exert significant effects on their optoelectronic properties and chemical stability. Exp…
Relating Chromophoric and Structural Disorder in Conjugated Polymers
Lena Simine, Peter J. Rossky
The optoelectronic properties of amorphous conjugated polymers are sensitive to conformational disorder and spectroscopy provides the means for structural characterization of the f…
Effect of pressure on the phase behavior and structure of water confined between nanoscale hydrophobic and hydrophilic plates
Nicolas Giovambattista, Peter J. Rossky, Pablo G. Debenedetti
We perform systematic molecular dynamics simulations of water confined between two nanoscale plates at T=300 K. We investigate the effect of pressure (-0.15 GPa <= P <= 0.2 GPa) an…
Decoherent Histories and Non-adiabatic Quantum Molecular Dynamics
Eric R. Bittner, Peter J. Rossky
The role of quantum coherence loss in mixed quantum-classical dynamical systems is explored in the context of the theory of quantum decoherence introduced recently by Bittner and R…