362 citations · 725 across the 11 of their papers we have counts for
11 papers
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…
Prediction of optical spectra of coarse-grained polymers as a sequence generation problem: the Recurrent Neural Networks solution
Lena Simine, Thomas C. Allen, Peter J. Rossky
Coarse-grained simulations of conjugated polymers have become a popular way of investigating the device physics of organic photovoltaics. While UV-Vis spectroscopy remains one of k…
Device Chemistry of Graphene Transistors
B. C. Worley, S. Kim, T. J. Ha +5
Graphene is an attractive material for microelectronics applications, given such favourable electrical characteristics as high mobility, high operating frequency, and good stabilit…
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…
Temperature and Length Scale Dependence of Solvophobic Solvation in a Single-site Water-like Liquid
John R. Dowdle, Sergey V. Buldyrev, H. Eugene Stanley +2
The temperature and length scale dependence of solvation properties of spherical hard solvophobic solutes is investigated in the Jagla liquid, a simple liquid that consists of part…
Modeling Amphiphilic Solutes in a Jagla Solvent
Zhiqiang Su, Sergey V. Buldyrev, Pablo G. Debenedetti +2
Methanol is an amphiphilic solute whose aqueous solutions exhibit distinctive physical properties. The volume change upon mixing, for example, is negative across the entire composi…
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…
Relationship between quantum decoherence times and solvation dynamics in condensed phase chemical systems
Oleg V. Prezhdo, Peter J. Rossky
A relationship between the time scales of quantum coherence loss and short-time solvent response for a solute/bath system is derived for a Gaussian wave packet approximation for th…
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…
Solvent mode participation in the non-radiative relaxation of the hydrated electron
Oleg V. Prezhdo, Peter J. Rossky
Non-adiabatic molecular dynamics simulations are used to analyze the role of different solvent degrees of freedom in the non-radiative relaxation of the first excited state of the…