Peter J Rossky

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Related Articles Log-normal distribution of single molecule fluorescence bursts in micro/nano-fluidic channels Appl. Phys. Lett. 99, 143121 (2011) The role of excitations statistic and nonlinearity in energy harvesting from random impulsive excitations Appl. Phys. Lett. 99, 144101 (2011) A geometric approach to complexity Chaos 21, 037103 (2011) Excess(More)
T he stability of the native folds of globular proteins is rather remarkable, in that this stability is marginal and restricted to a relatively narrow window of thermodynamic and solution composition conditions (1). The development of a deep understanding of the balance of forces that tip the scales between native and denatured states in terms of the(More)
Photocurrent generation in organic photovoltaics (OPVs) relies on the dissociation of excitons into free electrons and holes at donor/acceptor heterointerfaces. The low dielectric constant of organic semiconductors leads to strong Coulomb interactions between electron-hole pairs that should in principle oppose the generation of free charges. The exact(More)
In this paper, we explore in detail the way in which quantum decoherence is treated in different mixed quantum-classical molecular dynamics algorithms. The quantum decoherence time proves to be a key ingredient in the production of accurate nonadiabatic dynamics from computer simulations. Based on a short time expansion to a semiclassical golden rule(More)
We have undertaken atomistic molecular simulations to systematically determine the structural contributions to the hydrophobicity of fluorinated solutes and surfaces compared to the corresponding hydrocarbon, yielding a unified explanation for these phenomena. We have transformed a short chain alkane, n-octane, to n-perfluorooctane in stages. The(More)
Dedication To my parents and family v Acknowledgements I would like to express my gratitude to my adviser Dr. Paul F. Barbara and all the current and previous members of the group I know, who made me think that years of life at the basement is not so bad. Paul has always been inspiring me with his great enthusiasm to science and research. Tak Kee and Pat(More)
To better understand the role of surface chemical heterogeneity in natural nanoscale hydration, we study via molecular dynamics simulation the structure and thermodynamics of water confined between two protein-like surfaces. Each surface is constructed to have interactions with water corresponding to those of the putative hydrophobic surface of a melittin(More)
We investigate the properties of a two-dimensional lattice heteropolymer model for a protein in which water is explicitly represented. The model protein distinguishes between hydrophobic and polar monomers through the effect of the hydrophobic monomers on the entropy and enthalpy of the hydrogen bonding of solvation shell water molecules. As experimentally(More)
We perform systematic molecular dynamics simulations of water confined between two nanoscale plates at T = 300K. We investigate the effect of pressure (-0.15 GPa< or = P< or =0.2GPa) and plate separation (0.4 nm < or =d < or =1.6 nm) on the phase behavior of water when the plates are either hydrophobic or hydrophilic. When water is confined between(More)