Giovambattista, Nicolas, Rossky, Peter J., Debenedetti, Pablo G.
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
Wong, Kim F, Bagchi, Biman, Rossky, Peter J
The distance (R-DA) and orientation dependence of the rate for electronic excitation transfer (EET) from a segment of polyfluorene (PF6) to tetraphenylporphyrin (TPP) is studied using semiempirical...
Wong, Kim F, Bagchi, Biman, Rossky, Peter J
The distance (R-DA) and orientation dependence of the rate for electronic excitation transfer (EET) from a segment of polyfluorene (PF6) to tetraphenylporphyrin (TPP) is studied using semiempirical...
Hu, Dehong, Yu, Ji, Wong, Kim, Bagchi, Biman, Rossky, Peter J, Barbara, Paul F
The optical, electronic and mechanical properties of synthetic and biological materials consisting of polymer chains depend sensitively on the conformation adopted by these chains. The range of...
Hu, Dehong, Yu, Ji, Wong, Kim, Bagchi, Biman, Rossky, Peter J, Barbara, Paul F
The optical, electronic and mechanical properties of synthetic and biological materials consisting of polymer chains depend sensitively on the conformation adopted by these chains. The range of...
Diffusive Transport of the Hydrated Electron: A Pseudoclassical Model. (1998)
Del Buono, Gabriela S., Rossky, Peter J., Murphrey, Tim H.
In order to elucidate the factors responsible for the enhanced diffusion rate of the hydrated electron compared to halide ions, a pseudoclassical simulation technique that mimics the adiabatic...
Prezhdo, Oleg V., Rossky, Peter J.
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 the bath. Decoherence...
Decoherent Histories and Non-adiabatic Quantum Molecular Dynamics (1997)
Bittner, Eric R., Rossky, Peter J.
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 Rossky. (J. Chem....
Solvent mode participation in the non-radiative relaxation of the hydrated electron (1996)
Prezhdo, Oleg V., Rossky, Peter J.
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 hydrated electron....
Poulsen, Jens Aage, Nyman, Gunnar, Rossky, Peter J.
Structure, transport properties, and IR spectra including quantum effects are calculated for a flexible simple point charge model of liquid water. A recently introduced combination of a variational...
Poulsen, Jens Aage, Nyman, Gunnar, Rossky, Peter J.
Structure, transport properties, and IR spectra including quantum effects are calculated for a flexible simple point charge model of liquid water. A recently introduced combination of a variational...
Buldyrev, Sergey V., Kumar, Pradeep, Debenedetti, Pablo G., Rossky, Peter J., Stanley, H. Eugene
We examine by molecular dynamics simulation the solubility of small apolar solutes in a solvent whose particles interact via the Jagla potential, a spherically symmetric ramp potential with two...
Hydrophobicity of protein surfaces: Separating geometry from chemistry
Giovambattista, Nicolas, Lopez, Carlos F., Rossky, Peter J., Debenedetti, Pablo G.
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...
A Water-Explicit Lattice Model of Heat-, Cold-, and Pressure-Induced Protein Unfolding
Patel, Bryan A., Debenedetti, Pablo G., Stillinger, Frank H., Rossky, Peter J.
We investigate the effect of temperature and pressure on polypeptide conformational stability using a two-dimensional square lattice model in which water is represented explicitly. The model captures...
Enhanced surface hydrophobicity by coupling of surface polarity and topography
Giovambattista, Nicolas, Debenedetti, Pablo G., Rossky, Peter J.
We use atomistic computer simulation to explore the relationship between mesoscopic (liquid drop contact angle) and microscopic (surface atomic polarity) characteristics for water in contact with a...