Peter J. Rossky - Publications

Affiliations: 
University of Texas at Austin, Austin, Texas, U.S.A. 
Area:
Condensed Phase Chemical Dynamics
Website:
http://www.cm.utexas.edu/peter_rossky

196 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2015 Hu Z, Willard AP, Ono RJ, Bielawski CW, Rossky PJ, Vanden Bout DA. An insight into non-emissive excited states in conjugated polymers. Nature Communications. 6: 8246. PMID 26391514 DOI: 10.1038/ncomms9246  1
2015 Wang C, Angelella M, Doyle SJ, Lytwak LA, Rossky PJ, Holliday BJ, Tauber MJ. Resonance Raman Spectroscopy of the T1 Triplet Excited State of Oligothiophenes. The Journal of Physical Chemistry Letters. PMID 26291623 DOI: 10.1021/acs.jpclett.5b01410  1
2015 Videla PE, Rossky PJ, Laria D. Isotopic Preferential Solvation of I(-) in Low-Temperature Water Nanoclusters. The Journal of Physical Chemistry. B. 119: 11783-90. PMID 26268346 DOI: 10.1021/acs.jpcb.5b05561  1
2015 Smith KK, Poulsen JA, Nyman G, Cunsolo A, Rossky PJ. Application of a new ensemble conserving quantum dynamics simulation algorithm to liquid para-hydrogen and ortho-deuterium. The Journal of Chemical Physics. 142: 244113. PMID 26133416 DOI: 10.1063/1.4922888  1
2015 Smith KK, Poulsen JA, Nyman G, Rossky PJ. A new class of ensemble conserving algorithms for approximate quantum dynamics: Theoretical formulation and model problems. The Journal of Chemical Physics. 142: 244112. PMID 26133415 DOI: 10.1063/1.4922887  1
2015 Worley BC, Kim S, Park S, Rossky PJ, Akinwande D, Dodabalapur A. Dramatic vapor-phase modulation of the characteristics of graphene field-effect transistors. Physical Chemistry Chemical Physics : Pccp. PMID 26107384 DOI: 10.1039/c5cp01888a  1
2015 Omar AK, Hanson B, Haws RT, Hu Z, Vanden Bout DA, Rossky PJ, Ganesan V. Aggregation behavior of rod-coil-rod triblock copolymers in a coil-selective solvent. The Journal of Physical Chemistry. B. 119: 330-7. PMID 25513935 DOI: 10.1021/jp509016c  1
2014 Smith KK, Poulsen JA, Cunsolo A, Rossky PJ. Refinement of the experimental dynamic structure factor for liquid para-hydrogen and ortho-deuterium using semi-classical quantum simulation. The Journal of Chemical Physics. 140: 034501. PMID 25669394 DOI: 10.1063/1.4851997  1
2014 Hu Z, Adachi T, Haws R, Shuang B, Ono RJ, Bielawski CW, Landes CF, Rossky PJ, Vanden Bout DA. Excitonic energy migration in conjugated polymers: the critical role of interchain morphology. Journal of the American Chemical Society. 136: 16023-31. PMID 25268474 DOI: 10.1021/ja508112k  1
2014 Kapcha LH, Rossky PJ. A simple atomic-level hydrophobicity scale reveals protein interfacial structure. Journal of Molecular Biology. 426: 484-98. PMID 24120937 DOI: 10.1016/j.jmb.2013.09.039  1
2014 Videla PE, Rossky PJ, Laria D. Surface isotope segregation as a probe of temperature in water nanoclusters Journal of Physical Chemistry Letters. 5: 2375-2379. DOI: 10.1021/jz501043k  1
2013 Hu Z, Adachi T, Lee YG, Haws RT, Hanson B, Ono RJ, Bielawski CW, Ganesan V, Rossky PJ, Vanden Bout DA. Effect of the side-chain-distribution density on the single-conjugated-polymer-chain conformation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 4143-8. PMID 24243782 DOI: 10.1002/cphc.201300751  1
2013 Videla PE, Rossky PJ, Laria D. Nuclear quantum effects on the structure and the dynamics of [H2O]8 at low temperatures. The Journal of Chemical Physics. 139: 174315. PMID 24206306 DOI: 10.1063/1.4827935  1
2013 Videla PE, Rossky PJ, Laria D. A quantum molecular dynamics study of aqueous solvation dynamics. The Journal of Chemical Physics. 139: 164506. PMID 24182048 DOI: 10.1063/1.4826347  1
2013 Sharma S, Kumar SK, Buldyrev SV, Debenedetti PG, Rossky PJ, Stanley HE. A coarse-grained protein model in a water-like solvent. Scientific Reports. 3: 1841. PMID 23674146 DOI: 10.1038/srep01841  1
2013 Dowdle JR, Buldyrev SV, Stanley HE, Debenedetti PG, Rossky PJ. Temperature and length scale dependence of solvophobic solvation in a single-site water-like liquid. The Journal of Chemical Physics. 138: 064506. PMID 23425478 DOI: 10.1063/1.4789981  1
2013 Ha TJ, Lee J, Chowdhury SF, Akinwande D, Rossky PJ, Dodabalapur A. Transformation of the electrical characteristics of graphene field-effect transistors with fluoropolymer. Acs Applied Materials & Interfaces. 5: 16-20. PMID 23252452 DOI: 10.1021/am3025323  1
2013 Jailaubekov AE, Willard AP, Tritsch JR, Chan WL, Sai N, Gearba R, Kaake LG, Williams KJ, Leung K, Rossky PJ, Zhu XY. Hot charge-transfer excitons set the time limit for charge separation at donor/acceptor interfaces in organic photovoltaics. Nature Materials. 12: 66-73. PMID 23223125 DOI: 10.1038/nmat3500  1
2013 Ha TJ, Lee J, Tao L, Kholmanov I, Ruoff RS, Rossky PJ, Akinwande D, Dodabalapur A. Graphene/fluoropolymer hybrid materials with enhancement of all device properties for improved field-effect transistors Technical Digest - International Electron Devices Meeting, Iedm. 19.3.1-19.3.4. DOI: 10.1109/IEDM.2013.6724659  1
2012 Ferguson AL, Giovambattista N, Rossky PJ, Panagiotopoulos AZ, Debenedetti PG. A computational investigation of the phase behavior and capillary sublimation of water confined between nanoscale hydrophobic plates. The Journal of Chemical Physics. 137: 144501. PMID 23061849 DOI: 10.1063/1.4755750  1
2012 Turi L, Rossky PJ. Theoretical studies of spectroscopy and dynamics of hydrated electrons. Chemical Reviews. 112: 5641-74. PMID 22954423 DOI: 10.1021/cr300144z  1
2012 Romero-Vargas Castrillón S, Matysiak S, Stillinger FH, Rossky PJ, Debenedetti PG. Thermal stability of hydrophobic helical oligomers: a lattice simulation study in explicit water. The Journal of Physical Chemistry. B. 116: 9963-70. PMID 22877080 DOI: 10.1021/jp305134w  1
2012 Romero-Vargas Castrillón S, Matysiak S, Stillinger FH, Rossky PJ, Debenedetti PG. Phase behavior of a lattice hydrophobic oligomer in explicit water. The Journal of Physical Chemistry. B. 116: 9540-8. PMID 22823886 DOI: 10.1021/jp3039237  1
2012 Matysiak S, Debenedetti PG, Rossky PJ. Role of hydrophobic hydration in protein stability: a 3D water-explicit protein model exhibiting cold and heat denaturation. The Journal of Physical Chemistry. B. 116: 8095-104. PMID 22725973 DOI: 10.1021/jp3039175  1
2012 Head-Gordon T, Lynden-Bell RM, Dowdle JR, Rossky PJ. Predicting cavity formation free energy: how far is the Gaussian approximation valid? Physical Chemistry Chemical Physics : Pccp. PMID 22495173 DOI: 10.1039/c2cp00046f  1
2012 Giovambattista N, Rossky PJ, Debenedetti PG. Computational studies of pressure, temperature, and surface effects on the structure and thermodynamics of confined water. Annual Review of Physical Chemistry. 63: 179-200. PMID 22475337 DOI: 10.1146/annurev-physchem-032811-112007  1
2012 Su Z, Buldyrev SV, Debenedetti PG, Rossky PJ, Eugene Stanley H. Modeling simple amphiphilic solutes in a Jagla solvent. The Journal of Chemical Physics. 136: 044511. PMID 22299895 DOI: 10.1063/1.3677185  1
2012 Bryant RG, Johnson MA, Rossky PJ. Water. Accounts of Chemical Research. 45: 1-2. PMID 22248448 DOI: 10.1021/ar2003286  1
2011 Matysiak S, Debenedetti PG, Rossky PJ. Dissecting the energetics of hydrophobic hydration of polypeptides. The Journal of Physical Chemistry. B. 115: 14859-65. PMID 22035038 DOI: 10.1021/jp2079633  1
2011 Stirnemann G, Castrillón SR, Hynes JT, Rossky PJ, Debenedetti PG, Laage D. Non-monotonic dependence of water reorientation dynamics on surface hydrophilicity: competing effects of the hydration structure and hydrogen-bond strength. Physical Chemistry Chemical Physics : Pccp. 13: 19911-7. PMID 21897944 DOI: 10.1039/c1cp21916b  1
2011 Mones L, Rossky PJ, Turi L. Quantum-classical simulation of electron localization in negatively charged methanol clusters. The Journal of Chemical Physics. 135: 084501. PMID 21895193 DOI: 10.1063/1.3624366  1
2011 Lynden-Bell RM, Giovambattista N, Debenedetti PG, Head-Gordon T, Rossky PJ. Hydrogen bond strength and network structure effects on hydration of non-polar molecules. Physical Chemistry Chemical Physics : Pccp. 13: 2748-57. PMID 21152590 DOI: 10.1039/c0cp01701a  1
2011 Cerdeiriña CA, Debenedetti PG, Rossky PJ, Giovambattista N. Evaporation length scales of confined water and some common organic liquids Journal of Physical Chemistry Letters. 2: 1000-1003. DOI: 10.1021/jz200319g  1
2011 Cone CW, Cho S, Lyon JL, Eisele DM, Rabe JP, Stevenson KJ, Rossky PJ, Vanden Bout DA. Singular value decomposition analysis of spectroelectrochemical redox chemistry in supramolecular dye nanotubes Journal of Physical Chemistry C. 115: 14978-14987. DOI: 10.1021/jp2019457  1
2010 Rossky PJ, Walker GC. Retrospective. Paul F. Barbara (1953-2010). Science (New York, N.Y.). 330: 1191. PMID 21109661 DOI: 10.1126/science.1199894  1
2010 Nepomnyashchii AB, Cho S, Rossky PJ, Bard AJ. Dependence of electrochemical and electrogenerated chemiluminescence properties on the structure of BODIPY dyes. Unusually large separation between sequential electron transfers. Journal of the American Chemical Society. 132: 17550-9. PMID 21090724 DOI: 10.1021/ja108108d  1
2010 Stirnemann G, Rossky PJ, Hynes JT, Laage D. Water reorientation, hydrogen-bond dynamics and 2D-IR spectroscopy next to an extended hydrophobic surface. Faraday Discussions. 146: 263-81; discussion 2. PMID 21043427 DOI: 10.1039/b925673c  1
2010 Rossky PJ. Exploring nanoscale hydrophobic hydration. Faraday Discussions. 146: 13-8; discussion 79-. PMID 21043410 DOI: 10.1039/c005270c  1
2010 Mones L, Rossky PJ, Turi L. Analysis of localization sites for an excess electron in neutral methanol clusters using approximate pseudopotential quantum-mechanical calculations. The Journal of Chemical Physics. 133: 144510. PMID 20950020 DOI: 10.1063/1.3503506  1
2010 Dalvi VH, Rossky PJ. Molecular origins of fluorocarbon hydrophobicity. Proceedings of the National Academy of Sciences of the United States of America. 107: 13603-7. PMID 20643968 DOI: 10.1073/pnas.0915169107  1
2010 Bedard-Hearn MJ, Sterpone F, Rossky PJ. Nonadiabatic simulations of exciton dissociation in poly-p-phenylenevinylene oligomers. The Journal of Physical Chemistry. A. 114: 7661-70. PMID 20597491 DOI: 10.1021/jp103446z  0.52
2010 Madarász A, Rossky PJ, Turi L. Response of observables for cold anionic water clusters to cluster thermal history. The Journal of Physical Chemistry. A. 114: 2331-7. PMID 20099860 DOI: 10.1021/jp908876f  1
2010 Dalvi VH, Srinivasan V, Rossky PJ. Understanding the effectiveness of fluorocarbon ligands in dispersing nanoparticles in supercritical carbon dioxide Journal of Physical Chemistry C. 114: 15553-15561. DOI: 10.1021/jp102047e  1
2010 Dalvi VH, Srinivasan V, Rossky PJ. Understanding the relative effectiveness of alkanethiol ligands in dispersing nanoparticles in supercritical carbon dioxide and ethane Journal of Physical Chemistry C. 114: 15562-15573. DOI: 10.1021/jp102045s  1
2009 Giovambattista N, Debenedetti PG, Rossky PJ. Enhanced surface hydrophobicity by coupling of surface polarity and topography. Proceedings of the National Academy of Sciences of the United States of America. 106: 15181-5. PMID 19706474 DOI: 10.1073/pnas.0905468106  1
2009 Turi L, Hantal G, Rossky PJ, Borgis D. Nuclear quantum effects in electronically adiabatic quantum time correlation functions: application to the absorption spectrum of a hydrated electron. The Journal of Chemical Physics. 131: 024119. PMID 19603982 DOI: 10.1063/1.3173276  1
2009 Giovambattista N, Rossky PJ, Debenedetti PG. Effect of temperature on the structure and phase behavior of water confined by hydrophobic, hydrophilic, and heterogeneous surfaces. The Journal of Physical Chemistry. B. 113: 13723-34. PMID 19435300 DOI: 10.1021/jp9018266  1
2009 Madarász A, Rossky PJ, Turi L. Interior- and surface-bound excess electron states in large water cluster anions. The Journal of Chemical Physics. 130: 124319. PMID 19334842 DOI: 10.1063/1.3094732  1
2009 Sterpone F, Bedard-Hearn MJ, Rossky PJ. Nonadiabatic mixed quantum-classical dynamic simulation of pi-stacked oligophenylenevinylenes. The Journal of Physical Chemistry. A. 113: 3427-30. PMID 19317436 DOI: 10.1021/jp901229z  0.52
2009 Giovambattista N, Rossky PJ, Debenedetti PG. Phase transitions induced by nanoconfinement in liquid water. Physical Review Letters. 102: 050603. PMID 19257497 DOI: 10.1103/PhysRevLett.102.050603  1
2009 Schnitker J, Rossky PJ. Response to "comment on An electron-water pseudopotential for condensed phase simulation' " [J. Chem. Phys. 131, 037101 (2009)] Journal of Chemical Physics. 131. DOI: 10.1063/1.3175802  1
2008 Rossky PJ. Protein denaturation by urea: slash and bond. Proceedings of the National Academy of Sciences of the United States of America. 105: 16825-6. PMID 18974225 DOI: 10.1073/pnas.0809224105  1
2008 Ishida T, Rossky PJ. Consequences of strong coupling between solvation and electronic structure in the excited state of a betaine dye. The Journal of Physical Chemistry. B. 112: 11353-60. PMID 18707072 DOI: 10.1021/jp801660b  1
2008 Patel BA, Debenedetti PG, Stillinger FH, Rossky PJ. The effect of sequence on the conformational stability of a model heteropolymer in explicit water. The Journal of Chemical Physics. 128: 175102. PMID 18465941 DOI: 10.1063/1.2909974  1
2008 Sterpone F, Rossky PJ. Molecular modeling and simulation of conjugated polymer oligomers: ground and excited state chain dynamics of PPV in the gas phase. The Journal of Physical Chemistry. B. 112: 4983-93. PMID 18380505 DOI: 10.1021/jp711848q  1
2008 Giovambattista N, Lopez CF, Rossky PJ, Debenedetti PG. Hydrophobicity of protein surfaces: Separating geometry from chemistry. Proceedings of the National Academy of Sciences of the United States of America. 105: 2274-9. PMID 18268339 DOI: 10.1073/pnas.0708088105  1
2008 Lopez CF, Darst RK, Rossky PJ. Mechanistic elements of protein cold denaturation. The Journal of Physical Chemistry. B. 112: 5961-7. PMID 18181599 DOI: 10.1021/jp075928t  1
2008 Hone TD, Poulsen JA, Rossky PJ, Manolopoulos DE. Comparison of approximate quantum simulation methods applied to normal liquid helium at 4 K. The Journal of Physical Chemistry. B. 112: 294-300. PMID 18027920 DOI: 10.1021/jp075022n  1
2007 Buldyrev SV, Kumar P, Debenedetti PG, Rossky PJ, Stanley HE. Water-like solvation thermodynamics in a spherically symmetric solvent model with two characteristic lengths. Proceedings of the National Academy of Sciences of the United States of America. 104: 20177-82. PMID 18077365 DOI: 10.1073/pnas.0708427104  1
2007 Borgis D, Rossky PJ, Turi L. Nuclear quantum effects on the nonadiabatic decay mechanism of an excited hydrated electron. The Journal of Chemical Physics. 127: 174508. PMID 17994828 DOI: 10.1063/1.2780868  1
2007 Patel BA, Debenedetti PG, Stillinger FH, Rossky PJ. A water-explicit lattice model of heat-, cold-, and pressure-induced protein unfolding. Biophysical Journal. 93: 4116-27. PMID 17766342 DOI: 10.1529/biophysj.107.108530  1
2007 Giovambattista N, Debenedetti PG, Rossky PJ. Effect of surface polarity on water contact angle and interfacial hydration structure. The Journal of Physical Chemistry. B. 111: 9581-7. PMID 17658789 DOI: 10.1021/jp071957s  1
2007 Madarász A, Rossky PJ, Turi L. Excess electron relaxation dynamics at water/air interfaces. The Journal of Chemical Physics. 126: 234707. PMID 17600435 DOI: 10.1063/1.2741514  1
2007 Pizzitutti F, Marchi M, Sterpone F, Rossky PJ. How protein surfaces induce anomalous dynamics of hydration water. The Journal of Physical Chemistry. B. 111: 7584-90. PMID 17564431 DOI: 10.1021/jp0717185  1
2007 Poulsen JA, Scheers J, Nyman G, Rossky PJ. Quantum density fluctuations in liquid neon from linearized path-integral calculations Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/PhysRevB.75.224505  1
2007 Giovambattista N, Debenedetti PG, Rossky PJ. Hydration behavior under confinement by nanoscale surfaces with patterned hydrophobicity and hydrophilicity Journal of Physical Chemistry C. 111: 1323-1332. DOI: 10.1021/jp065419b  1
2006 Kim H, Hwang H, Rossky PJ. Quantum simulation of solution phase intramolecular electron transfer rates in betaine-30. The Journal of Physical Chemistry. A. 110: 11223-9. PMID 17004730 DOI: 10.1021/jp063222d  1
2006 Kim H, Rossky PJ. Evaluation of quantum correlation functions from classical data: Anharmonic models. The Journal of Chemical Physics. 125: 074107. PMID 16942322 DOI: 10.1063/1.2274412  1
2006 Kim H, Rossky PJ. Quantum corrections to classical evaluation of nonadiabatic transition rates. The Journal of Chemical Physics. 125: 66101. PMID 16942315 DOI: 10.1063/1.2217443  1
2006 Borgis D, Rossky PJ, Turi L. Quantized time correlation function approach to nonadiabatic decay rates in condensed phase: application to solvated electrons in water and methanol. The Journal of Chemical Physics. 125: 64501. PMID 16942292 DOI: 10.1063/1.2221685  1
2006 Turi L, Madarász A, Rossky PJ. Excess electron localization sites in neutral water clusters. The Journal of Chemical Physics. 125: 014308. PMID 16863299 DOI: 10.1063/1.2213965  1
2006 Giovambattista N, Rossky PJ, Debenedetti PG. Effect of pressure on the phase behavior and structure of water confined between nanoscale hydrophobic and hydrophilic plates. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 73: 041604. PMID 16711818 DOI: 10.1103/PhysRevE.73.041604  1
2006 Hone TD, Rossky PJ, Voth GA. A comparative study of imaginary time path integral based methods for quantum dynamics. The Journal of Chemical Physics. 124: 154103. PMID 16674214 DOI: 10.1063/1.2186636  1
2006 Wang M, Liechti KM, Srinivasan V, White JM, Rossky PJ, Stone MT. A hybrid continuum-molecular analysis of interfacial force microscope experiments on a self-assembled monolayer Journal of Applied Mechanics, Transactions Asme. 73: 769-777. DOI: 10.1115/1.1943435  1
2006 Poulsen JA, Nyman G, Rossky PJ. Feynman-Kleinert linearized path integral (FK-LPI) algorithms for quantum molecular dynamics, with application to water and He(4) Journal of Chemical Theory and Computation. 2: 1482-1491. DOI: 10.1021/ct600167s  1
2006 Carter EA, Rossky PJ. Computational and theoretical chemistry Accounts of Chemical Research. 39: 71-72. DOI: 10.1021/ar050190o  1
2005 Wei CY, Kim YH, Darst RK, Rossky PJ, Vanden Bout DA. Origins of nonexponential decay in single molecule measurements of rotational dynamics. Physical Review Letters. 95: 173001. PMID 16383825 DOI: 10.1103/PhysRevLett.95.173001  1
2005 Turi L, Sheu WS, Rossky PJ. Characterization of excess electrons in water-cluster anions by quantum simulations. Science (New York, N.Y.). 309: 914-7. PMID 16081731 DOI: 10.1126/science.1115808  1
2005 Poulsen JA, Nyman G, Rossky PJ. Static and dynamic quantum effects in molecular liquids: a linearized path integral description of water. Proceedings of the National Academy of Sciences of the United States of America. 102: 6709-14. PMID 15860585 DOI: 10.1073/pnas.0408647102  1
2005 Garrett BC, Dixon DA, Camaioni DM, Chipman DM, Johnson MA, Jonah CD, Kimmel GA, Miller JH, Rescigno TN, Rossky PJ, Xantheas SS, Colson SD, Laufer AH, Ray D, Barbara PF, et al. Role of water in electron-initiated processes and radical chemistry: issues and scientific advances. Chemical Reviews. 105: 355-90. PMID 15720157 DOI: 10.1021/cr030453x  1
2005 Dickson JL, Smith PG, Dhanuka VV, Srinivasan V, Stone MT, Rossky PJ, Behles JA, Keiper JS, Xu B, Johnson C, DeSimone JM, Johnston KP. Interfacial properties of fluorocarbon and hydrocarbon phosphate surfactants at the water-CO2 interface Industrial and Engineering Chemistry Research. 44: 1370-1380.  1
2004 Turi L, Rossky PJ. Critical evaluation of approximate quantum decoherence rates for an electronic transition in methanol solution. The Journal of Chemical Physics. 120: 3688-98. PMID 15268531 DOI: 10.1063/1.1642609  1
2004 Hwang H, Rossky PJ. An analysis of electronic dephasing in the spin-boson model. The Journal of Chemical Physics. 120: 11380-5. PMID 15268171 DOI: 10.1063/1.1742979  1
2004 Poulsen JA, Nyman G, Rossky PJ. Determination of the Van Hove spectrum of liquid He(4): An application of the Feynman-Kleinert linearized path integral methodology Journal of Physical Chemistry A. 108: 8743-8751. DOI: 10.1021/jp049281d  1
2004 Ishida T, Rossky PJ, Edward WC. A theoretical investigation of the shape and hydration properties of aqueous urea: Evidence for nonplanar urea geometry Journal of Physical Chemistry B. 108: 17583-17590. DOI: 10.1021/jp0473218  1
2004 Poulsen JA, Nyman G, Rossky PJ. Quantum diffusion in liquid para-hydrogen: An application of the Feynman-Kleinert linearized path integral approximation Journal of Physical Chemistry B. 108: 19799-19808. DOI: 10.1021/jp040425y  1
2004 Wong KF, Bagchi B, Rossky PJ. Distance and orientation dependence of excitation transfer rates in conjugated systems: Beyond the förster theory Journal of Physical Chemistry A. 108: 5752-5763. DOI: 10.1021/jp037724s  1
2004 Hwang H, Rossky PJ. Harmonic Model Description of the Franck-Condon Density for a Betaine Dye Molecule Journal of Physical Chemistry A. 108: 2607-2616. DOI: 10.1021/jp0370324  1
2004 Barsegov V, Rossky PJ. Constructing quantum dynamics from mixed quantum-classical descriptions Chemical Physics. 296: 103-115. DOI: 10.1016/j.chemphys.2003.08.020  1
2004 Hwang H, Rossky PJ. Electronic decoherence induced by intramolecular vibrational motions in a betaine dye molecule Journal of Physical Chemistry B. 108: 6723-6732.  1
2004 Stone MT, Smith PG, Da Rocha SRP, Rossky PJ, Johnston KP. Low Interfacial Free Volume of Stubby Surfactants Stabilizes Water-in-Carbon Dioxide Microemulsions Journal of Physical Chemistry B. 108: 1962-1966.  1
2003 Poulsen JA, Nyman G, Rossky PJ. Practical evaluation of condensed phase quantum correlation functions: A Feynman-Kleinert variational linearized path integral method Journal of Chemical Physics. 119: 12179-12193. DOI: 10.1063/1.1626631  1
2003 Song W, Rossky PJ, Maroncelli M. Modeling alkane+perfluoroalkane interactions using all-atom potentials: Failure of the usual combining rules Journal of Chemical Physics. 119: 9145-9162. DOI: 10.1063/1.1610435  1
2003 Da Rocha SRP, Dickson J, Cho D, Rossky PJ, Johnston KP. Stubby surfactants for stabilization of water and CO2 emulsions: Trisiloxanes Langmuir. 19: 3114-3120. DOI: 10.1021/la026608y  1
2003 Stone MT, Da Rocha SRP, Rossky PJ, Johnston KP. Molecular differences between hydrocarbon and fluorocarbon surfactants at the CO2/water interface Journal of Physical Chemistry B. 107: 10185-10192.  1
2002 Rossky PJ. Chemistry: only skin-deep. Nature. 419: 889-90. PMID 12410293 DOI: 10.1038/419889a  1
2002 Poulsen JA, Nyman G, Rossky PJ. A second-order Kubo response theory-centroid approach to vibrational energy relaxation for single-mode excitations Journal of Chemical Physics. 117: 11277-11283. DOI: 10.1063/1.1522376  1
2002 Wong KF, Rossky PJ. Solvent-induced electronic decoherence: Configuration dependent dissipative evolution for solvated electron systems Journal of Chemical Physics. 116: 8429-8438. DOI: 10.1063/1.1468887  1
2002 Wong KF, Rossky PJ. Dissipative mixed quantum-classical simulation of the aqueous solvated electron system Journal of Chemical Physics. 116: 8418-8428. DOI: 10.1063/1.1468886  1
2002 Da Rocha SRP, Johnston KP, Rossky PJ. Surfactant-modified CO2-water interface: A molecular view Journal of Physical Chemistry B. 106: 13250-13261. DOI: 10.1021/jp021485b  1
2002 Kubo M, Levy RM, Rossky PJ, Matubayasi N, Nakahara M. Chloride ion hydration and diffusion in supercritical water using a polarizable water model Journal of Physical Chemistry B. 106: 3979-3986. DOI: 10.1021/jp013743v  1
2001 Westacott RE, Johnston KP, Rossky PJ. Simulation of an S(N)1 reaction in supercritical water. Journal of the American Chemical Society. 123: 1006-7. PMID 11456648 DOI: 10.1021/ja005532u  1
2001 Rossky PJ. Physical chemistry. Molecules at the edge. Nature. 410: 645, 647-8. PMID 11287936 DOI: 10.1038/35070698  1
2001 Poulsen JA, Rossky PJ. Path integral centroid molecular-dynamics evaluation of vibrational energy relaxation in condensed phase Journal of Chemical Physics. 115: 8024-8031. DOI: 10.1063/1.1408618  1
2001 Poulsen JA, Rossky PJ. An ansatz-based variational path integral centroid approach to vibrational energy relaxation in simple liquids Journal of Chemical Physics. 115: 8014-8023. DOI: 10.1063/1.1408617  1
2001 Yang CY, Wong KF, Skaf MS, Rossky PJ. Instantaneous normal mode analysis of hydrated electron solvation dynamics Journal of Chemical Physics. 114: 3598-3611. DOI: 10.1063/1.1343871  1
2001 Da Rocha SRP, Johnston KP, Westacott RE, Rossky PJ. Molecular structure of the water-supercritical CO2 interface Journal of Physical Chemistry B. 105: 12092-12104. DOI: 10.1021/jp012439z  1
2001 Hyun JK, Johnston KP, Rossky PJ. Structural and dynamical origins of ionic mobilities in supercritical water Journal of Physical Chemistry B. 105: 9302-9307. DOI: 10.1021/jp011465u  1
2001 Wong KF, Skaf MS, Yang CY, Rossky PJ, Bagchi B, Hu D, Yu J, Barbara PF. Structural and electronic characterization of chemical and conformational defects in conjugated polymers Journal of Physical Chemistry B. 105: 6103-6107. DOI: 10.1021/jp010392b  1
2001 Westacott RE, Johnston KP, Rossky PJ. Stability of ionic and radical molecular dissociation pathways for reaction in supercritical water Journal of Physical Chemistry B. 105: 6611-6619. DOI: 10.1021/jp010005y  1
2001 Lockwood DM, Hwang H, Rossky PJ. Electronic decoherence in condensed phases Chemical Physics. 268: 285-293. DOI: 10.1016/S0301-0104(01)00302-0  1
2001 Lockwood DM, Cheng YK, Rossky PJ. Electronic decoherence for electron transfer in blue copper proteins Chemical Physics Letters. 345: 159-165. DOI: 10.1016/S0009-2614(01)00855-7  1
2001 Poulsen J, Keiding SR, Rossky PJ. Extracting rates of vibrational energy relaxation from centroid molecular dynamics Chemical Physics Letters. 336: 488-494. DOI: 10.1016/S0009-2614(01)00136-1  1
2001 Wong KF, Rossky PJ. Mean-field molecular dynamics with surface hopping: Application to the aqueous solvated electron Journal of Physical Chemistry A. 105: 2546-2556.  1
2001 Ishida T, Rossky PJ. Solvent effects on solute electronic structure and properties: Theoretical study of a betaine dye molecule in polar solvents Journal of Physical Chemistry A. 105: 558-565.  1
2000 Hu D, Yu J, Wong K, Bagchi B, Rossky PJ, Barbara PF. Collapse of stiff conjugated polymers with chemical defects into ordered, cylindrical conformations Nature. 405: 1030-3. PMID 10890438 DOI: 10.1038/35016520  1
2000 Soper AK, Rossky PJ. Liquid water and aqueous solutions: Preface Chemical Physics. 258: 107-108. DOI: 10.1016/S0301-0104(00)00187-7  1
2000 Carey C, Cheng YK, Rossky PJ. Hydration structure of the α-chymotrypsin substrate binding pocket: The impact of constrained geometry Chemical Physics. 258: 415-425. DOI: 10.1016/S0301-0104(00)00178-6  1
2000 Lockwood DM, Rossky PJ, Levy RM. Functional Group Contributions to Partial Molar Compressibilities of Alcohols in Water Journal of Physical Chemistry B. 104: 4210-4217.  1
2000 Lobaugh J, Rossky PJ. Solvent and intramolecular effects on the absorption spectrum of betaine-30 Journal of Physical Chemistry A. 104: 899-907.  1
2000 Rossky PJ. Perspective on "correlations in the motion of atoms in liquid argon" Theoretical Chemistry Accounts. 103: 263-264.  1
2000 Turi L, Mináry P, Rossky PJ. Non-linear response and hydrogen bond dynamics for electron solvation in methanol Chemical Physics Letters. 316: 465-470.  1
1999 Cheng YK, Rossky PJ. The effect of vicinal polar and charged groups on hydrophobic hydration. Biopolymers. 50: 742-50. PMID 10547529 DOI: 10.1002/(SICI)1097-0282(199912)50:7<742::AID-BIP7>3.0.CO;2-6  1
1999 Cheng YK, Sheu WS, Rossky PJ. Hydrophobic hydration of amphipathic peptides. Biophysical Journal. 76: 1734-43. PMID 10096874 DOI: 10.1016/S0006-3495(99)77335-2  1
1999 Mosyak AA, Prezhdo OV, Rossky PJ. The role of specific solvent modes in the non-radiative relaxation of an excess electron in methanol Journal of Molecular Structure. 485: 545-554. DOI: 10.1016/S0022-2860(99)00189-1  1
1999 Lockwood DM, Rossky PJ. Evaluation of functional group contributions to excess volumetric properties of solvated molecules Journal of Physical Chemistry B. 103: 1982-1990.  1
1999 Lobaugh J, Rossky PJ. Computer Simulation of the Excited State Dynamics of Betaine-30 in Acetonitrile Journal of Physical Chemistry A. 103: 9432-9447.  1
1999 Mináry P, Turi L, Rossky PJ. Nonadiabatic molecular dynamics simulation of photoexcitation experiments for the solvated electron in methanol Journal of Chemical Physics. 110: 10953-10962.  1
1998 Cheng YK, Rossky PJ. Surface topography dependence of biomolecular hydrophobic hydration. Nature. 392: 696-9. PMID 9565030 DOI: 10.1038/33653  1
1998 Phelps DK, Rossky PJ, Post CB. Influence of an antiviral compound on the temperature dependence of viral protein flexibility and packing: a molecular dynamics study. Journal of Molecular Biology. 276: 331-7. PMID 9512706 DOI: 10.1006/jmbi.1997.1542  1
1998 Mosyak AA, Prezhdo OV, Rossky PJ. Solvation dynamics of an excess electron in methanol and water Journal of Chemical Physics. 109: 6390-6395. DOI: 10.1063/1.477282  1
1998 Prezhdo OV, Rossky PJ. Relationship between quantum decoherence times and solvation dynamics in condensed phase chemical systems Physical Review Letters. 81: 5294-5297.  1
1998 Alivisatos AP, Barbara PF, Castleman AW, Chang J, Dixon DA, Klein ML, McLendon GL, Miller JS, Ratner MA, Rossky PJ, Stupp SI, Thompson ME. From molecules to materials: Current trends and future directions Advanced Materials. 10: 1297-1336.  1
1998 Balbuena PB, Johnston KP, Rossky PJ, Hyun JK. Aqueous ion transport properties and water reorientation dynamics from ambient to supercritical conditions Journal of Physical Chemistry B. 102: 3806-3814.  1
1998 Mosyak A, Rossky PJ, Turi L. A dynamical analysis of energy level fluctuations for an excess electron in methanol Chemical Physics Letters. 282: 239-244.  1
1997 Bittner ER, Rossky PJ. Decoherent histories and nonadiabatic quantum molecular dynamics simulations Journal of Chemical Physics. 107: 8611-8618.  1
1997 Cortis CM, Rossky PJ, Friesner RA. A three-dimensional reduction of the Ornstein-Zernicke equation for molecular liquids Journal of Chemical Physics. 107: 6400-6414.  1
1997 Prezhdo OV, Rossky PJ. Evaluation of quantum transition rates from quantum-classical molecular dynamics simulations Journal of Chemical Physics. 107: 5863-5878.  1
1997 Flanagin LW, Balbuena PB, Johnston KP, Rossky PJ. Ion solvation in supercritical water based on an adsorption analogy Journal of Physical Chemistry B. 101: 7998-8005.  1
1997 Turi L, Mosyak A, Rossky PJ. Equilibrium structure, fluctuations, and spectroscopy of a solvated electron in methanol Journal of Chemical Physics. 107: 1970-1980.  1
1997 Bittner ER, Schwartz BJ, Rossky PJ. Quantum decoherence: A consistent histories treatment of condensed-phase non-adiabatic quantum molecular dynamics Journal of Molecular Structure: Theochem. 389: 203-216.  1
1996 Johnston KP, Bennett GE, Balbuena PB, Rossky PJ. Continuum electrostatics model for ion solvation and relative acidity of HCl in supercritical water Journal of the American Chemical Society. 118: 6746-6752. DOI: 10.1021/ja953558t  1
1996 Schwartz BJ, Bittner ER, Prezhdo OV, Rossky PJ. Quantum decoherence and the isotope effect in condensed phase nonadiabatic molecular dynamics simulations Journal of Chemical Physics. 104: 5942-5955.  1
1996 Sheu WS, Rossky PJ. Electronic and solvent relaxation dynamics of a photoexcited aqueous halide Journal of Physical Chemistry. 100: 1295-1302.  1
1996 Schwartz BJ, Rossky PJ. The isotope effect in solvation dynamics and nonadiabatic relaxation: A quantum simulation study of the photoexcited solvated electron in D2O Journal of Chemical Physics. 105: 6997-7010.  1
1996 Prezhdo OV, Rossky PJ. Solvent mode participation in the nonradiative relaxation of the hydrated electron Journal of Physical Chemistry. 100: 17094-17102.  1
1996 Sharp KA, Kumar S, Rossky PJ, Friedman RA, Honig B. Size dependence of transfer free energies. 2. Hard sphere models Journal of Physical Chemistry. 100: 14166-14177.  1
1996 Balbuena PB, Johnston KP, Rossky PJ. Molecular dynamics simulation of electrolyte solutions in ambient and supercritical water. 2. Relative acidity of HCl Journal of Physical Chemistry. 100: 2716-2722.  1
1996 Balbuena PB, Johnston KP, Rossky PJ. Molecular dynamics simulation of electrolyte solutions in ambient and supercritical water. 1. Ion solvation Journal of Physical Chemistry. 100: 2706-2715.  1
1995 Schwartz BJ, Rossky PJ. The interplay of dielectric and mechanical relaxation in solvation dynamics Studies in Physical and Theoretical Chemistry. 83: 23-30. DOI: 10.1016/S0167-6881(06)80757-3  1
1995 Schwartz BJ, Rossky PJ. An exploration of the relationship between solvation dynamics and spectrally determined solvent response functions by computer simulation Journal of Physical Chemistry. 99: 2953-2958.  1
1995 Murphrey TH, Rossky PJ. Quantum dynamics simulation with approximate eigenstates The Journal of Chemical Physics. 103: 6665-6676.  1
1995 Bittner ER, Rossky PJ. Quantum decoherence in mixed quantum-classical systems: Nonadiabatic processes The Journal of Chemical Physics. 103: 8130-8143.  1
1995 Kumar SK, Szleifer I, Sharp K, Rossky PJ, Friedman R, Honig B. Size dependence of transfer free energies. 1. A Flory-Huggins approach Journal of Physical Chemistry. 99: 8382-8391.  1
1995 Balbuena PB, Johnston KP, Rossky PJ. Computer simulation study of an SN2 reaction in supercritical water Journal of Physical Chemistry. 99: 1554-1565.  1
1995 Keszei E, Murphrey TH, Rossky PJ. Electron hydration dynamics: Simulation results compared to pump and probe experiments Journal of Physical Chemistry®. 99: 22-28.  1
1995 Bennett GE, Rossky PJ, Johnston KP. Continuum electrostatics model for an SN2 reaction in supercritical water Journal of Physical Chemistry. 99: 16136-16143.  1
1995 Flanagin LW, Balbuena PB, Johnston KP, Rossky PJ. Temperature and density effects on an SN2 reaction in supercritical water Journal of Physical Chemistry. 99: 5196-5205.  1
1994 Schwartz BJ, Rossky PJ. Hydrated electrons as a probe of local anisotropy: Simulations of ultrafast polarization-dependent spectral hole burning. Physical Review Letters. 72: 3282-3285. PMID 10056153 DOI: 10.1103/PhysRevLett.72.3282  1
1994 Rossky PJ, Simon JD. Dynamics of chemical processes in polar solvents. Nature. 370: 263-9. PMID 8035874 DOI: 10.1038/370263a0  1
1994 Del Buono GS, Cohen TS, Rossky PJ. Effects of long-range interactions on the dynamics of ions in aqueous solution Journal of Molecular Liquids. 60: 221-236. DOI: 10.1016/0167-7322(94)00746-2  1
1994 Rosenthal SJ, Schwartz BJ, Rossky PJ. Calculated photon echo signals for the aqueous solvated electron. The origin of ultrafast electronic dephasing Chemical Physics Letters. 229: 443-448. DOI: 10.1016/0009-2614(94)01090-0  1
1994 Schwartz BJ, Rossky PJ. Dynamical elements of transient spectral hole burning of the hydrated electron Journal of Physical Chemistry. 98: 4489-4492.  1
1994 Webster F, Wang ET, Rossky PJ, Friesner RA. Stationary phase surface hopping for nonadiabatic dynamics: Two-state systems The Journal of Chemical Physics. 100: 4835-4847.  1
1994 Lee SH, Rossky PJ. A comparison of the structure and dynamics of liquid water at Hydrophobic and hydrophilic surfaces - A molecular dynamics simulation study The Journal of Chemical Physics. 100: 3334-3345.  1
1994 Morrison ME, Dorfman RC, Clendening WD, Kiserow DJ, Rossky PJ, Webber SE. Quenching kinetics of anthracene covalently bound to a polyelectrolyte. 1. Effects of ionic strength Journal of Physical Chemistry. 98: 5534-5540.  1
1994 Schwartz BJ, Rossky PJ. Pump-probe spectroscopy of the hydrated electron: A quantum molecular dynamics simulation The Journal of Chemical Physics. 101: 6917-6926.  1
1994 Schwartz BJ, Rossky PJ. Aqueous solvation dynamics with a quantum mechanical solute: Computer simulation studies of the photoexcited hydrated electron The Journal of Chemical Physics. 101: 6902-6916.  1
1994 Balbuena PB, Johnston KP, Rossky PJ. Molecular simulation of a chemical reaction in supercritical water Journal of the American Chemical Society. 116: 2689-2690.  1
1993 Sheu WS, Rossky PJ. The electronic dynamics of photoexcited aqueous iodide Chemical Physics Letters. 202: 186-190. DOI: 10.1016/0009-2614(93)85263-N  1
1993 Sheu WS, Rossky PJ. Dynamics of electron photodetachment from an aqueous halide ion Chemical Physics Letters. 213: 233-238. DOI: 10.1016/0009-2614(93)85125-8  1
1993 Keszei E, Nagy S, Murphrey TH, Rossky PJ. Kinetic analysis of computer experiments on electron hydration dynamics Journal of Chemical Physics. 99: 2004-2011.  1
1993 Chen SWW, Rossky PJ. Potential of mean force for a sodium dimethyl phosphate ion pair in aqueous solution: A Further test of the extended RISM theory Journal of Physical Chemistry. 97: 6078-6082.  1
1993 Chen SWW, Rossky PJ. Influence of solvent and counterion on 23Na+ spin relaxation in aqueous solution Journal of Physical Chemistry. 97: 10803-10812.  1
1993 Murphrey TH, Rossky PJ. The role of solvent intramolecular modes in excess electron solvation dynamics The Journal of Chemical Physics. 99: 515-522.  1
1993 Sheu WS, Rossky PJ. Charge-transfer-to-solvent spectra of an aqueous halide revisited via computer simulation Journal of the American Chemical Society. 115: 7729-7735.  1
1992 Corrales LR, Rossky PJ. A novel semi-empirical potential for covalently bonded materials Chemical Physics Letters. 194: 363-369. DOI: 10.1016/0009-2614(92)86066-Q  1
1992 Dang LX, Pettitt BM, Rossky PJ. On the correlation between like ion pairs in water The Journal of Chemical Physics. 96: 4046-4047.  1
1992 Motakabbir KA, Schnitker J, Rossky PJ. A comparison of classical and quantum analyses of electron localization sites in liquid water The Journal of Chemical Physics. 97: 2055-2060.  1
1992 Del Buono GS, Rossky PJ, Murphrey TH. Diffusive transport of the hydrated electron: A pseudoclassical model Journal of Physical Chemistry. 96: 7761-7769.  1
1991 Webster FJ, Schnitker J, Friedrichs MS, Friesner RA, Rossky PJ. Solvation dynamics of the hydrated electron: A nonadiabatic quantum simulation. Physical Review Letters. 66: 3172-3175. PMID 10043717 DOI: 10.1103/PhysRevLett.66.3172  1
1991 Webster F, Rossky PJ, Friesner RA. Nonadiabatic processes in condensed matter: semi-classical theory and implementation Computer Physics Communications. 63: 494-522. DOI: 10.1016/0010-4655(91)90272-M  1
1991 Del Buono GS, Rossky PJ, Schnitker J. Model dependence of quantum isotope effects in liquid water The Journal of Chemical Physics. 95: 3728-3737.  1
1989 Motakabbir KA, Rossky PJ. On the nature of pre-existing states for an excess electron in water Chemical Physics. 129: 253-262. DOI: 10.1016/0301-0104(89)80011-4  1
1989 Huston SE, Rossky PJ. Free energies of association for the sodium-dimethyl phosphate ion pair in aqueous solution Journal of Physical Chemistry. 93: 7888-7895.  1
1989 Huston SE, Rossky PJ, Zichi DA. Hydration effects on SN2 reactions: An integral equation study of free energy surfaces and corrections to transition-state theory Journal of the American Chemical Society. 111: 5680-5687.  1
1989 Motakabbir KA, Schnitker J, Rossky PJ. Transient photophysical hole-burning spectroscopy of the hydrated electron: A quantum dynamical simulation The Journal of Chemical Physics. 90: 6916-6924.  1
1989 Schnitker J, Rossky PJ. Excess electron migration in liquid water Journal of Physical Chemistry. 93: 6965-6969.  1
1988 Schnitker J, Motakabbir K, Rossky PJ, Friesner RA. A priori calculation of the optical absorption spectrum of the hydrated electron. Physical Review Letters. 60: 456-459. PMID 10038551 DOI: 10.1103/PhysRevLett.60.456  1
1988 Rossky PJ, Schnitker J. The hydrated electron: Quantum simulation of structure, spectroscopy, and dynamics Journal of Physical Chemistry. 92: 4277-4285.  1
1988 Bacquet RJ, Rossky PJ. Ionic distributions and competitive association in DNA/mixed salt solutions Journal of Physical Chemistry. 92: 3604-3612.  1
1987 Jorgensen WL, Buckner JK, Huston SE, Rossky PJ. Hydration and energetics for (CH3)3CCl ion pairs in aqueous solution Journal of the American Chemical Society. 109: 1891-1899.  1
1987 Reddy MR, Rossky PJ, Murthy CS. Counterion spin relaxation in DNA solutions: A stochastic dynamics simulation study Journal of Physical Chemistry. 91: 4923-4933.  1
1987 Schnitker J, Rossky PJ. An electron-water pseudopotential for condensed phase simulation The Journal of Chemical Physics. 86: 3462-3470.  1
1987 Schnitker J, Rossky PJ. Quantum simulation study of the hydrated electron The Journal of Chemical Physics. 86: 3471-3485.  1
1986 Pettitt BM, Karplus M, Rossky PJ. Integral equation model for aqueous solvatlon of polyatomic solutes: Application to the determination of the free energy surface for the internal motion of biomolecules Journal of Physical Chemistry. 90: 6335-6345.  1
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