Publications

These articles have been published with data based on CRC or AirUCI research.

Published in 2008

"Dynamics of proton recombination with NO₃- anion in water clusters;" Y. Miller, R.B. Gerber;  Phys. Chem. Chem. Phys. (communication in PCCP cover article); 10 (8) 1091-1093 (2008)

"Critical size for Intra-cluster proton-transfer from water to an anion;" I. Wolf, A. Shapira, R. Giniger, Y. Miller, R.B. Gerber, O. Chesnovsky; Angewandte Chemie International Edition; in press (2008)

"Ions at Aqueous Interfaces: From Water Surface to Hydrated Proteins;" P. Jungwirth, B. Winter; Annu. Rev. Phys. Chem.; 59 343-366(2008)

2008 PUBLICATIONS – In Press or Accepted for Publication

"A Unique Dosing System for the Production of OH under High Vacuum for the Study of Environmentally Relevant Heterogeneous Reactions;" M.A. Brown, V. Johánek, J.C. Hemminger;  Rev. Sci. Instrum.;

"Reactive Uptake of Ozone on Solid Potassium Iodide;" M.A. Brown, J.T. Newberg, M.J. Krisch, B.S. Mun, J.C. Hemminger;  J. Phys. Chem. C;

"D₂O Water Interaction with Mixed Alkane Thiol Monolayers of Tuned Hydrophobic and Hydrophilic Character;" R.L. Grimm, N.M. Barrentine, C.J.H. Knox, J.C. Hemminger; J. Phys. Chem. C;

Published in 2007

"Photochemical Aging of Secondary Organic Aerosol Particles Generated from the Oxidation of d-Limonene," M.L. Walser, J. Park, A.L. Gomez, A.R. Russell, S.A. Nizkorodov; J. Phys. Chem. A; 111 (10) 1907-1913 (2007)

"Kinetic Analysis of Competition between Aerosol Particle Removal and Generation by Ionization Air Purifiers," A. Alshawa, A.R. Russell, S.A. Nizkorodov; Env. Sci. Tech.; ASAP Article (2007)

“A New Approach to Studying Aqueous Reactions Using Diffuse Reflectance Infrared Fourier Transform Spectrometry: Application to the Uptake and Oxidation of SO₂ on OH-Processed Model Sea Salt Aerosol,” H. Shaka, W.H. Robertson, B.J. Finlayson-Pitts; Phys. Chem. Chem. Phys.; DOI 10.1039/b612624c (2007)

"Molecular Dynamics Simulations of the Solution-Air Interface of Aqueous Sodium Nitrate," J.L. Thomas, M. Roeselova´, L.X. Dang, D.J. Tobias; J. Phys. Chem. A, 111, 3091-3098 (2007)

"Direct Comparisons of Experimental and Calculated Neutron Structure Factors of Pure Solvents as a Method for Force Field Validation,"
J.L. Thomas, D.J. Tobias, A. D. MacKerell, Jr.;  J. Phys. Chem. B Letters; Published on Web 10/24/2007

Published in 2006

"Gas-Phase Molecular Halogen Formation from Sea-Salt Aerosols: When are Interface Reaction Important?" J. Thomas, A. Jimenez-Aranda, B.J. Finlayson-Pitts, and D. Dabdub; J. Phys. Chem. A; 110 1859 (2006)

"A New Experimental and Theoretical Approach to the Heterogeneous Hydrolysis of NO₂: The Key Role of Molecular Nitric Acid and Its Complexes with Water," K.A. Ramazan, L.M. Wingen, Y. Miller, G.M. Chaban, R.B. Gerber, S.S. Xantheas, and B.J. Finlayson-Pitts; J. Phys, Chem. A; 110 6886-6897 (2006)

"Substrate Changes Associated with the Chemistry of Self-Assembled Monolayers on Silicon," T.M. McIntire, S.R. Smalley, J.T. Newberg,  A.S. Lea, J.C. Hemminger, and B.J. Finlayson-Pitts; Langmuir; 22 5617-5624 (2006)

"A New Approach to Determining Gas-Particle Reaction Probabilities and Application to the Heterogeneous Reaction of Deliquesced Sodium Chloride Particles with Gas-Phase Hydroxyl Radicals," A. Laskin, H. Wang, W.H. Robertson, J.P. Cowin, M.J. Ezell, and B.J. Finlayson-Pitts;  J. Phys. Chem. A; 110 (36) 10619-10627 (2006)

"Enhanced Photolysis in Aerosols:  Evidence for Important Surface Effects," P. Nissenson, C.J.H. Knox, B.J. Finlayson-Pitts, L.F. Phillips, and D. Dabdub; Phys. Chem. Chem. Phys., 8 4700-4710 (2006)

"UV Photodissociation Spectroscopy of Oxidized Undecylenic Acid Films," A.L. Gomez, J. Park, M.L. Walser, A. Lin, and S.A. Nizkorodov; J. Phys. Chem. A; 110 3584-3592 (2006)

"Quantification of ozone levels in indoor environments generated by ionization and ozonolysis air-purifiers," N. Britigan, A. Alshawa, S.A. Nizkorodov; JAWMA; 56 601-610 (2006)

"Ozonolysis and Photolysis of Alkene-Terminated Self-Assembled Monolayers on Quartz Nanoparticles: Implications for Photochemical Aging of Organic Aerosol Particles," J. Park, A.L. Gomez, M.L. Walser, A. Lin, S.A. Nizkorodov; Phys. Chem. Chem. Phys.; 8 2506-2512(2006)

"Photochemical Processes Induced by Vibrational Overtone Excitations: Dynamics: Simulations for cis-HONO, trans-HONO, HNO3 and HNO3-H₂O,"  Y. Miller, G.M. Chaban, B.J. Finlayson-Pitts, R.B. Gerber; J. Phys. Chem. A; 110 5342 (2006)

"Gas-Phase Molecular Halogen Formation from NaCl and NaBr Aerosols:  When are    Interface Reactions Important?" J. L. Thomas, A. Jimenez-Aranda, B. J. Finlayson-Pitts and D. Dabdub; J. Phys. Chem. A; 110 1859 (2006)

"Onsager heat of transport for water vapour at the surface of glycerol," R.A. James and L.F. Phillips; Chem. Phys. Lett.; 425 49-52 (2006)

"Pressure independence of the Onsager heat of transport for a gas-liquid interface at high pressures," R.A. James, C.J. Pursell, and L.F. Phillips; Chem. Phys. Lett.; 429 153-156 (2006)

"Onsager heat of transport for water vapour at the surface of water and ice: thermal accommodation coefficients for water vapour on a stainless-steel surface," C.J. Pursell and L.F. Phillips; Phys. Chem. Chem. Phys.; 8 4694-4699.(2006)

"Photochemical Processes Induced by Vibrational Overtone Excitations: Dynamics Simulations for cis-HONO, trans-HONO, HNO₃, and HON₃-H₂O," Y. Miller, G.M. Chaban, B.J. Finlayson-Pitts, R.B. Gerber; J. Phys, Chem A; 110 (16) 5342-5354 (2006)

"Specific Ion Effects at the Air/Water Interface," P. Jungwirth and D.J. Tobias; Chem. Rev.; 106 (4) 1259-1281 (2006)

"Dynamics of Vibrational Overtone Excitations of H₂SO₄, H₂SO₄-H₂O: Hydrogen-Hopping and Photodissociation Processes," Y. Miller and R.B. Gerber; J. Am. Chem. Soc.; 128 9594 (2006)

Published in 2005

“Structure and Vibrational Spectroscopy of Salt Water/Air Interfaces: Predictions from Classical Molecular Dynamics Simulations,” E.C. Brown, M. Mucha, P. Jungwirth, and D.J. Tobias; J. Phys. Chem. B; 109 7934-7940 (2005)

“First Principles Calculations of Anharmonic Vibrational Spectroscopy of Large Molecules,” R.B. Gerber, G.M. Chaban, B. Brauer, and Y. Miller, in the book Theory and Applications of Computational Chemistry: The First 40 Years, edited by C.E. Dykstra, G. Frenking, K.S. Kim, and G.E. Scuseria; Elsevier, Holland (2005)

“Electron Spectroscopy of Aqueous Solution Interfaces Reveals Surface Enhancement of Halides:  Implications for Atmospheric Chemistry,” S. Ghosal, J.C. Hemminger, H. Bluhm, B.S. Mun, E. Hebenstreit, G. Ketteler, F. Ogletree, F. Requejo, and M. Salmeron; Science; 307 563-566 (2005)

“Unified Molecular Picture of the Surfaces of Aqueous Acid, Base, and Salt Solutions,” M. Mucha, T. Frigato, L.M. Levering, H.C. Allen, D.J. Tobias, L.X. Dang, and P. Jungwirth; J. Phys, Chem. B; 109 7617-7623 (2005)

“Theoretical Study of Anharmonic Vibrational Spectra of HNO₃, HNO₃-H₂O, HNO₄: Fundamental, Overtone and Combination Excitations,” Y. Miller, G.M. Chaban, and R.B. Gerber; Chem. Phys.; 313 213-224 (2005)

“Molecular Dynamics Simulations of Atmospheric Oxidants at the Air/Water Interface: Solvation and Accommodation of OH and O₃,” J. Vieceli, M. Roeselova, N. Potter, L.X. Dang, B.C. Garrett, and D.J. Tobias; J. Phys. Chem. B; 109 15876-15892 (2005)

"Ab Initio Vibrational Calculations for H₂SO₄ and H₂SO₄-H₂O: Spec-troscopy and the Nature of the Anharmonic Couplings," Y. Miller, G.M. Chaban, and R.B. Gerber; J. Phys. Chem A; 109 6565-6574 (2005)

“Air-Liquid Interfaces of Aqueous Solutions Containing Ammonium and Sulfate: Spectroscopic and Molecular Dynamics Studies,” S. Gopalakrishnan, P. Jungwirth, D.J. Tobias, and H.C. Allen; J. Phys. Chem. B; 109 8861-8872 (2005)

“Onsager heat of transport for water vapour at the surface of sulfuric acid,” R.A. James and L.F. Phillips; Chem. Phys. Lett.; 407 358-361 (2005)

“Interior and Interfacial Aqueous Solvation of Benzene Dicarboxylate Dianions and Their Methylated Analogues: A Combined Molecular Dynamics and Photoelectron Spectroscopy Study,” B. Minofar, L. Vrbka, M. Mucha, P. Jungwirth, X. Yang, X.-B. Wang, Y.-J. Fu, and L.-S. Wang; J. Phys. Chem. A; 109 5042-5049 (2005)

“A capillary-wave model for evaporation of a liquid,” L.F. Phillips; Chem. Phys. Lett.; 407 249-253 (2005)

“Electron Binding Energies of Aqueous Alkali and Halide Ions: EUV Photoelectron Spectroscopy of Liquid Solutions and Combined ab initio and Molecular Dynamics Calculations,” B. Winter, R. Weber, I.V. Hertel, M. Faubel, P. Jungwirth, E.C. Brown, and S.E. Bradforth; JACS; 127 7203-7214 (2005)

"Enhanced Concentration of Polarizable Anions at the Liquid Water Surface: SHG Spectroscopy and MD Simulations of Sodium Thiocyanide," P.B. Petersen, R.J. Saykally, M. Mucha, and P. Jungwirth; J. Phys. Chem. B; 109 10915-10921 (2005)

"Propensity of heavier halides for the water/vapor interface revisited using the Amoeba force field," L. Tuma, D. Jenicek, and P. Jungwirth; Chem. Phys. Lett; 411 70-74 (2005)

"A possible new molecular mechanism of thundercloud electrification," P. Jungwirth, D. Rosenfeld, and V. Buch; Atmospheric Research; 76 190-205 (2005)

“In-Situ Study of Water Induced Segregation of Bromide in Bromide-Doped Sodium Chloride by Scanning Polarization Force Microscopy,” S. Ghosal, A. Verdaguer, J.C. Hemminger, and M. Salmeron; J. Phys. Chem B; 109 4744 (2005)

"Unusual aggregates from the oxidation of alkene self-assembled monolayers: a previously unrecognized mechanism for SAM ozononolysys?" T.M. McIntire, A.S. Lea, D.J. Gaspar, N. Jaitly, Y. Dubowski, Q. Li, and B.J. Finlayson-Pitts; Phys Chem. Chem. Phys.; 7  3605-3609 (2005)

“Soft X-ray Microscopy and Spectroscopy at the Molecular Environmental Science Beamline at the Advanced Light Source,” H. Bluhm, K. Andersson, T. Araki, K. Benzeraras, G.E. Brown, J.J. Dynes, S. Ghosal, M.K. Gilles, H.-Ch. Hansen, J.C. Hemminger, A.P. Hitchcock, G. Ketteler, A.L.D. Kilcoyne, E. Kneedler, J.R. Lawrence, G.G. Leppard, J. Majzlam, B.S. Mun, S.C.B. Myneni, A. Nilsson, H. Ogasawara, D.F. Ogletree, K. Pecher, M. Salmeron, D.K. Shuh, B. Tonner, T. Tyliszczak, T. Warwick, and T.H. Yoon;  Journal of Electron Spectroscopy and Related Phenomena, 150 (2-3) 86-104 (2005)

Published in 2004

“Sodium Nitrate Particles: Physical and Chemical Properties during Hydration and Dehydration, and Implications for Aged Sea Salt Aerosols,” R.C. Hoffman, A. Laskin, and B.J. Finlayson-Pitts; J.  Aerosol. Sci.; Volume 35, Issue 7 869-887 (2004)

“Onsager heat of transport measured at the n‑heptanol liquid-vapor interface,” C.T. Mills, D.L. Bones, P. Casavecchia, and L.F. Phillips; J. Phys. Chem. B; 108 2681-2685 (2004)

“The Nature of Water on Surfaces of Laboratory Systems and Implications for Heterogeneous Chemistry in the Troposphere,” A.L. Sumner, E.J. Menke, Y. Dubowski, J.T. Newberg, R.M. Penner, J.C. Hemminger, L.M. Wingen, T. Brauers, and B.J. Finlayson-Pitts; Phys. Chem. Chem. Phys.; 6 604 (2004)

“Accommodation Coefficients for Water Vapor at the Air-Water Interface,” J.S. Vieceli, M. Roeselova, and D.J. Tobias; Chem. Phys. Lett.; 393 Issues 1-3, 21 249-255 (2004)

“Uptake and Collision Dynamics of Gas Phase Ozone at Unsaturated Organic Surfaces,” J.S. Vieceli, O.L. Ma, and D.J. Tobias; J. Phys. Chem. A; 108 (27) 5806-5814 (2004)

“Propensity of Soft Ions for the Air/Water Interface,” L. Vrbka, M. Mucha, B. Minofar, P. Jungwirth, E.C. Brown, and D.J. Tobias; Current Opinions in Colloid and Interface Science; Volume 9, Issues 1-2  67-73 (2004)

“Molecular Structure of Surface Active Salt Solutions: Photoelectron spectroscopy and molecular dynamics simulations of aqueous tetrabutyl-ammonium iodide,” B. Winter, R. Weber, P.M. Schmidt, I.V. Hertel, M. Faubel, L. Vrbka, and P. Jungwirth; J. Phys. Chem. B; 108 (38) 14558-14564 (2004)

“Solvent-mediated folding of a doubly charged anion,” X. Yang, Y.J. Fu, X.B. Wang, P. Slavicek, M. Mucha, P. Jungwirth, and L.S. Wang; JACS; 126 (3) 876-883 (2004)

"UV Spectroscopy of large water clusters: Model and calculations for (H₂O)n,n=8,11,20,40,50,” Y. Miller, E. Fredj, J.N. Harvey, and R.B. Gerber; J. Phys. Chem. A; 108 4405-4411 (2004)

"Formation of Molecular Bromine from the Reaction of Ozone with Deliquesced NaBr  Aerosol: Evidence for Interface Chemistry," S.W. Hunt, M. Roeselová, W. Wang, L.M. Wingen, E.M. Knipping, D.J. Tobias, D. Dabdub, and B.J. Finlayson-Pitts; J. Phys. Chem. A; 108 11559 (2004)
           
"The Interaction of Gas-Phase Ozone at 296 K with Unsaturated SAMs:  A New Look at an Old System," Y. Dubowski, J. Vieceli, D.J. Tobias, A. Gomez, A. Lin, S.A. Nizkorodov, T. McIntire,  and B.J. Finlayson-Pitts; J. Phys. Chem. A; 108 10473 (2004)
           
"Adsorption of Atmospherically Relevant Gases at the Air/Water Interface: Free Energy Profiles of Aqueous Solvation of N₂, O₂, O₃, OH,  H₂O, HO₂ and H₂O₂," R. Vacha, P. Slaviek, M. Mucha, B.J. Finlayson-Pitts, and P. Jungwirth; J. Phys. Chem. A; 108 11573 (2004)

“Hydroxyl radical at the air-water interface,” M. Roeselová, J. Vieceli, L.X. Dang, B.C. Garrett, and D.J. Tobias; J. Am. Chem. Soc.; 126 16308-16309 (2004)

“TOF-SIMS Analysis of Sea Salt Particles: Imaging and Depth Profiling in the Discovery of an Unrecognized Mechanism for pH Buffering,” D.J. Gaspar, A. Laskin, W. Wang, S.W. Hunt, and B.J. Finlayson-Pitts; Appl. Surf. Sci.; 231/232 520 (2004)  

“Surfing the nanowaves: Progress in understanding the gas-liquid interface,” L.F. Phillips; Accts. Chem. Res.; 37: 1-7 (2004)

“The role of the air-sea temperature difference in air-sea exchange,” L.F. Phillips; Geophys. Res. Lett.; 31 L17301/1-4 (2004)

"Onsager heat of transport as a consequence of detailed balance at the gas-liquid interface," L.F. Phillips; Chem. Phys. Lett.; 396 350-352 (2004)

“Bulk vs. Interfacial Aqueous Solvation of Dicarboxylate Dianions,” B. Minofar, M. Mucha, P. Jungwirth, X. Yang, Y.-J. Fu, X.-B. Wang, and L.-S. Wang; JACS; 126 11691-11698 (2004)

“Counter-Ion Effects and Interfacial Properties of Aqueous Tetrabutyl Ammonium Halide Solutions,” L. Vrbka and P. Jungwirth; Australian J. of Chem.; 57 1211-1217 (2004)

“A geometrical explanation for the enhanced small-scale roughness of a liquid surface,” L.F. Phillips; J. Phys. Chem. B; 108 1986-1991 (2004)

Published in 2003

“The Tropospheric Chemistry of Sea Salt: A Molecular Level View of the Chemistry of NaCl and NaBr,” B.J. Finlayson-Pitts; Chem. Rev.; 103 4801 (2003)

“Polarizability and aqueous solvation of sulfate dianion,” P. Jungwirth, J. E. Curtis, and D.J. Tobias; Chem. Phys. Lett.; 367 704 (2003)

“Reactions at Interfaces as a Source of Sulfate Formation in Sea Salt Particles,” A. Laskin, D.J. Gaspar, W. Wang, S.W, Hunt, J.P. Cowin, S.D. Colson, and B.J. Finlayson-Pitts; Science; 301 340 (2003)

“Distillation of a cool liquid onto a warmer surface,” C.T. Mills and L.F. Phillips; Chem. Phys. Lett.; 372 615 (2003)

“The gas-liquid interface and the paradox of inverted temperature profiles in the two-surface problem,” C.T. Mills and L.F. Phillips; Chem. Phys. Lett.; 372 609 (2003)

“Salt crystallization from an evaporating aqueous solution by molecular dynamics simulations,” M. Mucha and P. Jungwirth; J. Phys. Chem. B; 107 (33) 8271-8274 (2003)

"A molecular-scale model for the coupling of heat and matter fluxes at a gas-liquid interface," L.F. Phillips; J. Phys. Chem. B; 107 9059-9062 (2003)

"Impact, trapping, and accommodation of hydroxyl radical and ozone at aqueous salt aerosol surfaces: A molecular dynamics study,” M. Roeselova, P. Jungwirth, D.J. Tobias, R.B. Gerber; J. Phys. Chem. B; 107 (46) 12690-12699 (2003)

“Polarizability of the nitrate anion and its solvation at the air/water interface,” P. Salvador, J.E. Curtis, D.J. Tobias, P. Jungwirth; Phys. Chem. Chem. Phys.; 5 (17) 3752-3757 (2003)