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520 Newest Publications in journal of physical chemistry a

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Guided Ion Beam Studies of the Collision-Induced Dissociation of CuOH+(H2O)n (n = 1–4): Comprehensive Thermodynamic Data for Copper Ion Hydration

24-10-2014 | Andrew F. Sweeney; P. B. Armentrout, Journal of Physical Chemistry A, 2014

Threshold collision-induced dissociation (TCID) using a guided ion beam tandem mass spectrometer is performed on CuOH+(H2O)n where n = 1–4. The primary dissociation pathway for the n = 2–4 reactants consists of loss of a single water molecule followed by the sequential loss of additional water ...


Role of Proton Hopping in Surface Charge Transport on Tin Dioxide As Revealed by the Thermal Dependence of Conductance

21-10-2014 | Robert B. Wexler; Karl Sohlberg, Journal of Physical Chemistry A, 2014

The presence of water on an oxide surface can dramatically alter its electrical properties with important consequences for electrical measurements by scanning probe microscopy, and for the use of semiconducting oxides in sensing applications. Here, the thermal dependence of the conductance of tin ...


CexOy– (x = 2–3) + D2O Reactions: Stoichiometric Cluster Formation from Deuteroxide Decomposition and Anti-Arrhenius Behavior

21-10-2014 | Jeremy A. Felton; Manisha Ray; Sarah E. Waller; Jared O. Kafader; Caroline Chick Jarrold, Journal of Physical Chemistry A, 2014

Reactions between small cerium oxide cluster anions and deuterated water were monitored as a function of both water concentration and temperature in order to determine the temperature dependence of the rate constants. Sequential oxidation reactions of the CexOy– (x = 2, 3) suboxide cluster anions ...


Calculations of pKa’s and Redox Potentials of Nucleobases with Explicit Waters and Polarizable Continuum Solvation

20-10-2014 | Bishnu Thapa; H. Bernhard Schlegel, Journal of Physical Chemistry A, 2014

The SMD implicit solvation model augmented with one and four explicit water molecules was used to calculate pKa’s and redox potentials of N-methyl-substituted nucleic acid bases guanine, adenine, cytosine, thymine, and uracil. Calculations were carried out with the B3LYP/6-31+G(d,p) level of ...


Cold-Surface Photochemistry of Selected Organic Nitrates

14-10-2014 | Daniel O’Sullivan; Ryan P. McLaughlin; Kevin C. Clemitshaw; John R. Sodeau, Journal of Physical Chemistry A, 2014

Reflection–absorption infrared (RAIR) spectroscopy has been used to explore the low temperature condensed-phase photochemistry of atmospherically relevant organic nitrates for the first time. Three alkyl nitrates, methyl, isopropyl, and isobutyl nitrate together with a peroxyacyl nitrate, ...


Thermodynamics of Water Condensation on a Primary Marine Aerosol Coated by Surfactant Organic Molecules

09-10-2014 | Yuri S. Djikaev; Eli Ruckenstein, Journal of Physical Chemistry A, 2014

A large subset of primary marine aerosols can be initially (immediately upon formation) treated using an “inverted micelle” model. We study the thermodynamics of heterogeneous water condensation on such a marine aerosol. Its hydrophobic organic coating can be processed by chemical reactions with ...


Role of Tunable Acid Catalysis in Decomposition of α-Hydroxyalkyl Hydroperoxides and Mechanistic Implications for Tropospheric Chemistry

02-10-2014 | Manoj Kumar; Daryle H. Busch; Bala Subramaniam; Ward H. Thompson, Journal of Physical Chemistry A, 2014

Electronic structure calculations have been used to investigate possible gas-phase decomposition pathways of α-hydroxyalkyl hydroperoxides (HHPs), an important source of tropospheric hydrogen peroxide and carbonyl compounds. The uncatalyzed as well as water- and acid-catalyzed decomposition of ...


Aqueous Solvation of Hg(OH)2: Energetic and Dynamical Density Functional Theory Studies of the Hg(OH)2–(H2O)n (n = 1–24) Structures

10-09-2013 | J. I. Amaro-Estrada; L. Maron; A. Ramírez-Solís, Journal of Physical Chemistry A, 2013

A systematic study of the hydration of Hg(OH)2 by the stepwise solvation approach is reported. The optimized structures, solvation energies, and incremental free energies of 1–24 water molecules interacting with the solute have been computed at the B3PW91 level using 6-31G(d,p) basis sets for the ...


Dehydration Rate Measurements for tertiary-Butanol in a Variable Pressure Flow Reactor

06-09-2013 | Joshua S. Heyne; Stephen Dooley; Frederick L. Dryer, Journal of Physical Chemistry A, 2013

Fundamentally, the dehydration reaction of tertiary-butanol is frequently used as an internal standard for relative rate studies of other decomposition reactions. We report here a study using radical trappers to isolate this path in tertiary-butanol pyrolysis experiments conducted in the ...


Density Functional Theory Study of the Complexation of the Uranyl Dication with Anionic Phosphate Ligands with and without Water Molecules

04-09-2013 | Virgil E. Jackson; Keith E. Gutowski; David A. Dixon, Journal of Physical Chemistry A, 2013

The structures, vibrational frequencies and energetics of anhydrous and hydrated complexes of UO22+ with the phosphate anions H2PO4–, HPO42–, and PO43– were predicted at the density functional theory (DFT) and MP2 molecular orbital theory levels as isolated gas phase species and in aqueous ...


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