Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.113, No.10 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (40 articles)

1871 - 1885	Tribute to Max Wolfsberg Dang LX, Hemminger JC, Rowland FS, Bigeleisen J
1886 - 1891	Theoretical Study of the Tautomerism, Structures, and Vibrational Frequencies of the Phosphaalkenes XP=C(CH3)(2) (X = H, F, Cl, Br, OH, Ar-F (Ar-F=2,6-(CF3)(2)C6H3)) Watts JD, Watts DJ, Huang MJ
1892 - 1897	Comparison Studies of the Human Heart and Bacillus stearothermophilus Lactate Dehydrogreanse by Transition Path Sampling Quaytman SL, Schwartz SD
1898 - 1904	Molecular Dynamics Studies of Cation Aggregation in the Room Temperature Ionic Liquid [C(10)mim][Br] in Aqueous Solution Bhargava BL, Klein ML
1905 - 1912	Anharmonic Vibrational Spectroscopy Calculations for Proton-Bound Amino Acid Dimers Adesokan AA, Gerber RB
1913 - 1921	Molecular Dynamics Simulations of Methane Hydrate Decomposition Myshakin EM, Jiang H, Warzinski RP, Jordan KD
1922 - 1933	Simulations of Infrared Spectra of Nanoconfined Liquids: Acetonitrile Confined in Nanoscale, Hydrophilic Silica Pores Morales CM, Thompson WH
1934 - 1945	Computational Modeling of Oxygen Isotope Effects on Metal-Mediated O-2 Activation at Varying Temperatures Smirnov VV, Lanci MP, Roth JP
1946 - 1953	On the Use of Plasmonic Nanoparticle Pairs As a Plasmon Ruler: The Dependence of the Near-Field Dipole Plasmon Coupling on Nanoparticle Size and Shape Tabor C, Murali R, Mahmoud M, El-Sayed MA
1954 - 1968	Physical Understanding through Variational Reasoning: Electron Sharing and Covalent Bonding Ruedenberg K, Schmidt MW
1969 - 1975	Ion-Specific Interactions between Halides and Basic Amino Acids in Water Heyda J, Hrobarik T, Jungwirth P
1976 - 1984	Quantum Chemical Calculations of the Cl- + CH3I -> CH3Cl + I- Potential Energy Surface Zhang JX, Lourderaj U, Addepalli SV, de Jong WA, Hase WL
1985 - 1994	Quantum Effects on Vibrational and Electronic Spectra of Hydrazine Studied by "On-the-Fly" ab Initio Ring Polymer Molecular Dynamics Kaczmarek A, Shiga M, Marx D
1995 - 1998	Calculations of V-V Transfer Rates in H-2 and Comparison with Experiment Kelley JD
1999 - 2003	Density Functional Theory and Time-Resolved Resonance Raman Investigation of the Photocyclization of 2-Pyridyl Phenyl Ketone in Acid Solution Guan XG, Du Y, Xue JD, Phillips DL
2004 - 2014	The Permeation of Methane Molecules through Silicalite-1 Surfaces Thompho S, Chanajaree R, Remsungnen T, Hannongbua S, Bopp PA, Fritzsche S
2015 - 2024	Surface Residence and Uptake of Methyl Chloride and Methyl Alcohol at the Air/Water Interface Studied by Vibrational Sum Frequency Spectroscopy and Molecular Dynamics Harper K, Minofar B, Sierra-Hernandez MR, Casillas-Ituarte NN, Roeselova M, Allen HC
2025 - 2035	An Enhanced Molecular Dynamics Study of HPPK-ATP Conformation Space Exploration and ATP Binding to HPPK Su L, Cukier RI
2036 - 2052	"Ersatz" and "Hybrid" NMR Spectral Estimates Using the Filter Diagonalization Method Ridge CD, Shaka AJ
2053 - 2059	Bond Angle Distributions of Carbon Dioxide in the Gas, Supercritical, and Solid Phases Anderson KE, Mielke SL, Siepmann JI, Truhlar DG
2060 - 2069	Experimental and Theoretical Characterization of Adsorbed Water on Self-Assembled Monolayers: Understanding the Interaction of Water with Atmospherically Relevant Surfaces Moussa SG, McIntire TM, Szori M, Roeselova M, Tobias DJ, Grimm RL, Hemminger JC, Finlayson-Pitts BJ
2070 - 2074	Bulk and Interfacial Aqueous Fluoride: An Investigation via First Principles Molecular Dynamics Ho MH, Klein ML, Kuo IFW
2075 - 2085	Self-Consistent Polarization Density Functional Theory: Application to Argon Maerzke KA, Murdachaew G, Mundy CJ, Schenter GK, Siepmann JI
2086 - 2091	Rotational Dynamics of Strongly Adsorbed Solute at the Water Surface Johnson ML, Rodriguez C, Benjamin I
2092 - 2102	Water-Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study Slipchenko LV, Gordon MS
2103 - 2108	Structure and Dynamics of Water Confined in Single-Wall Nanotubes Nanok T, Artrith N, Pantu P, Bopp PA, Limtrakul J
2109 - 2116	A Coupled Polarization-Matrix Inversion and Iteration Approach for Accelerating the Dipole Convergence in a Polarizable Potential Function Xie WS, Pu JZ, Gao JL
2117 - 2126	Analysis of Kinetic Isotope Effects for Proton-Coupled Electron Transfer Reactions Edwards SJ, Soudackov AV, Hammes-Schiffer S
2127 - 2135	Computational Studies of Structures and Dynamics of 1,3-Dimethylimidazolim Salt Liquids and their Interfaces Using Polarizable Potential Models Chang TM, Dang LX
2136 - 2143	Free Energy Barrier for Molecular Motions in Bistable [2]Rotaxane Molecular Electronic Devices Kim H, Goddard WA, Jang SS, Dichtel WR, Heath JR, Stoddart JF
2144 - 2151	Ab Initio Molecular Dynamics Studies of the Liquid-Vapor Interface of an HCl Solution Lee HS, Tuckerman ME
2152 - 2157	Density Functional Theory Study of the Reaction Mechanism for Competitive Carbon-Hydrogen and Carbon-Halogen Bond Activations Catalyzed by Transition Metal Complexes Yang XZ, Hall MB
2158 - 2164	AsH3 Ultraviolet Photochemistry Smith-Freeman LA, Schroeder WP, Wittig C
2165 - 2175	Efficient Calculation of Heats of Formation Ohlinger WS, Klunzinger PE, Deppmeier BJ, Hehre WJ
2176 - 2182	QM/MM Study of Thymidylate Synthase: Enzymatic Motions and the Temperature Dependence of the Rate Limiting Step Kanaan N, Marti S, Moliner V, Kohen A
2183 - 2192	Charge Transfer in Partition Theory Cohen MH, Wasserman A, Car R, Burke K
2193 - 2206	Isotope and Phase Effects on the Proton Tautomerism in Polycrystalline Porphycene Revealed by NMR del Amo JML, Langer U, Torres V, Pietrzak M, Buntkowsky G, Vieth HM, Shibl MF, Kuhn O, Broring M, Limbach HH
2207 - 2211	Small-Angle Neutron Scattering and Volumetric Studies of Dilute Solutions of N,N'-Dimethylpropyleneurea in Heavy Water Szekely NK, Jancso G
2212 - 2217	Kinetic Isotope Effects in Oxygen in the Laboratory Dehydration of Magnesian Minerals Clayton RN, Mayeda TK
2218 - 2231	High-Resolution Near Infrared Spectroscopy and Vibrational Dynamics of Dideuteromethane (CH2D2) Ulenikov ON, Bekhtereva ES, Albert S, Bauerecker S, Hollenstein H, Quack A