Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.114, No.4 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (54 articles)

1603 - 1609	Excited-State Intramolecular Proton Transfer of Naphthalene-Fused 2-(2'-Hydroxyaryl)benzazole Family Iijima T, Momotake A, Shinohara Y, Sato T, Nishimura Y, Arai T
1610 - 1615	Electron Energy Transfer Rate Coefficients of Carbon Dioxide Poparic GB, Ristic MM, Belic DS
1616 - 1620	Density Functional Study of CO Adsorbed on Mn-N (N=2-8) Clusters Tian FY, Shen J, Wang YX
1621 - 1632	Intramolecular Charge Transfer with Fluorazene and N-Phenylpyrrole Druzhinin SI, Kovalenko SA, Senyushkina TA, Demeter A, Zachariasse KA
1633 - 1638	Electron Attachment to Formamide Clusters in Helium Nanodroplets da Silva FF, Denifl S, Mark TD, Doltsinis NL, Ellis AM, Scheier P
1639 - 1649	Excited States of [3.3](4,4')Biphenylophane: The Role of Charge-Transfer Excitations in Dimers With pi-pi Interaction Pabst M, Kohn A
1650 - 1656	Cooperative Strengthening of an Intramolecular O-H center dot center dot center dot O Hydrogen Bond by a Weak C-H center dot center dot center dot O Counterpart: Matrix-Isolation Infrared Spectroscopy and Quantum Chemical Studies on 3-Methyl-1,2-cyclohexanedione Samanta AK, Pandey P, Bandyopadhyay B, Chakraborty T
1657 - 1664	Reactions of Iron Atoms with Benzene Parker SF
1665 - 1669	Kinetics of Glucose Mutarotation Assessed by an Equal-Amplitude Paired Polarized Heterodyne Polarimeter Lin CE, Yu CJ, Chen CL, Chou LD, Chou C
1670 - 1676	Reactive Sulfur Species: Kinetics and Mechanism of the Oxidation of Aryl Sulfinates with Hypochlorous Acid Ueki H, Chapman G, Ashby MT
1677 - 1683	Resonance Electron Capture by Serine Kocisek J, Papp P, Mach P, Vasil'ev YV, Deinzer ML, Matejcik S
1684 - 1687	D-2 Pi(u),C-2 Pi(u) <- X-2 Pi(g) Electronic Transitions of NCCN+ Rice CA, Rudnev V, Chakrabarty S, Maier JP
1688 - 1698	Investigations of Interhydrogen Bond Dynamical Coupling Effects in the Polarized IR Spectra of Acetanilide Crystals Flakus HT, Michta A
1699 - 1708	Dehydroindigo, the Forgotten Indigo and Its Contribution to the Color of Maya Blue Rondao R, de Melo JSS, Bonifacio VDB, Melo MJ
1709 - 1721	State-Selective Electron Transfer in an Unsymmetric Acceptor-Zn(II)porphyrin-Acceptor Triad: Toward a Controlled Directionality of Electron Transfer from the Porphyrin S-2 and S-1 States as a Basis for a Molecular Switch Wallin S, Monnereau C, Blart E, Gankou JR, Odobel F, Hammarstrom L
1722 - 1733	Gas-Phase Chemistry in Inductively Coupled Plasmas for NO Removal from Mixed Gas Systems Morgan MM, Cuddy MF, Fisher ER
1734 - 1740	Comprehensive Study of the Hydration and Dehydration Reactions of Carbon Dioxide in Aqueous Solution Wang XG, Conway W, Burns R, McCann N, Maeder M
1741 - 1748	Competitive Electron Transfer and Enhanced Intersystem Crossing in Photoexcited Covalent TEMPO-Perylene-3,4:9,10-bis(dicarboximide) Dyads: Unusual Spin Polarization Resulting from the Radical-Triplet Interaction Colvin MT, Giacobbe EM, Cohen B, Miura T, Scott AM, Wasielewski MR
1749 - 1755	Reactions of the CN Radical with Benzene and Toluene: Product Detection and Low-Temperature Kinetics Trevitt AJ, Goulay F, Taatjes CA, Osborn DL, Leone SR
1756 - 1765	Photoelectron Spectroscopy of C60Fn- and C60Fm2- (n=17, 33, 35, 43, 45, 47; m=34, 46) in the Gas Phase and the Generation and Characterization of C-1-C60F47- and D-2-C60F44 in Solution Wang XB, Chi CX, Zhou MF, Kuvychko IV, Seppelt K, Popov AA, Strauss SH, Boltalina OV, Wang LS
1766 - 1775	Solvated Electron Extinction Coefficient and Oscillator Strength in High Temperature Water Hare PM, Price EA, Stanisky CM, Janik I, Bartels DM
1776 - 1782	Melting Behavior and Ionic Conductivity in Hydrophobic Ionic Liquids Kunze M, Montanino M, Appetecchi GB, Jeong S, Schonhoff M, Winter M, Passerini S
1783 - 1789	Low-Energy Reaction Rate Constants for the Ni+-Assisted Decomposition of Acetaldehyde: Observation of C-H and C-C Activation Dee SJ, Castleberry VA, Villarroel OJ, Laboren IE, Bellert DJ
1790 - 1796	Development of a Mechanism for Nitrate Photochemistry in Snow Bock J, Jacobi HW
1797 - 1805	Uranyl Adsorption and Speciation at the Fused Silica/Water Interface Studied by Resonantly Enhanced Second Harmonic Generation and the chi((3)) Method Malin JN, Franz MG
1806 - 1815	Measurements of the Equilibrium Size of Supersaturated Aqueous Sodium Chloride Droplets at Low Relative Humidity Using Aerosol Optical Tweezers and an Electrodynamic Balance Hargreaves G, Kwamena NOA, Zhang YH, Butler JR, Rushworth S, Clegg SL, Reid JP
1816 - 1825	Study of Pentafluoroethane and its Thermal Decomposition Using UV Photoelectron Spectroscopy and Ab Initio Molecular Orbital Calculations Copeland G, Lee EPF, Dyke JM, Chow WK, Mok DKW, Chau FT
1826 - 1834	Hydrolytic Deamination of 5,6-Dihydrocytosine in a Protic Medium: A Theoretical Study Labet V, Morell C, Douki T, Cadet J, Eriksson LA, Grand A
1835 - 1842	Density Functional Investigation of Structure and Stability of Ge-n and GenNi (n=1-20) Clusters: Validity of the Electron Counting Rule Bandyopadhyay D, Sen P
1843 - 1851	A DFT and ab Initio Benchmarking Study of Metal-Alkane Interactions and the Activation of Carbon-Hydrogen Bonds Flener-Lovitt C, Woon DE, Dunning TH, Girolami GS
1852 - 1859	Cyclic beta-Helical/beta-Hairpin D,L-alpha-Peptide: Study of Its Folding Properties and Structure Refinement Using Molecular Dynamics Meier K, van Gunsteren WF
1860 - 1867	One-Electron Oxidation of Individual DNA Bases and DNA Base Stacks Close DM
1868 - 1878	Density Functional Theory and Isodesmic Reaction Based Prediction of Four Stepwise Protonation Constants, as log K-H((n)), for Nitrilotriacetic Acid. The Importance of a Kind and Protonated Form of a Reference Molecule Used Govender KK, Cukrowski I
1879 - 1886	Thermal Stability of Precursors for Atomic Layer Deposition of TiO2, ZrO2, and HfO2: An Ab Initio Study of alpha-Hydrogen Abstraction in Bis-cyclopentadienyl Dimethyl Complexes Zydor A, Elliott SD
1887 - 1896	Quantum Chemical Modeling of Methanol Oxidation Mechanisms by Methanol Dehydrogenase Enzyme: Effect of Substitution of Calcium by Barium in the Active Site Idupulapati NB, Mainardi DS
1897 - 1905	On the SmCo Dimer: A Detailed Density Functional Theory Analysis Oymak H, Erkoc S
1906 - 1916	Phenomenological Description of a Three-Center Insertion Reaction: An Information-Theoretic Study Esquivel RO, Flores-Gallegos N, Dehesa JS, Angulo JC, Antolin J, Lopez-Rosa S, Sen KD
1917 - 1925	Influence of Explicit Hydration Waters in Calculating the Hydrolysis Constants for Geochemically Relevant Metals Wander MCF, Rustad JR, Casey WH
1926 - 1930	Substituent Effects in Ion-pi Interactions: Fine-Tuning via the Ethynyl Group Lucas X, Frontera A, Quinonero D, Deya PM
1931 - 1938	Structures and Spectroscopic Properties of Fluoroboron-Subtriazaporphyrin Derivatives: Density Functional Theory Approach on the Benzo-Fusing Effect Qi DD, Zhang YX, Zhang LJ, Jiang JZ
1939 - 1943	Structure and Energetics of C60O: A Theoretical Study Sohn WY, Kim TW, Lee JS
1944 - 1952	van der Waals Interactions in Molecular Assemblies from First-Principles Calculations Li Y, Lu DL, Nguyen HV, Galli G
1953 - 1956	Near Degeneracy Effects on the Low-Lying Spectrum of the Iron Atom Buendia E, Galvez FJ, Maldonado P, Sarsa A
1957 - 1963	Performance of Relativistic Effective Core Potentials in DFT Calculations on Actinide Compounds Odoh SO, Schreckenbach G
1964 - 1972	Tetratungsten Oxide Clusters W4On-/0 (n=10-13): Structural Evolution and Chemical Bonding Wang B, Chen WJ, Zhao BC, Zhang YF, Huang X
1973 - 1979	Theoretical Screening of -NH2-, -OH-, -CH3-, -F-, and -SH-Substituted Porphyrins As Sensitizer Candidates for Dye-Sensitized Solar Cells Ma RM, Guo P, Yang LL, Guo LS, Zhang XX, Nazeeruddin MK, Gratzel M
1980 - 1984	Nonadiabatic Histidine Dissociation of Hexacoordinate Heme in Neuroglobin Protein Zhang F, Ai YJ, Luo Y, Fang WH
1985 - 1995	C-13 Chemical Shift Tensors in Hypoxanthine and 6-Mercaptopurine: Effects of Substitution, Tautomerism, and Intermolecular Interactions Malinakova K, Novosadova L, Lahtinen M, Kolehmainen E, Brus J, Marek R
1996 - 2000	Reduction of Hydrogen Peroxide by Glutathione Peroxidase Mimics: Reaction Mechanism and Energetics Heverly-Coulson GS, Boyd RJ
2001 - 2009	Zooming into pi-Stacked Manifolds of Nucleobases: Ionized States of Dimethylated Uracil Dimers Zadorozhnaya AA, Krylov AI
2010 - 2021	Assignment of the 6,6'-Dioxo-3,3'-biverdazyl Ground State by Using Broken Symmetry and Spectroscopy Oriented Configuration Interaction Techniques Mattar SM, Dokainish HM
2022 - 2027	Photoinduced Antiferromagnetic to Ferromagnetic Crossover in Organic Systems Shil S, Misra A
2028 - 2037	Analysis of the Magnetic Coupling in M-3(dpa)(4)Cl-2 Systems (M = Ni, Pd, Cu, Ag) by Ab Initio Calculations Tabookht Z, Lopez X, de Graaf C
2038 - 2044	Noncovalent Interactions of a Benzo[a]pyrene Diol Epoxide with DNA Base Pairs: Insight into the Formation of Adducts of (+)-BaP DE-2 with DNA Hargis JC, Schaefer HF, Houk KN, Wheeler SE