Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.112, No.46 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (51 articles)

11509 - 11513	Density Functional Study of Methyl Radical Association Kinetics Zheng JJ, Zhang SX, Truhlar DG
11514 - 11518	Monitoring Reaction Intermediates in the FeCl3-Catalyzed Michael Reaction by Nuclear Inelastic Scattering Asthalter T, Rajagopalan S, Kauf T, Rabe V, Christoffers J
11519 - 11522	Estimation of Dissociation Energy in Donor-Acceptor Complex AuCl center dot PPh3 via Topological Analysis of the Experimental Electron Density Distribution Function Borissova AO, Korlyukov AA, Antipin MY, Lyssenko KA
11523 - 11534	Molecular Reorientation of Liquid Water Studied with Femtosecond Midinfrared Spectroscopy Bakker HJ, Rezus YLA, Timmer RLA
11535 - 11542	Solvation Dynamics of Coumarin 153 in Alcohols Confined in Silica Nanochannels Kamijo T, Yamaguchi A, Suzuki S, Teramae N, Itoh T, Ikeda T
11543 - 11546	Atomic Alignment Effect on the Branching to ArCl* and CCl2* Formation in the Reaction of Oriented Ar(P-3(2),M-J=2) + CCl4 Yasuda K, Ohoyama H, Kasai T
11547 - 11558	Luminescence Quenching by Reversible Ionization or Exciplex Formation/Dissociation Ivanov AI, Burshtein AI
11559 - 11565	Size-Restricted Proton Transfer within Toluene-Methanol Cluster Ions Chiang CT, Shores KS, Freindorf M, Furlani T, DeLeon RL, Garvey JF
11566 - 11574	Photoelectron Spectroscopic and Theoretical Study of Aromatics-Pb-m Anionic Complexes (Aromatics = C6H5, C5H4N, C4H3O, and C4H4N; m=1-4): A Comparative Study Sun Z, Sun ST, Liu HT, Zhu QH, Gao Z, Tang ZC
11575 - 11581	Ab Initio Molecular Dynamics Study on the Electron Capture Processes of Protonated Methane (CH5+) Tachikawa H, Orr-Ewing AJ
11582 - 11589	Reaction of the 4-Biphenylnitrenium Ion with 4-Biphenyl Azide to Produce a 4,4'-Azobisbiphenyl Stable Product: A Time-Resolved Resonance Raman and Density Functional Theory Study Xue JD, Du Y, Guan XG, Guo Z, Phillips DL
11590 - 11597	Unimolecular Dissociation Reactions of Methyl Benzoate Radical Cation Huang YQ, Peterman S, Tichy SE, North SW, Russell DH
11598 - 11610	Theoretical Kinetic Study of Thermal Unimolecular Decomposition of Cyclic Alkyl Radicals Sirjean B, Glaude PA, Ruiz-Lopez MF, Fournet R
11611 - 11618	Photophysical and Electrochemical Properties of meso-Substituted Thien-2-yl Zn(II) Porphyrins Rochford J, Botchway S, McGarvey JJ, Rooney AD, Pryce MT
11619 - 11626	Photoreaction of Thioxanthone with Indolic and Phenolic Derivatives of Biological Relevance: Magnetic Field Effect Study Das D, Nath DN
11627 - 11640	Photophysical and Theoretical Investigations on Fullerene/Phthalocyanine Supramolecular Complexes Ray A, Goswami D, Chattopadhyay S, Bhattacharya S
11641 - 11648	Matrix Isolation FTIR Spectroscopic and Theoretical Study of 3,3-Dichloro-1,1,1-Trifluoropropane (HCFC-243) Lucena JR, Sharma A, Reva ID, Araujo RMCU, Ventura E, do Monte SA, Braga CF, Ramos MN, Fausto R
11649 - 11655	I(+1) Transfer from Diiodomalonic Acid to Malonic Acid and a Complete Inhibition of the CO and CO2 Evolution in the Briggs-Rauscher Reaction by Resorcinol Onel L, Bourceanu G, Wittmann M, Noszticzius Z, Szabos G
11656 - 11660	Transferable Specific Scaling Factors for Interpretation of Infrared Spectra of Biomolecules from Density Functional Theory Bouteiller Y, Gillet JC, Gregoire G, Schermann JP
11661 - 11676	Infrared Optical Constants of Highly Diluted Sulfuric Acid Solution Droplets at Cirrus Temperatures Wagner R, Benz S, Bunz H, Moehler O, Saathoff H, Schnaiter M, Leisner T, Ebert V
11677 - 11687	Thermodynamics of Heterogeneous Crystal Nucleation in Contact and Immersion Modes Djilkaev YS, Ruckenstein E
11688 - 11698	Heterogeneous Ozone Oxidation Reactions of 1-Pentene, Cyclopentene, Cyclohexene, and a Menthenol Derivative Studied by Sum Frequency Generation Stokes GY, Buchbinder AM, Gibbs-Davis JM, Scheidt KA, Geiger FM
11699 - 11703	Clustering of Nonpolar Organic Compounds in Lipid Media: Evidence and Implications Wild E, Cabrerizo A, Dachs J, Jonesj KC
11704 - 11713	Phase Diagrams and Water Activities of Aqueous Dicarboxylic Acid Systems of Atmospheric Importance Beyer KD, Friesen K, Bothe JR, Palet B
11714 - 11723	Complexation of Phenols and Thiophenol by Phosphine Oxides and Phosphates. Extraction, Isothermal Titration Calorimetry, and ab Initio Calculations Cuypers R, Burghoff B, Marcelis ATM, Sudholter EJR, de Haan AB, Zuilhof H
11724 - 11730	Structure and Relative Stability of Drum-like C4nN2n (n=3-8) Cages and Their Hydrogenated Products C4nH4nN2n (n=3-8) Cages Shi LW, Chen B, Zhou JH, Zhang T, Kang Q, Chen MB
11731 - 11743	The Nature of the Interactions between Pt-4 Cluster and the Adsorbates H-center dot, (OH)-O-center dot, and H2O Parreira RLT, Caramori GF, Galembeck SE, Huguenin F
11744 - 11755	Structural Properties of L-X-L-Met-L-Ala Phosphonate Tripeptides: A Combined FT-IR, FT-RS, and SERS Spectroscopy Studies and DFT Calculations Podstawka E, Kafarski P, Proniewicz LM
11756 - 11768	Acido-Base Behavior of Hydroxamic Acids: Experimental and Ab Initio Studies on Hydroxyureas Vrcek IV, Kos I, Weitner T, Birus M
11769 - 11776	A New Yardstick for Benzenoid Polycyclic Aromatic Hydrocarbons Pompe M, Randic M, Balaban AT
11777 - 11783	Study of Potassium O,O'-Dibutyldithiophosphate Combining DFT, P-31 CP/MAS NMR and Infrared Spectroscopy Hellstrom P, Larsson AC, Fredriksson A, Holmgren A, Oberg S
11784 - 11800	A Computational Study of Tetrafluoro-[2.2]Cyclophanes Caramori GF, Galembeck SE
11801 - 11807	Reaction Electronic Flux: A New Concept To Get Insights into Reaction Mechanisms. Study of Model Symmetric Nucleophilic Substitutions Echegaray E, Toro-Labbe A
11808 - 11816	Covalent Bond Fragmentation Suitable To Describe Solids in the Fragment Molecular Orbital Method Fedorov DG, Jensen JH, Deka RC, Kitaura K
11817 - 11823	Excess Electrons Bound to Small Ammonia Clusters Sommerfeld T
11824 - 11832	Binding of CO, NO, and O-2 to Heme by Density Functional and Multireference ab Initio Calculations Radon M, Pierloot K
11833 - 11841	A Coupled Molecular Dynamics and XANES Data Analysis Investigation of Aqueous Cadmium(II) D'Angelo P, Migliorati V, Mancini G, Chillemi G
11842 - 11853	Theoretical Modeling of the Doping Process in Polypyrrole by Calculating UV/Vis Absorption Spectra of Neutral and Charged Oligomers Okur S, Salzner U
11854 - 11860	Spectroscopic and Structural Signature of the CH-O Hydrogen Bond Scheiner S, Kar T
11861 - 11872	First- and Second-Order Polarizabilities of Simple Merocyanines. An Experimental and Theoretical Reassessment of the Two-Level Model Momicchioli F, Ponterini G, Vanossi D
11873 - 11884	Breaking Bonds of Open-Shell Species with the Restricted Open-Shell Size Extensive Left Eigenstate Completely Renormalized Coupled-Cluster Method Ge YB, Gordon MS, Piecuch P, Wfoch M, Gour JR
11885 - 11894	Combined Crystallographic and Solution Molecular Dynamics Study of Allosteric Effects in Ester and Ketone p-tert-Butylcalix[4]arene Derivatives and Their Complexes with Acetonitrile, Cd(II), and Pb(II) de Araujo AS, Piro OE, Castellano EE, de Namor AFD
11895 - 11902	Application of Double Ionization State-Specific Equation of Motion Coupled Cluster Method to Organic Diradicals Demel O, Shamasundar KR, Kong L, Nooijen M
11903 - 11913	The Important Role of Lone-Pairs in Force Field (MM4) Calculations on Hydrogen Bonding in Alcohols Lii JH, Allinger NL
11914 - 11920	Predicting Solid-State Heats of Formation of Newly Synthesized Polynitrogen Materials by Using Quantum Mechanical Calculations Abou-Rachid H, Song Y, Hu A, Dudiy S, Zybin SV, Goddar WA
11921 - 11930	OH Formation from O and H Atoms Physisorbed on a Graphitic Surface through the Langmuir-Hinshelwood Mechanism: A Quasi-Classical Approach Bergeron H, Rougeau N, Sidis V, Sizun M, Teillet-Billy D, Aguillon F
11931 - 11941	Mixed Quantum-Classical Reaction Path Dynamics of C2H5F -> C2H4 + HF Stopera CJ, Bladow LL, Thweatt WD, Page M
11942 - 11950	Analytic Calculations of Vibrational Hyperpolarizabilities in the Atomic Orbital Basis Thorvaldsen AJ, Ruud K, Jaszunski M
11951 - 11955	C-60 Buckminsterfullerene High Yields Unraveled Curl RF, Lee MK, Scuseria GE
11956 - 11959	Analysis of the Electronic Origin of the (1)J(CH) Spin-Spin Coupling Trend in 1-X-Cyclopropanes: Experimental and DFT Study Neto AC, dos Santos FP, Contreras RH, Rittner R, Tormena CF
11960 - 11964	Environment Effects on the CO Vibrational Shifts in Erbium Complexes: A Quantum Chemical Study Ottonelli M, Musso G, Dellepiane G