Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.115, No.5 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (50 articles)

549 - 555	Reaction-Induced Magnetic Transition in Mn-2 Dimers Wu MM, Wang QA, Sun QA, Jena PR
556 - 561	Initial Dynamics of The Norrish Type I Reaction in Acetone: Probing Wave Packet Motion Brogaard RY, Solling TI, Moller KB
562 - 568	Low-n Rydberg Transitions of Liquid Ketones Studied by Attenuated Total Reflection Far-Ultraviolet Spectroscopy Morisawa Y, Ikehata A, Higashi N, Ozaki Y
569 - 576	Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic M-2-doped Au-n (M = Ag, Cu; n=1-10) Clusters: Comparison with Pure Gold Clusters Zhao YR, Kuang XY, Zheng BB, Li YF, Wang SJ
577 - 585	Primary Photochemistry of Nitrated Aromatic Compounds: Excited-State Dynamics and NO Dissociation from 9-Nitroanthracene Plaza-Medina EF, Rodriguez-Cordoba W, Morales-Cueto R, Peon J
586 - 592	Combined Experimental and Computational Study of Intramolecular Charge Transfer In p-N,N-Dimethylamino-p'-cyano-diphenylacetylene Fujiwara T, Zgierski MZ, Lim EC
593 - 601	On the Formation of Resonantly Stabilized C5H3 Radicals-A Crossed Beam and Ab Initio Study of the Reaction of Ground State Carbon Atoms with Vinylacetylene Parker DSN, Zhang FT, Kim YS, Kaiser RI, Mebel AM
602 - 611	Unimolecular Decomposition of Ethyl Hydroperoxide: Ab Initio/Rice-Ramsperger-Kassel-Marcus Theoretical Prediction of Rate Constants Chen DN, Jin HF, Wang ZD, Zhang LD, Qi F
612 - 619	Nuclear Magnetic Resonance Parameters for Methane Molecule Trapped in Clathrate Hydrates Siuda P, Sadlej J
620 - 625	Spectral Signatures of Four-Coordinated Sites in Water Clusters: Infrared Spectroscopy of Phenol-(H2O)(n) (similar to 20 <= n <= similar to 50) Hamashima T, Mizuse K, Fujii A
626 - 630	Photoionization-Induced Water Migration in the Amide Group of trans-Acetanilide-(H2O)(1) in the Gas Phase Sakota K, Harada S, Shimazaki Y, Sekiya H
631 - 642	Role of Hydrogen Bonding in the Photophysical Properties of Isomeric Tetrapyridylporphyrins in Aprotic Solvent Kumar PH, Prashanthi S, Bangal PR
643 - 647	C-13 Chemical Shifts of Propane Molecules Encaged in Structure II Clathrate Hydrate Kida M, Hori A, Sakagami H, Takeya S, Kamata Y, Takahashi N, Ebinuma T, Narita H
648 - 654	One-Dimensional Exciton Diffusion in Perylene Bisimide Aggregates Marciniak H, Li XQ, Wurthner F, Lochbrunner S
655 - 663	Effects of Olefin Group and Its Position on the Kinetics for Intramolecular H-Shift and HO2 Elimination of Alkenyl Peroxy Radicals Zhang F, Dibble TS
664 - 670	Ultrafast Forward and Backward Electron Transfer Dynamics of Coumarin 337 in Hydrogen-Bonded Anilines As Studied with Femtosecond UV-Pump/IR-Probe Spectroscopy Ghosh HN, Verma S, Nibbering ETJ
671 - 677	Hydration Structure in Dilute Hydrofluoric Acid Joutsuka T, Ando K
678 - 684	Dynamics of Proton Transfer and Vibrational Relaxation in Dilute Hydrofluoric Acid Joutsuka T, Ando K
685 - 690	Rotational Spectrum of 1,1,1-Trifluoro-2-butanone Using Chirped-Pulse Fourier Transform Microwave Spectroscopy Evangelisti L, Sedo G, van Wijngaarden J
691 - 699	Temperature Behavior of the AlH3 Polymorph by in Situ Investigation Using High Resolution Raman Scattering Giannasi A, Colognesi D, Fichtner M, Rohm E, Ulivi L, Ziparo C, Zoppi M
700 - 708	Effect of pH on H2O2 Production in the Radiolysis of Water Roth O, LaVerne JA
709 - 717	Sequential Charge Separation in Two Axially Linked Phenothiazine-Aluminum(III) Porphyrin-Fullerene Triads Poddutoori PK, Sandanayaka ASD, Zarrabi N, Hasobe T, Ito O, van der Est A
718 - 725	Shedding Light into the Detailed Excited-State Relaxation Pathways and Reaction Mechanisms of Thionaphthol Isomers Riyad YM, Naumov S, Hermann R, Abel B
726 - 734	Understanding the Complex Dissociation Dynamics of Energy Selected Dichloroethylene Ions: Neutral Isomerization Energies and Heats of Formation by Imaging Photoelectron-Photoion Coincidence Bodi A, Stevens WR, Baer T
735 - 740	Kinetics and Solvent-Dependent Thermodynamics of Water Capture by a Fullerene-Based Hydrophobic Nanocavity Frunzi M, Baldwin AM, Shibata N, Iwamatsu SI, Lawler RG, Turro NJ
741 - 746	Delocalization of Positive Charge in pi-Stacked Multi-benzene Rings in Multilayered Cyclophanes Fujitsuka M, Tojo S, Shibahara M, Watanabe M, Shinmyozu T, Majima T
747 - 752	Crystal Structure Based Design of Signal Enhancement Schemes for Solid-State NMR of Insensitive Half-Integer Quadrupolar Nuclei O'Dell LA, Ratcliffe CI
753 - 761	Measurement of the Fourth O-H Overtone Absorption Cross Section in Acetic Acid Using Cavity Ring-Down Spectroscopy Begashaw I, Fiddler MN, Bililign S, Brown SS
762 - 773	Homogeneous Ice Nucleation From Aqueous Inorganic/Organic Particles Representative of Biomass Burning: Water Activity, Freezing Temperatures, Nucleation Rates Knopf DA, Rigg YJ
774 - 783	Measurements of Extinction by Aerosol Particles in the Near-Infrared Using Continuous Wave Cavity Ring-Down Spectroscopy Mellon D, King SJ, Kim J, Reid JP, Orr-Ewing AJ
784 - 794	Exploring a Reaction Mechanism for Acetato Ligand Replacement in Paddlewheel Tetrakisacetatodirhodium (II,II) Complex by Ammonia: Computational Density Functional Theory Study Futera Z, Koval T, Leszczynski J, Gu JD, Mitoraj M, Srebro M, Burda JV
795 - 804	Theoretical Prediction of Properties of Aliphatic Polynitrates Wang GX, Gong XD, Du HC, Liu Y, Xiao HM
805 - 814	Ab Initio Study of the F + CH3NHNH2 Reaction Mechanism Ding NN, Luo QO, Li QS
815 - 823	Ce and La Single- and Double-Substitutional Defects in Yttrium Aluminum Garnet: First-Principles Study Munoz-Garcia AB, Seijo L
824 - 833	Orbital Signatures as a Descriptor of Regioselectivity and Chemical Reactivity: The Role of the Frontier Orbitals on 1,3-Dipolar Cycloadditions La Porta FA, Ramalho TC, Santiago RT, Rocha MVJ, da Cunha EFF
834 - 840	Excited-State Intramolecular Proton Transfer in Hydroxyoxime-Based Chemical Sensors Kerkines ISK, Petsalakis ID, Theodorakopoulos G, Rebek J
841 - 851	Theoretical Study of Formamide Decomposition Pathways Vinh SN, Abbott HL, Dawley MM, Orlando TM, Leszczynski J, Minh TN
852 - 867	Atoms and Bonds in Molecules from Radial Densities Warburton PL, Poirier RA, Nippard D
868 - 879	Structure and Stability of (TiO2)(n), (SiO2)(n), and Mixed TimSin-mO2n [n=2-5, m=1 to (n-1)] Clusters Bandyopadhyay I, Aikens CM
880 - 883	Structure of Co-Doped Alq(3) Thin Films Investigated by Grazing Incidence X-ray Absorption Fine Structure and Fourier Transform Infrared Spectroscopy Lin LA, Pang ZY, Fang SJ, Wang FG, Song SM, Huang YY, Wei XJ, Yu HS, Han SH
884 - 890	RDX Geometries, Excited States, and Revised Energy Ordering of Conformers via MP2 and CCSD(T) Methodologies: Insights into Decomposition Mechanism Molt RW, Watson T, Lotrich VF, Bartlett RJ
891 - 898	S-Oxidation of Thiazolidinedione with Hydrogen Peroxide, Peroxynitrous Acid, and C4a-Hydroperoxyflavin: A Theoretical Study Taxak N, Parmar V, Patel DS, Kotasthane A, Bharatam PV
899 - 903	Electron Affinity of Al-13: A Correlated Electronic Structure Study Smith QA, Gordon MS
904 - 910	Approaching and Bond Breaking Energies in the C-H Activation and Their Application in Catalyst Design Hu XB, Li HR, Wu T
911 - 922	Structural, Electronic, and Theoretical Description of a Series of Cobalt Clathrochelate Complexes in the Co(III), Co(II) and Co(I) Oxidation States Minh TDN, Charlot MF, Aukauloo A
923 - 931	Capturing a Synergistic Effect of a Conical Push and an Inward Pull in Fluoro Derivatives of Li@B10H14 Basket: Toward a Higher Vertical Ionization Potential and Nonlinear Optical Response Muhammad S, Xu HL, Su ZM
932 - 939	High-Level ab Initio Predictions for the Ionization Energies and Heats of Formation of Five-Membered-Ring Molecules: Thiophene, Furan, Pyrrole, 1,3-Cyclopentadiene, and Borole, C4H4X/C4H4X+ (X = S, O, NH, CH2, and BH) Lo PK, Lau KC
940 - 947	Location of Si Vacancies and [Ti(OSi)(4)] and [Ti(OSi)(3)OH] Sites in the MFI Framework: A Large Cluster and Full Ab Initio Study Yuan SP, Si HZ, Fu AP, Chu TS, Tian FH, Duan YB, Wang JG
948 - 949	Comment on "New Generalization of Supersymmetric Quantum Mechanics to Arbitrary Dimensionality or Number of Distinguishable Particles" Mandelshtam VA
950 - 950	Reply to "Comment on'New Generalization of Supersymmetric Quantum Mechanics to Arbitrary Dimensionality or Number of Distinguishable Particles'" Kouri DJ, Maji K, Markovich T, Bittner ER