Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.117, No.13 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (24 articles)

2665 - 2671	Excitons in Conjugated Polymers: A Tale of Two Particles Barford W
2672 - 2677	Structures and Electronic Properties of the SiAun (n=17-20) Clusters Yang HW, Lu WC, Zhao LZ, Qin W, Yang WH, Xue XY
2678 - 2686	Ab Initio Thermal Rate Calculations of HO + HO = O(P-3) + H2O Reaction and Isotopologues Nguyen TL, Stanton JF
2687 - 2691	Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative Chapman CT, Liang WK, Li XS
2692 - 2703	Large Scale Computational Chemistry Modeling of the Oxidation of Highly Oriented Pyrolytic Graphite Poovathingal S, Schwartzentruber TE, Srinivasan SG, van Duin ACT
2704 - 2717	Oxyhalogen-Sulfur Chemistry: Kinetics and Mechanism of Oxidation of Captopril by Acidified Bromate and Aqueous Bromine Kapungu GP, Rukweza G, Tran T, Mbiya W, Adigun R, Ndungu P, Martincigh B, Simoyi RH
2718 - 2727	Dissociation of Propyl Radicals and Other Reactions on a C3H7 Potential Miller JA, Klippenstein SJ
2728 - 2737	Thermal Intramolecular Transformation of Key Intermediates in the Photooxidation of para-Allyl-Substituted Phenyl Azide Chainikova EM, Pankratyev EY, Teregulova AN, Gataullin RR, Safiullin RL
2738 - 2752	White Light Generation by Carbonyl Based Indole Derivatives Due to Proton Transfer: An Efficient Fluorescence Sensor Singla N, Bhadram VS, Narayana C, Chowdhury P
2753 - 2759	Comparing Femtosecond Multiphoton Dissociative Ionization of Tetrathiafulvene with Imaging Photoelectron Photoion Coincidence Spectroscopy Mayer PM, Staedter D, Blanchet V, Hemberger P, Bodi A
2760 - 2770	Solvent Effects in Calculated Vibrational Raman Optical Activity Spectra of alpha-Helices Luber S
2771 - 2781	What Factors Affect the D-5(0) Energy of Eu3+? An Investigation of Nephelauxetic Effects Tanner PA, Yeung YY, Ning LX
2782 - 2789	Synthesis and Optical Properties of Pyrrolo[3,2-b]pyrrole-2,5(1H,4H)-dione (iDPP)-Based Molecules Kirkus M, Knippenberg S, Beljonne D, Cornil J, Janssen RAJ, Meskers SCJ
2790 - 2799	Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment Ruckenbauer M, Barbatti M, Mueller T, Lischka H
2800 - 2811	Ground State Conformational Preferences and CH Stretch-Bend Coupling in a Model Alkoxy Chain: 1,2-Diphenoxyethane Buchanan EG, Sibert EL, Zwier TS
2812 - 2826	Are the Intramolecular O-H center dot center dot center dot F and O-H center dot center dot center dot Cl Hydrogen Bonds Maintained in Solution? A Theoretical Study Nagy PI
2827 - 2834	Recognition of a Novel Type X=N-Hal center dot center dot center dot Hal (X = C, S, P; Hal = F, Cl, Br, I) Halogen Bonding Gushchin PV, Kuznetsov ML, Haukka M, Kukushkin VY
2835 - 2843	New Acceptor-Bridge-Donor Strategy for Enhancing NLO Response with Long-Range Excess Electron Transfer from the NH2 center dot center dot center dot M/M3O Donor (M = Li, Na, K) to Inside the Electron Hole Cage C20F19 Acceptor through the Unusual sigma Chain Bridge (CH2)(4) Bai Y, Zhou ZJ, Wang JJ, Li Y, Wu D, Chen W, Li ZR, Sun CC
2844 - 2853	New Parameterization Scheme of DFT-D for Graphitic Materials Strutynski K, Melle-Franco M, Gomes JANF
2854 - 2861	Vibrational and Electronic Structure Analysis of a Carbon Dioxide Interaction with Functionalized Single-Walled Carbon Nanotubes Paura ENC, da Cunha WF, Neto PHD, Silva GME, Martins JBL, Gargano R
2862 - 2872	Density Functional Study of Organocatalytic Cross-Aldol Reactions between Two Aliphatic Aldehydes: Insight into Their Functional Differentiation and Origins of Chemo- and Stereoselectivities Fu AP, Zhao CY, Li HL, Tian FH, Yuan SP, Duan YB, Wang ZH
2873 - 2878	Energetics of Nonbonded Ortho Interactions in Alkylbenzenes Agapito F, Santos RC, Simoes JAM
2879 - 2883	Systematic Study of the Basis Set Superposition Error in Core-Electron Correlation Effects Schwabe T
2884 - 2890	Validation of Double-Hybrid Density Functionals for Electric Response Properties of Transition-Metal Systems: A New Paradigm Based on Physical Considerations Alipour M