Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.116, No.23 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (21 articles)

5519 - 5528	Studies on the Encapsulation of F- in Single Walled Nanotubes of Different Chiralities Using Density Functional Theory Calculations and Car-Parrinello Molecular Dynamics Simulations Ravinder P, Kumar RM, Subramanian V
5529 - 5540	Theoretical Study of Negatively Charged Fe--(H2O)(n <= 6) Clusters Castro M
5541 - 5548	Role of Free Radicals in Modeling the Iodide Peroxide Reaction Mechanism Milenkovic MC, Stanisavljev DR
5549 - 5559	High-Temperature Measurements of the Reactions of OH with a Series of Ketones: Acetone, 2-Butanone, 3-Pentanone, and 2-Pentanone Lam KY, Davidson DF, Hanson RK
5560 - 5570	Polarization Dependence of Raman Scattering from a Thin Film Involving Optical Anisotropy Theorized for Molecular Orientation Analysis Itoh Y, Hasegawa T
5571 - 5576	Effect of Fluorine Ions on 2.7 mu m Emission in Er3+/Nd3+-Codoped Fluorotellurite Glass Guo YY, Li M, Hu LL, Zhang JJ
5577 - 5585	Statistical Methodology for the Detection of Small Changes in Distances by EXAFS: Application to the Antimalarial Ruthenoquine Curis E, Dubar F, Nicolis I, Benazeth S, Biot C
5586 - 5594	Ultrafast Infrared Spectral Fingerprints of Vitamin B-12 and Related Cobalamins Jones AR, Russell HJ, Greetham GM, Towrie M, Hay S, Scrutton NS
5595 - 5603	A Study of the Atmospherically Important Reactions between Dimethyl Selenide (DMSe) and Molecular Halogens (X-2 = Cl-2, Br-2, and I-2) with ab initio Calculations Rhyman L, Armata N, Ramasami P, Dyke JM
5604 - 5617	Stability and Spectroscopic Properties of Singly and Doubly Charged Anions Behera S, Jena P
5618 - 5628	Experimental and Theoretical Charge Density Distribution in a Host Guest System: Synthetic Terephthaloyl Receptor Complexed to Adipic Acid Nguyen TH, Howard ST, Hanrahan JR, Groundwater PW, Platts JA, Hibbs DE
5629 - 5636	Aromaticity of Overcrowded Nitroanilines Majerz I, Dziembowska T
5637 - 5652	Ab Initio Molecular Dynamics Simulations of the Liquid/Vapor Interface of Sulfuric Acid Solutions Hammerich AD, Buch V
5653 - 5664	X-ray Spectroscopy of Heterocyclic Biochemicals: Xanthine, Hypoxanthine, and Caffeine Plekan O, Feyer V, Richter R, Moise A, Coreno M, Prince KC, Zaytseva IL, Moskovskaya TE, Soshnikov DY, Trofimov AB
5665 - 5673	Structure, Energetics, and Infrared Spectra of Weakly Bound HC2n+1N center dot center dot center dot HCl Complexes. A Theoretical Study Gronowski M, Kolos R, Sadlej J
5674 - 5680	Antiaromaticity Proved by the Anisotropic Effect in H-1 NMR Spectra Kleinpeter E, Koch A
5681 - 5688	Dissociative Addition of Water to a Main Group 13 Metal Cluster: Computational Study of the Reaction of Gallium Dinner with H2O Moc J
5689 - 5697	Competition between H center dot center dot center dot pi and H center dot center dot center dot O Interactions in Furan Heterodimers Sanchez-Garcia E, Jansen G
5698 - 5706	Molybdenum-Molybdenum Multiple Bonding in Homoleptic Molybdenum Carbonyls: Comparison with Their Chromium Analogues Zhao Y, Feng XJ, Xie YM, King RB, Schaefer HF
5707 - 5722	Thermochemistry and Bond Dissociation Energies of Ketones Hudzik JM, Bozzelli JW
5723 - 5732	Accurate Prediction of Cation-pi Interaction Energy Using Substituent Effects Sayyed FB, Suresh CH