Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.117, No.16 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (31 articles)

3253 - 3259	Rate Coefficients for Vibrational Relaxation of OH(X-2 Pi, v=1-4) by He Kohno N, Yamashita J, Kadochiku C, Kohguchi H, Yamasaki K
3260 - 3265	Oxidation of CO by Nickel Oxide Clusters Revealed by Post Heating Sakuma K, Miyajima K, Mafune F
3266 - 3278	A Reactive Molecular Dynamics Study of n-Heptane Pyrolysis at High Temperature Ding JX, Zhang L, Zhang Y, Han KL
3279 - 3291	Interpretation and Application of Reaction Class Transition State Theory for Accurate Calculation of Thermokinetic Parameters Using Isodesmic Reaction Method Wang BY, Li ZR, Tan NX, Yao Q, Li XY
3292 - 3295	Radicals in the Bray-Liebhafsky Oscillatory Reaction Stanisavljev DR, Milenkovic MC, Popovic-Bijelic AD, Mojovic MD
3296 - 3303	Study of Interaction between NO Radicals and Martin's Spirosilane by Means of IR Spectroscopy Zins EL, Krim L, Lenormand H, Goddard JP, Fensterbank L
3304 - 3318	Reaction Mechanisms in Irradiated, Precipitated, and Mesoporous Silica Dondi D, Buttafava A, Zeffiro A, Bracco S, Sozzani P, Faucitano A
3319 - 3331	Increasing Sensitivity in Determining Chemical Shifts in One Dimensional Lorentzian NMR Spectra Taylor HS, Haiges R, Kershaw A
3332 - 3339	High-Resolution Spectroscopy of C-3 around 3 mu m Krieg J, Lutter V, Endres CP, Keppeler IH, Jensen P, Harding ME, Vazquez J, Schlemmer S, Giesen TF, Thorwirth S
3340 - 3347	On the Condensed Phase Ring-Closure of Vinylheptafulvalene and Ring-Opening of Gaseous Dihydroazulene Schalk O, Broman SL, Petersen MA, Khakhulin DV, Brogaard RY, Nielsen MB, Boguslavskiy AE, Stolow A, Solling TI
3348 - 3354	Phase Controlled Homodyne Infrared Near-Field Microscopy and Spectroscopy Reveal Inhomogeneity within and among Individual Boron Nitride Nanotubes Xu XJG, Tanur AE, Walker GC
3355 - 3368	Electronic Circular Dichroism in Exciton-Coupled Dimers: Vibronic Spectra from a General All-Coordinates Quantum-Dynamical Approach Padula D, Picconi D, Lami A, Pescitelli G, Santoro F
3369 - 3376	1,3-Diketone Fluids and Their Complexes with Iron Walter M, Amann T, Li K, Kailer A, Ruhe J, Moseler M
3377 - 3386	Similarity in Dissymmetry Factor Spectra: A Quantitative Measure of Comparison between Experimental and Predicted Vibrational Circular Dichroism Covington CL, Polavarapu PL
3387 - 3395	Phenylbenzoxazole-Amide-Cyclen Linkage as a Ratiometric Fluorescent Receptor for Zn(II) in Water Shiraishi Y, Matsunaga Y, Hirai T
3396 - 3404	Transition from Planar to Nonplanar Hydrogen Bond Networks in the Solvation of Aromatic Dimers: Propofol(2)-(H2O)(2-4) Leon I, Millan J, Cocinero EJ, Lesarri A, Fernandez JA
3405 - 3413	Ultrafast Excited-State Proton Transfer to the Solvent Occurs on a Hundred-Femtosecond Time-Scale Simkovitch R, Karton-Lifshin N, Shomer S, Shabat D, Huppert D
3414 - 3427	Electron Paramagnetic Resonance Spectroscopic Study of Copper Hopping in Doped Bis(L-histidinato)cadmium Dihydrate Colaneri MJ, Vitali J, Kirschbaum K
3428 - 3441	Critical Assessment of Liquid Density Estimation Methods for Multifunctional Organic Compounds and Their Use in Atmospheric Science Barley MH, Topping DO, McFiggans G
3442 - 3448	Multidimensional Supersymmetric Quantum Mechanics: Spurious States for the Tensor Sector Two Hamiltonian Chou CC, Kouri DJ
3449 - 3457	Multidimensional Supersymmetric Quantum Mechanics: A Scalar Hamiltonian Approach to Excited States by the Imaginary Time Propagation Method Chou CC
3458 - 3466	First-Principles Study of Molecular Hydrogen Adsorption and Dissociation on AlnCr (n=1-13) Clusters Guo L
3467 - 3474	The Great Diversity of HMX Conformers: Probing the Potential Energy Surface Using CCSD(T) Molt RW, Watson T, Bazante AP, Bartlett RJ
3475 - 3495	Construction of Diabatic Hamiltonian Matrix from ab Initio Calculated Molecular Symmetry Adapted Nonadiabatic Coupling Terms and Nuclear Dynamics for the Excited States of Na-3 Cluster Mukherjee S, Bandyopadhyay S, Paul AK, Adhikari S
3496 - 3506	A Computational Study of Detoxification of Lewisite Warfare Agents by British Anti-lewisite: Catalytic Effects of Water and Ammonia on Reaction Mechanism and Kinetics Sahu C, Pakhira S, Sen K, Das AK
3507 - 3520	Intermolecular Forces and Molecular Dynamics Simulation of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) Using Symmetry Adapted Perturbation Theory Taylor DE
3521 - 3528	Theoretical Insight for the Metal Insertion Pathway of Endohedral Alkali Metal Fullerenes Malani H, Zhang DW
3529 - 3538	On the Nature of Hypercoordination in Dihalogenated Perhalocyclohexasilanes Vedha SA, Solomon RV, Venuvanalingam P
3539 - 3555	Computational Study of H-2 and O-2 Production from Water Splitting by Small (MO2)(n) Clusters (M = Ti, Zr, Hf) Fang ZT, Dixon DA
3556 - 3560	Analysis of Aromaticity in Planar Metal Systems using the Linear Response Kernel. Fias S, Boisdenghien Z, Stuyver T, Audiffred M, Merino G, Geerlings P, de Proft F
3561 - 3568	Scaling Approach for Intramolecular Magnetic Coupling Constants of Organic Diradicals Ko KC, Cho D, Lee JY