Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.108, No.15 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (53 articles)

2803 - 2804	Dedication to Fritz Schaefer Dykstra CE, Garrison BJ, Scuseria GE, Yarkony DR
2805 - 2850	Biography of Fritz Schaefer Dykstra CE, Garrison BJ, Scuseria GE, Yarkony DR
2851 - 2858	Main group atoms and dimers studied with a new relativistic ANO basis set Roos BO, Lindh R, Malmqvist PA, Veryazov V, Widmark PO
2859 - 2866	Structural isomerism and competitive proton solvation between methanol and water in H+(CH3OH)(m)(H2O)(n), m plus n=4 Wu CC, Chaudhuri C, Jiang JC, Lee YT, Chang HC
2867 - 2870	Structure-property relationships of prototypical chiral compounds: Case studies Rinderspacher BC, Schreiner PR
2871 - 2873	What is the ground state of Ni(O-2)? Bauschlicher CW
2874 - 2883	Reliable theoretical procedures for calculating the rate of methyl radical addition to carbon-carbon double and triple bonds Gomez-Balderas R, Coote ML, Henry DJ, Radom L
2884 - 2892	A Kr-BrH global minimum structure determined on the basis of potential morphing Wang Z, Lucchese RR, Bevan JW
2893 - 2903	The electronic structure and vibrational spectrum of trans-HNOO DeKock RL, McGuire MJ, Piecuch P, Allen WD, Schaefer HF, Kowalski K, Kucharski SA, Musial M, Bonner AR, Spronk SA, Lawson DB, Laursen SL
2904 - 2911	Performance of density functionals with small split valence basis sets Brothers EN, Merz KM
2912 - 2921	Electron attachment to (H2O)(2)Ar-n clusters Tsai MK, Wang F, Jordan KD
2922 - 2929	On the mechanisms of OH radical induced DNA-base damage: A comparative quantum chemical and Car-Parrinello molecular dynamics study Wu YD, Mundy CJ, Colvin ME, Car R
2930 - 2935	Proton affinity of peroxyacetic acid Miller CE, Francisco JS
2936 - 2940	The gold dihydride molecule, AuH2: Calculations of structure, stability, and frequencies, and the infrared spectrum in solid hydrogen Andrews L, Wang XF, Manceron L, Balasubramanian K
2941 - 2948	Ab initio studies of pi center dot center dot center dot pi interactions: The effects of quadruple excitations Hopkins BW, Tschumper GS
2949 - 2958	Insights into the structures, energetics, and vibrations of monovalent cation-(Water)(1-6) clusters Lee HM, Tarakeshwar P, Park J, Kolaski MR, Yoon YJ, Yi HB, Kim WY, Kim KS
2959 - 2965	The performance of the Handy/Cohen functionals, OLYP and O3LYP, for the computation of hydrocarbon pericyclic reaction activation barriers Guner VA, Khuong KS, Houk KN, Chuma A, Pulay P
2966 - 2971	Reaction mechanism of the selective catalytic reduction of NO with NH3 and O-2 to N-2 and H2O Jug K, Homann T, Bredow T
2972 - 2981	The cyclopropylmethyl-3-butenyl rearrangement on Mo(110): A radical clock on a surface? Flemmig B, Kretzschmar I, Friend CM, Hoffmann R
2982 - 2987	Importance of steric effects in cluster models of silicon surface chemistry: ONIOM studies of the atomic layer deposition (ALD) of Al2O3 on H/Si(111) Halls MD, Raghavachari K
2988 - 2992	Electronic structure of ScC6H6- and ScC6H6: Geometries, electron binding energies, and dyson orbitals Kambalapalli S, Ortiz JV
2993 - 2998	Ion emission from water ice due to energetic particle bombardment Wojciechowski IA, Sun SX, Szakal C, Winograd N, Garrison BJ
2999 - 3005	Theoretical study of damage to DNA by 0.2-1.5 eV electrons attached to cytosine Berdys J, Anusiewicz I, Skurski P, Simons J
3006 - 3015	Alcohols, ethers, carbohydrates, and related compounds part V. The Bohlmann torsional effect Lii JH, Chen KH, Allinger NL
3016 - 3018	Structural models of fluorine-graphite intercalation compounds from density functional theory Bettinger HF, Kudin KN, Scuseria GE
3019 - 3023	On the interaction of dihydrogen with aromatic systems Hubner O, Gloss A, Fichtner M, Klopper W
3024 - 3029	Does formation of singlet propane-1,3-diyl from propane deviate from bond enthalpy additivity? Results of Ab initio calculations that bear on the existence of the benson barrier to diradical ring closure Isborn C, Hrovat DA, Borden WT
3030 - 3034	Equilibrium geometry of the ethynyl (CCH) radical Szalay PG, Thogersen LS, Olsen J, Kallay M, Gauss J
3035 - 3039	The quantum instanton (QI) model for chemical reaction rates: The "simplest" QI with one dividing surface Venkataraman C, Miller WH
3040 - 3047	Parallel density functional theory energies using the Fourier transform Coulomb method Baker J, Fusti-Molnar L, Pulay P
3048 - 3055	Molecular mechanics (MM4) calculations on [3.3]- and [4.4]orthoparacyclophanes Sakakibara K, Naka K, Yamaguchi Y, Asami M, Chen KH, Lii JH, Allinger NL
3056 - 3063	Actinyls in expanded porphyrin: A relativistic density-functional study Liao MS, Kar T, Scheiner S
3064 - 3067	The most stable structure of SiC3 studied by multireference perturbation theory with general multiconfiguration self-consistent field reference functions Kurashige Y, Nakano H, Hirao K
3068 - 3075	A comparison of one-particle basis set completeness, higher-order electron correlation, relativistic effects, and adiabatic corrections for spectroscopic constants of BH, CH+, and NW Temelso B, Valeev EF, Sherrill CD
3076 - 3084	A new approach to reactive potentials with fluctuating charges: Quadratic valence-bond model Morales J, Martinez TJ
3085 - 3096	Vibrational spectra of the azabenzenes revisited: Anharmonic force fields Boese AD, Martin JML
3097 - 3102	Hartree-Fock orbital instabilities and symmetry-breaking in ScO2: Is a C-s equilibrium structure viable? Kim SJ, Crawford TD
3103 - 3110	Parallel unrestricted MP2 analytic gradients using the Distributed Data Interface Aikens CM, Gordon MS
3111 - 3118	Multireference CI study of excitation energies and potential energy surfaces of CH3F Bauerfeldt GF, Lischka H
3119 - 3124	Ground and low-lying excited electronic states of difluorodiazirine Pandey RR, Khait YG, Hoffmann MR
3125 - 3128	Multireference Brillouin-Wigner coupled cluster singles and doubles study of the singlet-triplet separation in alkylcarbenes Demel O, Pittner J, Carsky P, Hubac I
3129 - 3133	The HSO-SOH isomers revisited: The effect of tight d functions Wilson AK, Dunning TH
3134 - 3142	Energy partitioning analysis of the bonding in ethylene and acetylene complexes of group 6, 8, and 11 metals: (CO)(5)TM-C2Hx and Cl4TM-C2Hx (TM = Cr, Mo, W), (CO)(4)TM-C2Hx (TM = Fe, Ru, Os), and TM+-C2Hx (TM = Cu, Ag, Au) Nechaev MS, Rayon VM, Frenking G
3143 - 3152	Hydrogen molecule clusters Carmichael M, Chenoweth K, Dykstra CE
3153 - 3161	Arginine/2,5-dihydroxybenzoic acid clusters: An experimental and computational study of the gas-phase and solid-state systems Kinsel GR, Zhao QC, Narayanasamy J, Yassin F, Dias HVR, Niesner B, Prater K, St Marie C, Ly L, Marynick DS
3162 - 3165	Fragmentation pathways in a series of CH3COX molecules in the strong field regime Anand S, Zamari MM, Menkir G, Levis RJ, Schlegel HB
3166 - 3181	Global analytical potential hypersurface for large amplitude nuclear motion and reactions in methane II. Characteristic properties of the potential and comparison to other potentials and experimental information Marquardt R, Quack M
3182 - 3194	Quantum chemical molecular dynamics model study of fullerene formation from open-ended carbon nanotubes Zheng GS, Irle S, Elstner M, Morokuma K
3195 - 3199	Benchmark thermochemistry of the hydroperoxyl radical Flowers BA, Szalay PG, Stanton JF, Kallay M, Gauss J, Csaszar AG
3200 - 3205	Marching along ridges. Efficient location of energy-minimized conical intersections of two states using extrapolatable functions Yarkony DR
3206 - 3210	Approaching the basis set limit in density functional theory calculations using dual basis sets without diagonalization Liang WZ, Head-Gordon M
3211 - 3224	Helium dimer interaction energies from Gaussian geminal and orbital calculations Cencek W, Jeziorska M, Bukowski R, Jaszunski M, Jeziorski B, Szalewicz K
3225 - 3234	Magnetic circular dichroism of nonaromatic cyclic pi-electron systems. 5. Biphenylene and its aza analogues Fleischhauer J, Howeler U, Spanget-Larsen J, Raabe G, Michl J