Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.111, No.30 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (46 articles)

6901 - 6903	Time-dependent density functional theoretical study of the absorption properties of BN-substituted C-60 fullerenes Ramachandran CN, Sathyamurthy N
6904 - 6914	Extending the power of quantum chemistry to large systems with the fragment molecular orbital method Fedorov DG, Kitaura K
6915 - 6919	Effect of molecular rotation on the atomic alignment dependence in the oriented Ar(P-3(2)) + CF3H reaction Watanabe D, Ohoyama H, Matsumura T, Kasai T
6920 - 6932	Numerical simulation of nonadiabatic electron excitation in the strong-field regime. 3. Polyacene neutrals and cations Smith SM, Li XS, Markevitch A, Romanov D, Levis RJ, Schlegel HB
6933 - 6937	Solvent and structural effects on ultrafast chelation dynamics of arene chromium tricarbonyl sulfide derivatives To TT, Heilweil EJ, Duke CB, Burkey TJ
6938 - 6944	Prolonged charge-separated states of starburst tetra(diphenylaminofluoreno)[60]fullerene adducts upon photoexcitation El-Khouly ME, Anandakathir R, Ito O, Chiang LY
6945 - 6951	Deuterium isotope effect on the atomic alignment dependence in the reaction of oriented Ar (P-3(2)) with (CH3CN)(2) and (CD3CN)(2) dimers Matsumura T, Ohoyama H, Watanabe D, Yasuda K, Kasai T
6952 - 6958	Density functional theory study of triphenyl phosphite: Molecular flexibility and weak intermolecular hydrogen bonding Hernandez OJ, Boucekkine A, Hedoux A
6959 - 6966	Measurements of line strengths in the 2 nu(1) band of the HO2 radical using laser photolysis/continuous wave cavity ring-down spectroscopy (cw-CRDS) Thiebaud J, Crunaire S, Fittschen C
6967 - 6976	Front propagation in patterned precipitation. 3. Composition variations in two-precipitate stratum dynamics Msharrafieh M, Al-Ghoul M, Batlouni H, Sultan R
6977 - 6990	Energy and electron transfer in enhanced two-photon-absorbing systems with triplet cores Finikova OS, Troxler T, Senes A, DeGrado WF, Hochstrasser RM, Vinogradov SA
6991 - 6998	Aminoalkyl radicals: Direct observation and reactivity toward oxygen, 2,2,6,6-tetramethylpiperidine-N-oxyl, and methyl acrylate Lalevee J, Graff B, Allonas X, Fouassier JP
6999 - 7005	Spectral quantum beating in mixed frequency/time-domain coherent multidimensional spectroscopy Pakoulev AV, Rickard MA, Mathew NA, Kornau KM, Wright JC
7006 - 7013	Simple fitting of energy-resolved reactive cross sections in threshold collision-induced dissociation (T-CID) experiments Narancic S, Bach A, Chen P
7014 - 7021	Vibrational absorption and circular dichroism studies of trans-(3S,4S)-d(6)-cyclopentene in the gas phase Cavagnat D, Lespade L, Buffeteau T
7022 - 7030	Vibrational relaxation of methane by oxygen collisions: Measurements of the near-resonant energy transfer between CH4 and O-2 at low temperature Boursier C, Menard J, Menard-Bourcin F
7031 - 7040	Harmonic and anharmonic features of IR and NIR absorption and VCD spectra of chiral 4-X-[2.2]paracyclophanes Abbate S, Castiglioni E, Gangemi F, Gangemi R, Longhi G, Ruzziconi R, Spizzichino S
7041 - 7047	Intramolecular hydrogen atom tunneling in 2-chlorobenzoic acid studied by low-temperature matrix-isolation infrared spectroscopy Nishino S, Nakata M
7048 - 7056	Matrix-isolation infrared spectroscopy of the rotational isomers of 1,2-, 1,3-, and 1,4-benzenedicarboxaldehyde Ohno K, Itoh T
7057 - 7065	Vibrational energy exchanges in nitrogen: Application of new rate constants for kinetic modeling Kurnosov A, Napartovich A, Shnyrev S, Cacciatore M
7066 - 7072	Ground and excited state complexation of ketocyanine dyes with alkaline earth metal ions Basu JK, Shannigrahi M, Bagchi S
7073 - 7080	A microwave and quantum chemical study of the conformational properties of etheneselenocyanate (H2C=CHSeC N) Mollendal H, Guillemin JC
7081 - 7089	Raman spectroscopic study on the solvation of N,N-Dimethyl-p-nitroaniline in room-temperature ionic liquids Kimura Y, Hamamoto T, Terazima M
7090 - 7097	High-resolution FTIR, microwave, and ab initio investigations of (CH2BrF)-Br-79: Ground, v(5)=1, and v(6)=1, 2 state constants Baldacci A, Stoppa P, Charmet AP, Giorgianni S, Cazzoli G, Puzzarini C, Larsen RW
7098 - 7104	Sodium hydride clusters in solid hydrogen and neon: Infrared spectra and theoretical calculations Wang XF, Andrews L
7105 - 7111	Reactions of late lanthanide metal atoms with water molecules: A matrix isolation infrared spectroscopic and theoretical study Xu J, Jin X, Zhou M
7112 - 7123	Intramolecular hydrogen-bonding interactions in 2-nitrosophenol and nitrosonaphthols: Ab initio, density functional, and nuclear magnetic resonance theoretical study Shchavlev AE, Pankratov AN, Enchev V
7124 - 7132	Binding energy of transition-metal complexes with large pi-conjugate systems. Density functional theory vs post-hartree-fock methods Ikeda A, Nakao Y, Sato H, Sakaki S
7133 - 7140	Theoretical study of reaction pathways of dibenzofuran and dibenzo-p-dioxin under reducing conditions Altarawneh M, Dlugogorski BZ, Kennedy EM, Mackie JC
7141 - 7148	Bader's electron density analysis of hydrogen bonding in secondary structural elements of protein Parthasarathi R, Raman SS, Subramanian V, Ramasami T
7149 - 7153	Selective stabilization of transition state structures for cope rearrangements of semibullvalene and barbaralane through interactions with halogens Wang SC, Tantillo DJ
7154 - 7161	Theoretical study of complexes and fluoride cation transfer between N2F+ and electron donors Alkorta I, Solimannejad M, Provasi P, Elguero J
7162 - 7170	Mechanism of abstraction reactions of heavy cyclopropenes with carbon tetrachloride Chen CH, Su MD
7171 - 7180	A spectroscopic and computational study of the neutral and radical cation species of conjugated aryl-substituted 2,5-bis(2-thien-2-ylethenyl)thiophene-based oligomers Earles JC, Gordon KC, Officer DL, Wagner P
7181 - 7188	The experimental and calculational thermochemistry of 1,2,4,5-benzenetetracarboxylic dianhydride: Is this 10 pi multiring species aromatic? Matos MAR, Miranda MS, Pereira SMM, Morais VMF, Liebman JF
7189 - 7193	Structures and properties of stable Al-4, Al-4(+), and Al-4(-) comparatively studied by ab initio theories Zhao YL, Zhang RJ
7194 - 7199	Saturation of the electron-withdrawing capability of the NO2 group in nitroaromatic anions: Spectroscopic and quantum-chemical evidence Ando RA, Borin AC, Santos PS
7200 - 7210	Molecular structure and vibrational spectra of iodotrimethylgermane (GeIMe3) by theory and experiment Roldan ML, Brandan SA, Masters SL, Wann DA, Robertson HE, Rankin DWH, Ben Altabef A
7211 - 7217	Theoretical study on the mechanism of the NCO plus HCNO reaction Li BT, Zhang J, Wu HS, Sun GD
7218 - 7222	DFT calculations of EPR parameters in an ionic lattice of [M(CN)(4)](3-) (M = Ni, Pd, Fe, Ru, Os) complexes Esteves MC, Vugman NV, Leitao AA, Bielschowsky CE
7223 - 7226	Assessing the efficacy of nonsteroidal anti-inflammatory drugs through the quantum computation of molecular ionization energies Shakman KB, Mazziotti DA
7227 - 7232	Accurate calculation of absolute one-electron redox potentials of some para-quinone derivatives in acetonitrile Namazian M, Coote ML
7233 - 7236	Is there a general rule for the gauche effect in the conformational isomerism of 1,2-disubstituted ethanes? Freitas MP, Rittner R
7237 - 7242	Molecular energetics of cytosine revisited: A joint computational and experimental study Gomes JRB, da Silva MDMCR, Freitas VLS, da Silva MAVR
7243 - 7244	Gas-phase molecular halogen formation from NaCl and NaBr aerosols: When are interface reactions important? (vol 110A, pg 1859, 2006) Thomas JL, Jimenez-Aranda A, Finlayson-Pitts BJ, Dabdub D
7244 - 7244	Reactions of 2,2'-azinobis-(3-ethylbenzthiazoline-6-sulfonate) dianion, ABTS(2-), with (OH)-O-center dot, (SCN)(2)(center dot-), and glycine or valine peroxyl radicals (vol 111A, pg 2122, 2007) Gebicki JL, Maciejewska M