Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.108, No.18 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (37 articles)

3879 - 3883	Infrared spectra of H-2 molecules near H atoms trapped in solid H-2 Andrews L, Wang XF
3884 - 3895	Investigation of ion-molecule reactions via femtosecond excitation and ionization of [tetrakis(dimethylamino)ethylene](n >= 1) Sorgues S, Mestdagh JM, Gloaguen E, Visticot JP, Heninger M, Mestdagh H, Soep B
3896 - 3901	Enhanced time-resolved Fourier transform infrared spectroscopic imaging for reversible dynamics Bhargava R, Levin IW
3902 - 3909	Hydrogen bonding in supercritical ethanol assessed by infrared and Raman spectroscopies Lalanne P, Andanson JM, Soetens JC, Tassaing T, Danten Y, Besnard M
3910 - 3915	A cluster study of Cl-2(-) microhydration: Size-dependent competition between symmetrical H-bonding to the anion and the formation of cyclic water networks in the Cl-2(-)center dot 1-5(H2O) series Price EA, Hammer NI, Johnson MA
3916 - 3925	Dual emission of 4-(1H-pyrrol-1-yl)benzonitrile clusters with acetonitrile in a supersonic jet and its absence in phenylpyrrole clusters Belau L, Haas Y, Rettig W
3926 - 3931	The photophysics of free-base hemiporphyrazine: A theoretical study Persico V, Carotenuto M, Peluso A
3932 - 3937	Determination of the conformational flexibility of methyl alpha-cellobioside in solution by NMR spectroscopy and molecular simulations Larsson EA, Staaf M, Soderman P, Hoog C, Widmalm G
3938 - 3946	Study of the ionic fragmentation of shallow- and core-excited fluorocarbonylsulfenyl chloride, FC(O)SCl: Observation of a new three-body dissociation mechanism Erben MF, Romano RM, Della Vedova CO
3947 - 3954	Photodissociation of solvated metal cation complexes Mg+(OCNC2H5)(n) (n=1-3) Sun JL, Liu HC, Yin HM, Han KL, Yang SH
3955 - 3964	Through-bonds and through-space solid-state NMR correlations at natural isotopic abundance: Signal assignment and structural study of simvastatin Brus J, Jegorov A
3965 - 3972	Hydrogen elimination from ethylene by laser-ablated Zr atoms: An infrared spectroscopic investigation of the reaction intermediates in a solid argon matrix Cho HG, Andrews L
3973 - 3979	Xe-129 nuclear shielding and diffusion in the A and C* phases of a chiral smectogen Cifelli M, Saunavaara J, Jokisaari J, Veracini CA
3980 - 3986	Kinetic analysis of reactions of p-anisidine and N-methyl-p-anisidine cation radicals in acetonitrile using an electron-transfer stopped-flow method Goto M, Otsuka K, Chen X, Tao Y, Oyama M
3987 - 3993	Time-resolved gas-phase kinetic and quantum chemical studies of reactions of silylene with chlorine-containing species. 1. HCl Becerra R, Cannady JP, Walsh R
3994 - 4001	The formation of cyanoketene (NCCHCO) and the isomer NCCCHO from anionic precursors in the gas phase. The rearrangement of NCCCHO to NCCHCO McAnoy AM, Bowie JH, Dua S
4002 - 4007	A theoretical study of the reaction of GeH2 with CO2 and the dissociation paths of the reaction products So SP, Li WK
4008 - 4018	The multiplicity, strength, and nature of the interaction of nucleobases with alkaline and alkaline earth metal cations: A density functional theory investigation Zhu WL, Luo XM, Puah CM, Tan XJ, Shen JH, Gu JD, Chen KX, Jiang HL
4019 - 4029	Increasing normal modes analysis accuracy: The SPASIBA spectroscopic force field introduced into the CHARMM program Lagant P, Nolde D, Stote R, Vergoten G, Karplus M
4030 - 4035	Calculating cumulene/poly-yne isomerization energies Pomerantz AE, Han JH, Musgrave CB
4036 - 4039	Theoretical investigation of superelectrophilic fluorooxonium dications FOH32+ and F2OH22+: Comparison with parent H4O2+ dication Reddy VP, Sinn E, Olah GA, Prakash GKS, Rasul G
4040 - 4046	Nucleophilic attack at selenium in diselenides and selenosulfides. A computational study Bachrach SM, Demoin DW, Luk M, Miller JV
4047 - 4058	Resonance Raman spectroscopic and density functional theory study of benzoin diethyl phosphate Chan WS, Ma CS, Kwok WM, Zuo P, Phillips DL
4059 - 4068	Azonine, a "nearly" forgotten aromatic molecule Somers KRF, Kryachko ES, Ceulemans A
4069 - 4079	Acid-base behavior study of glycinamide using density functional theory Li P, Bu YX, Ai HQ, Cao ZH
4080 - 4086	Density functional theory calculations of vibrational absorption and circular dichroism spectra of dimethyl-l-tartrate Buffeteau T, Ducasse L, Brizard A, Huc I, Oda R
4087 - 4098	Ab initio quantum chemical investigation of the spin states of some fused ring systems Datta SN, Jha PP, Ali ME
4099 - 4104	Nature of bonding in the thermal cyclization of (Z)-1,2,4,6-heptatetraene and its heterosubstituted analogues Chamorro EE, Notario R
4105 - 4111	Spin multiplicity effects on the second hyperpolarizability of an open-shell neutral pi-conjugated system Nakano M, Nitta T, Yamaguchi K, Champagne B, Botek E
4112 - 4124	Efficient molecular mechanics for chemical reactions: Multiconfiguration molecular mechanics using partial electronic structure hessians Lin H, Pu JZ, Albu TV, Truhlar DG
4125 - 4131	Molecular orbital analysis in evaluation of electron-transfer matrix element by Koopmans' theory Lu SZ, Li XY, Liu JF
4132 - 4137	Studies of population analysis at the correlated level: Determination of three-center bond indices Lain L, Torre A, Bochicchio R
4138 - 4145	Accurate determination of the equilibrium and vibrationally averaged structural and molecular properties of difluoromethanimine (F2CNH) from ab initio calculations Puzzarini C, Gambi A
4146 - 4150	Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: The case of azabenzenes Barone V
4151 - 4155	Theoretical study on static second hyperpolarizabilities for several pi-conjugated systems including nitrogen atoms: Effects of charged defects and extension of pi-conjugation Yamada S, Nakano M, Takahata M, Kishi R, Nitta T, Yamaguchi K
4156 - 4162	Marked increments of stability and proton affinity of the protonated, zwitterionic glycine induced by the attachment of two excess electrons Ai HQ, Bu YX, Li P, Sun LX
4163 - 4173	Direct observation of the forbidden hydrogen atom adduct to acetonitrile: A neutralization-reionization mass spectrometric and CCSD(T) ab initio/RRKM study Chen XH, Syrstad EA, Turecek F