Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.107, No.23 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (26 articles)

4583 - 4587	Hyperthermal reactions of O(P-3) with alkanes: Observations of novel reaction pathways in crossed-beams and theoretical studies Garton DJ, Minton TK, Troya D, Pascual R, Schatz GC
4588 - 4591	Molecular origin of the recognition of chiral odorant by chiral lipid: Interaction of dipahnitoyl phosphatidyl choline and carvone Nandi N
4592 - 4600	Bichromophoric interactions and time-dependent excited state mixing in pyrene derivatives. A femtosecond broad-band pump-probe study Raytchev M, Pandurski E, Buchvarov I, Modrakowski C, Fiebig T
4601 - 4606	Mass-analyzed threshold ionization spectra of C6H6+ and C6D6+ obtained via the B-3(1u) triplet state Burrill AB, Zhou JT, Johnson PM
4607 - 4611	Effect of the methyl internal rotation barrier height on CH-stretching overtone spectra Rong Z, Howard DL, Kjaergaard HG
4612 - 4618	Probing the electronic structure of the Di-iron subsite of [Fe]-hydrogenase: A photoelectron spectroscopic study of Fe(I)-Fe(I) model complexes Yang X, Razavet M, Wang XB, Pickett CJ, Wang LS
4619 - 4624	Cation-pi interactions in the gas phase methylation of alpha,omega-diphenylalkanes Chiavarino B, Crestoni ME, Fornarini S, Kuck D
4625 - 4635	Determination of the rate constant for the NCO(X-2 Pi)+O(P-3) reaction at 292 K Gao Y, Macdonald RG
4636 - 4642	Determining the thermal diffusion factor for Ar-40/Ar-36 in air to aid paleoreconstruction of abrupt climate change Grachev AM, Severinghaus JP
4643 - 4651	Wavelength-dependent photolysis of glyoxal in the 290-420 nm region Chen YQ, Zhu L
4652 - 4660	A density functional theory study on the intramolecular proton transfer in the enzyme carbonic anhydrase Chen H, Li SH, Jiang YS
4661 - 4668	The transoid, ortho, and gauche conformers of decamethyl-n-tetrasilane, n-Si4Me10: Electronic transitions in the multistate complete active space second-order perturbation theory description Piqueras MC, Crespo R, Michl J
4669 - 4675	Photophysical properties of a supramolecular interlocked conjugate Benniston AC, Davies M, Harriman A, Sams C
4676 - 4682	Theoretical study of MgCn, MgCn+, MgCn- (n=1-7) open-chain clusters Redondo P, Barrientos C, Cimas A, Largo A
4683 - 4687	C-H center dot center dot center dot O hydrogen bond between N-methyl maleimide and dimethyl sulfoxide: A combined NMR and Ab initio study Wang B, Hinton JF, Pulay P
4688 - 4696	Understanding the effects of concentration on the solvation structure of Ca2+ in aqueous solution. I: The perspective on local structure from EXAFS and XANES Fulton JL, Heald SM, Badyal YS, Simonson JM
4697 - 4706	N,N-dimethylthioformamide and N,N-dimethylthiocarbamoyl chloride: Molecular structure by gas-phase electron diffraction and ab initio molecular orbital and density functional theory calculations Johansen TH, Hagen K
4707 - 4716	Random sampling-high dimensional model representation (RS-HDMR) with nonuniformly distributed variables: Application to an integrated multimedia/multipathway exposure and dose model for trichloroethylene Wang SW, Georgopoulos PG, Li GY, Rabitz H
4717 - 4723	Ab initio heat of formation and singlet-triplet splitting for cyanocarbene (HCCN) and isocyanocarbene (HCNC) Koput J
4724 - 4730	Born-Oppenheimer time-dependent systems: Perturbative vs nonperturbative diabatization Baer M
4731 - 4734	Structure, nature of bonding, and charge distribution in hydridoborane dications BHn2+ (n=1-8)(1a) Rasul G, Dias JF, Seidl PR, Prakash GKS, Olah GA
4735 - 4740	Density functional theory calculations of nitrogen hyperfine and quadrupole coupling constants in Oxovanadium(IV) complexes Saladino AC, Larsen SC
4741 - 4747	A simplified Gaussian-2 scheme for determining electron affinities of covalent bonds. Application to the disulfide bond RS-SR' (R, R' = H, CH3, C2H5) Braida B, Hiberty PC
4748 - 4754	Substituent effects on scalar (2)J(F-19,F-19) and (3)J(F-19,F-19) NMR couplings: A comparison of SOPPA and DFT methods Barone V, Provasi PF, Peralta JE, Snyder JP, Sauer SPA, Contreras RH
4755 - 4767	Chemical bonding, electron affinity, and ionization energies of the homonuclear 3d metal dimers Gutsev GL, Bauschlicher CW
4768 - 4772	Structures and energetics of H-n(+) clusters (n=5-11) Prosmiti R, Villarreal P, Delgado-Barrio G