Journal of Chemical Physics

Journal of Chemical Physics, Vol.117, No.15 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (58 articles)

6903 - 6906	Nuclear magnetic resonance molecular photography Khitrin AK, Ermakov VL, Fung BM
6907 - 6910	Accidental conical intersections of three states of the same symmetry. I. Location and relevance Matsika S, Yarkony DR
6911 - 6914	On the acceptance probability of replica-exchange Monte Carlo trials Kofke DA
6915 - 6922	Local correlation mechanisms in ionic compounds: Comparison with x-ray scattering experiments Ragot S, Gillet JM, Becker PJ
6923 - 6934	New ideas for using contracted basis functions with a Lanczos eigensolver for computing vibrational spectra of molecules with four or more atoms Wang XG, Carrington T
6935 - 6938	Current density in exchange-correlation functionals: Application to atomic states Becke AD
6939 - 6951	Transition moments and excited-state first-order properties in the coupled-cluster model CC2 using the resolution-of-the-identity approximation Hattig C, Kohn A
6952 - 6958	Optimal methods for calculation of the amount of intermolecular electron transfer Szefczyk B, Sokalski WA, Leszczynski J
6959 - 6969	Approximate simulation of coupled fast and slow reactions for stochastic chemical kinetics Haseltine EL, Rawlings JB
6970 - 6981	Photodissociation spectroscopy and dynamics of Mg+-formaldehyde Lu WY, Wong TH, Sheng Y, Kleiber PD
6982 - 6990	The structures of small gold cluster anions as determined by a combination of ion mobility measurements and density functional calculations Furche F, Ahlrichs R, Weis P, Jacob C, Gilb S, Bierweiler T, Kappes MM
6991 - 7001	Simulation of pump-probe spectroscopy of a highly-charged diatomic molecule: Role of intermediate charged states and electronic and vibrational excitation in the multiple ionization of Cl-2 and strong-field spectroscopy of Cl-2(3+) Verver RJ, Wright JS, Ivanov MY
7002 - 7009	Discovery of a new class of stable gas-phase dianions: Mixed oxygen-carbon cluster OCn2- (n=5-19) Gnaser H, Dreuw A, Cederbaum LS
7010 - 7016	Electronic and geometric structures of Co2Cn- and V2Cn-: Initial growth mechanisms of late and early 3d transition-metal carbide clusters Tono K, Terasaki A, Ohta T, Kondow T
7017 - 7023	The van der Waals potential energy surfaces and structures of He-ICl and Ne-ICl clusters Prosmiti R, Cunha C, Villarreal P, Delgado-Barrio G
7024 - 7033	Rotary resonance recoupling for half-integer quadrupolar nuclei in solid-state nuclear magnetic resonance spectroscopy Wi SS, Logan JW, Sakellariou D, Walls JD, Pines A
7034 - 7040	Photodissociation of ethylbenzene and n-propylbenzene in a molecular beam Huang CL, Jiang JC, Lee YT, Ni CK
7041 - 7050	Millimeter-wave spectroscopy of the internal-rotation band of the He-HCN complex and the intermolecular potential energy surface Harada K, Tanaka K, Tanaka T, Nanbu S, Aoyagi M
7051 - 7054	Catalytic oxidation of hydrogen on free platinum clusters Andersson M, Rosen A
7055 - 7067	Prediction of absolute rate coefficients and product branching ratios for the C(P-3) plus allene reaction system Schranz HW, Smith SC, Mebel AM, Lin SH
7068 - 7076	Photodissociation of alkyl and aryl iodides and effect of fluorination: Analysis of proposed mechanisms and vertical excitations by spin-orbit ab initio study Ajitha D, Fedorov DG, Finley JP, Hirao K
7077 - 7082	Hydrogen transfer in photoexcited phenol/ammonia clusters by UV-IR-UV ion dip spectroscopy and ab initio molecular orbital calculations. I. Electronic transitions Ishiuchi S, Daigoku K, Saeki M, Sakai M, Hashimoto K, Fujii M
7083 - 7093	Hydrogen transfer in photo-excited phenol/ammonia clusters by UV-IR-UV ion dip spectroscopy and ab initio molecular orbital calculations. II. Vibrational transitions Ishiuchi S, Daigoku K, Saeki M, Sakai M, Hashimoto K, Fujii M
7094 - 7101	Semiclassical initial value representation description of molecular structure problems: An elongated dihydrogen ruthenium complex Torres L, Gelabert R, Gimenez X, Moreno M, Lluch JM
7102 - 7116	Hyperfine coupling and pseudorotational motion interaction in Na-3 Coudert LH, Ernst WE, Golonzka O
7117 - 7121	The field-ionization of near-dissociation ion-pair states of I-2 Ridley T, de Vries M, Lawley KP, Wang S, Donovan RJ
7122 - 7127	Calculated scattering length for spin-polarized metastable helium Gadea FX, Leininger T, Dickinson AS
7128 - 7136	A density functional theory study of phosphorescence and triplet-triplet absorption for nonlinear absorption chromophores Nguyen KA, Kennel J, Pachter R
7137 - 7146	Canonical parallel tempering simulations of Ar-n-HF clusters (n=1 -> 12): Thermodynamic properties and the redshift as a function of temperature Skone JH, Curotto E
7147 - 7152	What to do about unpaired electrons? A hydrocarbon hexaradical with three Closs diradicals linked by 1,3,5-trimethylbenzene as ferromagnetic coupler Schuurman MS, Pak C, Schaefer HF
7153 - 7161	Bonding in the oxo ferrous iron species: A complete active-space self-consistent-field theory verification of the molecular-oxygen-like pattern Zilberberg I, Gora RW, Zhidomirov GM, Leszczynski J
7162 - 7168	High resolution spectroscopy of carboxylic acid in the gas phase: Observation of proton transfer in (DCOOH)(2) Madeja F, Havenith M
7169 - 7179	Intermolecular potentials and second virial coefficients of the water-neon and water-argon complexes Hodges MP, Wheatley RJ, Harvey AH
7180 - 7197	Angular distributions and dichroism of photoelectrons ejected from fixed-in-space molecules of definite symmetry: Application to the C-2v symmetry group Kuznetsov VV, Cherepkov NA, Fecher GH, Schonhense G
7198 - 7206	Photodissociation of the vinoxy radical through conical, and avoided, intersections Matsika S, Yarkony DR
7207 - 7221	Global fluid phase behavior in binary mixtures of rodlike and platelike molecules Varga S, Galindo A, Jackson G
7222 - 7232	Coherent population transfer in molecules coupled with a dissipative environment by an intense ultrashort chirped pulse Fainberg BD, Gorbunov VA
7233 - 7244	Molecular dynamics study of phase transitions in Xe Belonoshko AB, LeBacq O, Ahuja R, Johansson B
7245 - 7253	Vibrational line broadening in the solid system N-2-Kr: A molecular dynamics study Lotz HT, Michels JPJ, Schouten JA
7254 - 7258	Molecular exchange and its influence on the condensation coefficient Meland R
7259 - 7265	Pattern formation arising from interactions between Turing and wave instabilities Yang LF, Dolnik M, Zhabotinsky AM, Epstein IR
7266 - 7278	Excitation energies of a molecule close to a metal surface Corni S, Tomasi J
7279 - 7283	Positronium trapping in small voids: Influence of their shape on positron annihilation results Consolati G
7284 - 7294	Wetting in ternary mixtures - with and without amphiphiles Schilling T, Gompper G
7295 - 7305	Ab initio density functional investigation of the (001) surface of mordenite Bucko T, Benco L, Demuth T, Hafner J
7306 - 7312	Swelling and stress-relaxation of poly(N-isopropylacrylamide) gels in the collapsed state Takigawa T, Ikeda T, Takakura Y, Masuda T
7313 - 7318	Electronic structures of promising photocatalysts InMO4 (M=V, Nb, Ta) and BiVO4 for water decomposition in the visible wavelength region Oshikiri M, Boero M, Ye JH, Zou ZG, Kido G
7319 - 7328	Fluctuations and bistability in a "hybrid" atomistic model for CO oxidation on nanofacets: An effective potential analysis Liu DJ, Evans JW
7329 - 7334	Spatiotemporal patterns on cylindrical surfaces due to convection, conduction, and reaction Nekhamkina O, Savin I, Sheintuch M
7335 - 7341	Field-independent grating formation rate in a photorefractive polymer composite sensitized by CdSe quantum dots Binks DJ, West DP, Norager S, O'Brien P
7342 - 7349	Molecular simulation study of the c(4x2) superlattice structure of alkanethiol self-assembled monolayers on Au(111) Zhang LZ, Goddard WA, Jiang SY
7350 - 7356	Delayed fluorescence of a poly (p-phenylenevinylene) derivative: Triplet-triplet annihilation versus geminate pair recombination Gerhard A, Bassler H
7357 - 7363	Equilibrium phase behavior of polyethylene oxide and of its mixtures with tetrahydronaphthalene or/and poly(ethylene oxide-block-dimethylsiloxane) Madbouly SA, Wolf BA
7364 - 7372	Cooling rate dependence of the glass transition temperature of polymer melts: Molecular dynamics study Buchholz J, Paul W, Varnik F, Binder K
7373 - 7380	Temperature evolution of thermoreversible polymer gel electrolytes LiClO4/ethylene carbonate/poly(acrylonitrile) Nicotera I, Oliviero C, Ranieri G, Spadafora A, Castriota M, Cazzanelli E
7381 - 7388	Electrostatic free energy calculations using the generalized solvent boundary potential method Banavali NK, Im W, Roux B
7389 - 7389	Nonlinear relaxation of polarization and optical susceptibility of dielectric particles under sudden change of external field direction (vol 116, pg 7424, 2002) Jones RB
7390 - 7390	Dynamic fragility in polymers: A comparison in isobaric and isochoric conditions (vol 116, pg 3925, 2002) Huang DH, Colucci DM, McKenna GB