Journal of Chemical Physics

Journal of Chemical Physics, Vol.110, No.16 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (63 articles)

7607 - 7609	Characterization of the I-3 radical by anion photoelectron spectroscopy Taylor TR, Asmis KR, Zanni MT, Neumark DM
7610 - 7621	Jastrow corrected time-dependent self-consistent field approximation Wilkie J, Ratner MA, Gerber RB
7622 - 7626	Uniform J-shifting approach for calculating reaction rate constant Zhang DH, Zhang JZH
7627 - 7638	Nuclear magnetic shieldings in solution: Gauge invariant atomic orbital calculation using the polarizable continuum model Cammi R, Mennucci B, Tomasi J
7639 - 7649	Diffusion-assisted long-range reactions in confined systems: Projection operator approach Seki K, Barzykin AV, Tachiya M
7650 - 7657	Gaussian-3 theory using density functional geometries and zero-point energies Baboul AG, Curtiss LA, Redfern PC, Raghavachari K
7658 - 7666	Coherent stabilization of zero-electron-kinetic-energy states Bellomo P, Stroud CR
7667 - 7676	Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton Wilson AK, Woon DE, Peterson KA, Dunning TH
7677 - 7688	Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systems Govind N, Wang YA, Carter EA
7689 - 7698	Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance Wolff SK, Ziegler T, van Lenthe E, Baerends EJ
7699 - 7706	The A (II)-I-3 state of SO Elks JMF, Western CM
7707 - 7716	Stereodynamics of the vibrational channel O(D-1)+H2O -> OH(v '=2)+OH Tsurumaki H, Fujimura Y, Kajimoto O
7717 - 7732	Experimental and theoretical study of line mixing in methane spectra. I. The N-2-broadened nu(3) band at room temperature Pieroni D, Nguyen-Van-Thanh, Brodbeck C, Claveau C, Valentin A, Hartmann JM, Gabard T, Champion JP, Bermejo D, Domenech JL
7733 - 7744	Temperature, pressure, and perturber dependencies of line-mixing effects in CO2 infrared spectra. III. Second order rotational angular momentum relaxation and Coriolis effects in Pi <-Sigma bands Hartmann JM, Rodrigues R, Nguyen-Van-Thanh, Brodbeck C, Boulet C, Le Doucen R, Lacome N, Bonamy L
7745 - 7755	Ab initio potential energy surfaces for He-Cl-2, Ne-Cl-2, and Ar-Cl-2 Cybulski SM, Holt JS
7756 - 7769	Theoretical study on quantum control of photodissociation and photodesorption dynamics by femtosecond chirped laser pulses Mishima K, Yamashita K
7770 - 7778	Structural transition in hot small clusters Zhukhovitskii DI
7779 - 7788	Benchmark enthalpies of formation and binding energies of proton-bound pairs between HCN and HCN, NH3, H2O, and HF Mayer PM
7789 - 7795	Global nine-dimensional potential energy surface for the H-5 system. I. Ab initio multiple reference single and double excitation configuration interaction computations Aguado A, Tablero C, Paniagua M
7796 - 7801	Global nine-dimensional potential energy surface for the H-5 system. II. Fit to an analytical expression Tablero C, Aguado A, Paniagua M
7802 - 7810	Ab initio investigation of the vibronic spectrum involving the two lowest-lying electronic states of HCCO Schafer B, Peric M, Engels B
7811 - 7820	State-to-state rate coefficients for H+H-2 Mandy ME, Martin PG
7821 - 7831	Experimental and theoretical determination of the magnetic dipole transition moment for the Br(4p(5))(P-2(1/2)<- P-2(3/2)) fine-structure transition and the quantum yield of Br(P-2(1/2)) from the 193 nm photolysis of BrCN He G, Seth M, Tokue I, Macdonald RG
7832 - 7845	Intermolecular forces from density functional theory. III. A multiproperty analysis for the Ar(S-1)-CO((1)Sigma) interaction Gianturco FA, Paesani F, Laranjeira MF, Vassilenko V, Cunha MA
7846 - 7857	Electronic isomers in [(CO2)(n)ROH](-) cluster anions. I. Photoelectron spectroscopy Tsukuda T, Saeki M, Kimura R, Nagata T
7858 - 7870	Kinetic-energy dependence of competitive spin-allowed and spin-forbidden reactions: V++CS2 Rue C, Armentrout PB, Kretzschmar I, Schroder D, Harvey JN, Schwarz H
7871 - 7883	One-electron pseudopotential study of NanFn-1 clusters (2 <= n <= 29). I. Electronic and structural properties of the ground state Durand G, Giraud-Girard J, Maynau D, Spiegelmann F
7884 - 7892	One-electron pseudopotential study of NanFn-1 clusters (2 <= n <= 29). II. Absorption spectra, spectral signature, and classification Durand G, Spiegelmann F, Poncharal P, Labastie P, L'Hermite JM, Sence M
7893 - 7908	An ab initio study of the torsional-puckering pseudorotation in the cyclic water pentamer Graf S, Mohr W, Leutwyler S
7909 - 7916	Exponentially correlated Gaussian functions in variational calculations: Energy expectation values in the ground state helium dimer Komasa J
7917 - 7925	Photogeneration of atomic hydrogen in rare gas matrices Eloranta J, Vaskonen K, Kunttu H
7926 - 7934	Kinetic mechanism for condensation from supersaturated vapors that incorporate high levels of dimers Bauer SH, Zhang YX, Wilcox CF
7935 - 7942	Dielectric constant of water at high electric fields: Molecular dynamics study Yeh IC, Berkowitz ML
7943 - 7950	Effect of molecular shape and electrostatic interactions on the water layer around polar and apolar groups in solution Sidhu KS, Goodfellow JM, Turner JZ
7951 - 7959	Variational transition state theory of vapor phase nucleation Schenter GK, Kathmann SM, Garrett BC
7960 - 7965	Vibrational contributions to solute molecular properties obtained through a semiclassical model employing ellipsoidal cavities Norman P, Macak P, Luo Y, Agren H
7966 - 7976	Strong external field effects on electronic dephasing of molecular transitions in condensed media Morillo M, Cukier RI
7977 - 7982	High-resolution N-14 NMR in polycrystalline solids Konstantin E, Fung BM
7983 - 7992	Fivefold symmetric homonuclear dipolar recoupling in rotating solids: Application to double quantum spectroscopy Hohwy M, Rienstra CM, Jaroniec CP, Griffin RG
7993 - 7999	Transport coefficients of electrolyte solutions from Smart Brownian dynamics simulations Jardat M, Bernard O, Turq P, Kneller GR
8000 - 8011	Structural study of supercritical water. II. Computer simulations Matubayasi N, Wakai C, Nakahara M
8012 - 8018	Simulation of volume polarization in reaction field theory Chipman DM
8019 - 8031	Comparison of different water models from ambient to supercritical conditions: A Monte Carlo simulation and molecular Ornstein-Zernike study Jedlovszky P, Richardi J
8032 - 8044	Dynamic density functional theory of fluids Marconi UMB, Tarazona P
8045 - 8059	Ethanol force fields: A molecular dynamics study of polarization effects on different phases Gonzalez MA, Enciso E, Bermejo FJ, Bee M
8060 - 8069	Electronic and vibrational structure of thin films of bithiophene: Undoped and alkali-doped states Schatzmayr M, Koller G, Kardinal I, Ramsey MG, Stafstrom S, Netzer FP
8070 - 8079	Structure, thermodynamics, and dynamics of the liquid/vapor interface of water/dimethylsulfoxide mixtures Benjamin I
8080 - 8083	Toward a universal extinction spectrum of self-affine silver colloid clusters: Experiment and simulation Vlckova B, Douketis C, Moskovits M, Shalaev VM, Markel VA
8084 - 8089	Interfacial tension behavior of binary and ternary mixtures of partially miscible Lennard-Jones fluids: A molecular dynamics simulation Diaz-Herrera E, Alejandre J, Ramirez-Santiago G, Forstmann F
8090 - 8097	Comparison of atomistic simulations and pseudopotential calculations of the MgO{100}/Ag{100} and MgO{110}/Ag{110} interfaces Purton JA, Bird DM, Parker SC, Bullett DW
8098 - 8103	Inelastic scattering of atoms and molecules from liquid crystal surfaces Waclawik ER, Goh MC, Donaldson DJ
8104 - 8111	Investigations of pH-dependent domain structure of lead arachidate Langmuir-Blodgett films by means of x-ray specular and diffuse scattering and atomic force microscopy Geue T, Schultz M, Englisch U, Stommer R, Pietsch U, Meine K, Vollhardt D
8112 - 8118	Sample morphology and porosity in electron stimulated desorption: N-2* from N-2 adsorbed onto glassy and crystalline n-hexane Vichnevetski E, Cloutier P, Sanche L
8119 - 8128	Dynamics of front propagation in the catalytic CO oxidation on Pt(100) Chavez F, Vicente L, Perera A, Moreau M
8129 - 8138	Structure of dipolar liquids near charged solid surfaces: A nonlinear theory based on a density functional approach and Monte Carlo simulations Das D, Senapati S, Chandra A
8139 - 8149	Trajectory dependence of scattered Ne+ and recoiled S- ion fractions from the Cd- and S-terminated CdS{0001} surfaces Houssiau L, Rabalais JW, Wolfgang J, Nordlander P
8150 - 8154	Temperature dependence of amplitudes of libration motion of guest spin-probe molecules in organic glasses Paschenko SV, Toropov YV, Dzuba SA, Tsvetkov YD, Vorobiev AK
8155 - 8160	Nuclear magnetic resonance proton dipolar order relaxation in the selectively deuterated nematic para-azoxyanizole Mensio O, Zamar RC, Pusiol DJ, Becker S
8161 - 8175	Exciton-scaling and optical excitations of self-similar phenylacetylene dendrimers Poliakov EY, Chernyak V, Tretiak S, Mukamel S
8176 - 8188	Molecular dynamics of strongly coupled multichain Coulomb polymers in pure and salt-added Langevin fluids Tanaka M, Grosberg AY, Tanaka T
8189 - 8196	Effective interaction between hard sphere colloidal particles in a polymerizing Yukawa solvent Gee RH, Henderson D, Kovalenko A
8197 - 8204	Model for the electrorheological effect in flowing polymeric nematics Rodriguez RF, Reyes JA, Manero O
8205 - 8206	On the use of algebraic approximants to sum divergent series for Fermi resonances in vibrational spectroscopy Goodson DZ, Sergeev AV