Journal of Chemical Physics

Journal of Chemical Physics, Vol.119, No.12 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (70 articles)

5773 - 5781	Moller-Plesset perturbation theory for vibrational wave functions Christiansen O
5782 - 5788	A rate constant expression for charge transfer through fluctuating bridges Troisi A, Nitzan A, Ratner MA
5789 - 5794	Corrections to Slater exchange potential in terms of Dirac idempotent density matrix: With an approximate application to Be-like positive atomic ions for large atomic number Howard IA, March NH
5795 - 5804	Quasiclassical and semiclassical wave-packet dynamics in periodic potentials Balzer B, Dilthey S, Stock G, Thoss M
5805 - 5817	A new method for solving the quantum hydrodynamic equations of motion Kendrick BK
5818 - 5827	Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution Cammi R, Frediani L, Mennucci B, Ruud K
5828 - 5833	Generalized transition state theory in terms of the potential of mean force Schenter GK, Garrett BC, Truhlar DG
5834 - 5841	Temperature-dependent Raman spectra of triaminotrinitrobenzene: Anharmonic mode couplings in an energetic material McGrane SD, Shreve AP
5842 - 5847	Observation and control of dissociating and autoionizing Rydberg electron wave packets in NO Minns RS, Verlet JRR, Watkins LJ, Fielding HH
5848 - 5859	A quasiclassical trajectory study of the reaction OH plus CO -> H+CO2 Lakin MJ, Troya D, Schatz GC, Harding LB
5860 - 5866	Attractive and repulsive interactions in the inelastic scattering of NO by Ar: A comparison between classical trajectory and close-coupling quantum mechanical results Aoiz FJ, Verdasco JE, Herrero VJ, Rabanos VS, Alexander MA
5867 - 5873	Exact quantum mechanical calculations of rovibrational energy levels of hydrogen peroxide (HOOH) Lin SY, Guo H
5874 - 5881	He-*(2(3)S) Penning ionization of H2S. I. Theoretical Franck-Condon factors for the H2S((X)over-tilde(1)A(1),v(')=0)-> H2S+((X)over-tilde(2)B(1),(A)over-tilde (2)A(1)) ionization and H2S+((A)over-tilde-(X)over-tilde) transition Tokue I, Yamasaki K, Nanbu S
5882 - 5888	He-*(2(3)S) penning ionization of H2S. II. Formation of the SH+(A(3)Pi) and H2S+((A)over-tilde(2)A(1)) ions Tokue I, Yamasaki K, Nanbu S
5889 - 5900	Potential energy surfaces for the uranium hydriding reaction Balasubramanian K, Siekhaus WJ, McLean W
5901 - 5906	Control of a collision complex via a conical intersection Geppert D, Hofmann A, de Vivie-Riedle R
5907 - 5917	Structure and properties of the weakly bound cyclic trimer (H2O)(2)HBr observed by rotational spectroscopy Kisiel Z, Pietrewicz BA, Desyatnyk O, Pszczolkowski L, Struniewicz I, Sadlej J
5918 - 5922	Raman spectra of P-4 at low temperatures Ostmark H, Wallin S, Hore N, Launila O
5923 - 5932	An effective model for the X (2)A(1)-A B-2(2) conical intersection in NO2 Joyeux M, Jost R, Lombardi M
5933 - 5942	Ground- and excited state proton transfer and tautomerization in 7-hydroxyquinoline center dot(NH3)(n) clusters: Spectroscopic and time resolved investigations Bach A, Tanner C, Manca C, Frey HM, Leutwyler S
5943 - 5948	High-resolution photoelectron spectroscopy of HI and DI: Experimental and theoretical analysis of the A(2)Sigma(+) ion system Yencha AJ, Baltzer P, Cormack AJ, Li Y, Liebermann HP, Alekseyev AB, Buenker RJ
5949 - 5954	Why is Al11B2- not a magic number in TOF-MS? Wan J, Fournier R
5955 - 5964	Calculations of the electronic structure of 3d transition metal dimers with projector augmented plane wave method Valiev M, Bylaska EJ, Weare JH
5965 - 5980	From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia Boese AD, Chandra A, Martin JML, Marx D
5981 - 5987	Ab initio investigation of the ground state properties of PO, PO+, and PO- Metropoulos A, Papakondylis A, Mavridis A
5988 - 5994	The accuracy of density functionals for electric field gradients. Test calculations for ScX, CuX and GaX (X=F, Cl, Br, I, H and Li) Bast R, Schwerdtfeger P
5995 - 6002	A critical analysis of the ground and excited electronic states of transition metal nitrides using the relativistic effective Hamiltonian method Chaudhuri RK, Freed KF
6003 - 6016	A statistical, ab initio, quantum mechanical study of the photolysis and final state distributions of singlet ketene Cole JP, Balint-Kurti GG
6017 - 6031	Ketene photodissociation in the wavelength range 193-215 nm: The H atom production channel Feltham EJ, Qadiri RH, Cottrill EEH, Cook PA, Cole JP, Balint-Kurti GG, Ashfold MNR
6032 - 6043	Density fluctuations in the intermediate glass-former glycerol: A Brillouin light scattering study Comez L, Fioretto D, Scarponi F, Monaco G
6044 - 6052	Solvation of excess electrons in supercritical ammonia Rodriguez J, Skaf MS, Laria D
6053 - 6056	Molecular dynamics investigation on liquid-liquid phase change in carbon with empirical bond-order potentials Kum O, Ree FH, Stuart SJ, Wu CJ
6057 - 6067	Effects of supercritical clustering and selective confinement on reaction equilibrium: A molecular simulation study of the esterification reaction Turner CH, Gubbins KE
6068 - 6072	Structural and dynamical properties of Co(III) in aqueous solution: Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation Kritayakornupong C, Plankensteiner K, Rode BM
6073 - 6082	A time correlation function theory for the fifth order Raman response function with applications to liquid CS2 DeVane R, Ridley C, Space B, Keyes T
6083 - 6091	Effect of polarizability of halide anions on the ionic solvation in water clusters Yoo S, Lei YA, Zeng XC
6092 - 6099	Hydrogen fluoride phase behavior and molecular structure: Ab initio derived potential models Wierzchowski SJ, Kofke DA
6100 - 6110	Vibrational modeling of the thermodynamic properties of magnetite (Fe3O4) at high pressure from Raman spectroscopic study Shebanova ON, Lazor P
6111 - 6118	Quantitative study of the encapsulation of glucose oxidase into multilamellar vesicles and its effect on enzyme activity Olea D, Faure C
6119 - 6131	Temperature and solvent dependence of vibrational relaxation of tri-iodide: A simulation study Zhang FS, Lynden-Bell RM
6132 - 6142	Structure and dynamics of hexafluoroisopropanol-water mixtures by x-ray diffraction, small-angle neutron scattering, NMR spectroscopy, and mass spectrometry Yoshida K, Yamaguchi T, Adachi T, Otomo T, Matsuo D, Takamuku T, Nishi N
6143 - 6149	Quantum chemical study of the lanthanide bond length contraction on Ln(3+)-doped Cs2NaYCl6 crystals (Ln=Ce to Lu) Ordejon B, Seijo L, Barandiaran Z
6150 - 6156	Dielectric hole burning: Signature of dielectric and thermal relaxation time heterogeneity Jeffrey KR, Richert R, Duvvuri K
6157 - 6165	Interactions and kinetic arrest in an adhesive hard-sphere colloidal system Pontoni D, Finet S, Narayanan T, Rennie AR
6166 - 6183	Kinetics of boiling in binary liquid-gas solutions: Comparison of different approaches Schmelzer JWP, Baidakov VG, Boltachev GS
6184 - 6193	How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study Hardy EH, Muller MG, Vogt PS, Bratschi C, Kirchner B, Huber H, Searles DJ
6194 - 6200	Hydrogen bonding between water and methanol studied by temperature-programmed time-of-flight secondary ion mass spectrometry Souda R, Kawanowa H, Kondo M, Gotoh Y
6201 - 6209	Interaction of H, O-2, and H2O with 3C-SiC surfaces Amy F, Chabal YJ
6210 - 6216	Accelerated molecular dynamics with the bond-boost method Miron RA, Fichthorn KA
6217 - 6231	Response of the bicontinuous cubic D phase in amphiphilic systems to compression or expansion Babin V, Ciach A
6232 - 6236	Adsorption induced hydrogen bonding by CH group Gao SW, Hahn JR, Ho W
6237 - 6244	Hyper-Rayleigh scattering and frequency dependence of the first molecular hyperpolarizability of a strong charge-transfer chromophore Wang CH, Lin YC, Tai OY, Jen AKY
6245 - 6252	The reduction of NO on Pt(100) by H-2 and CO studied with synchrotron x-ray photoelectron spectroscopy Rienks EDL, Bakker JW, Baraldi A, Carabineiro SAC, Lizzit S, Weststrate CJ, Nieuwenhuys BE
6253 - 6270	Internal segregation and side chain ordering in hairy-rod polypeptide monolayers at the gas/water interface: An x-ray scattering study Fukuto M, Heilmann RK, Pershan PS, Yu SJM, Soto CM, Tirrell DA
6271 - 6276	Effects of initial state preparation on the distance dependence of electron transfer through molecular bridges and wires Skourtis S, Nitzan A
6277 - 6281	Study of the interaction potential between He and a self-assembled monolayer of decanethiol Bracco G, Scoles G
6282 - 6289	Insight into association reactions on metal surfaces: Density-functional theory studies of hydrogenation reactions on Rh(111) Liu ZP, Hu P, Lee MH
6290 - 6295	Strong Jahn-Teller effect in the excited state: Anomalous temperature dependence of the zero-phonon line Hizhnyakov V, Boltrushko V, Kaasik H, Sildos I
6296 - 6301	Dynamics of a doped polymer at temperatures where the two-level system model of glasses fails: Study by single-molecule spectroscopy Naumov AV, Vainer YG, Bauer M, Kador L
6302 - 6313	Model for the translation-rotation coupling of molecular motion in water Faraone A, Liu L, Chen SH
6314 - 6323	Impact dynamics of molecular clusters on surfaces: Fragmentation patterns and anisotropic effects Tomsic A, Schroder H, Kompa KL, Gebhardt CR
6324 - 6334	The catalytic role of water in CO oxidation Gong XQ, Hu P, Raval R
6335 - 6340	Strong optical anisotropies of F16CuPc thin films studied by spectroscopic ellipsometry Alonso MI, Garriga M, Osso JO, Schreiber F, Barrena E, Dosch H
6341 - 6350	Non-nuclear maxima of the electron density on alkaline metals Luana V, Mori-Sanchez P, Costales A, Blanco MA, Pendas AM
6351 - 6353	Solvation of the hydronium ion at the water liquid/vapor interface Dang LX
6354 - 6360	Simulation study of the order formation dynamics in the melt crystallization of flexible chain molecules induced by rigid molecular nuclei Miura T, Kishi R, Mikami M
6361 - 6372	Modeling shear-induced phase transitions of binary polymer mixtures Jupp L, Kawakatsu T, Yuan XF
6373 - 6377	Fractal kinetics in drug release from finite fractal matrices Kosmidis K, Argyrakis P, Macheras P
6378 - 6387	Phase transitions within the isolated polymer molecule: Coupling of the polymer threading a membrane transition to the helix-random coil, the collapse, the adsorption, and the equilibrium polymerization transitions Di Marzio EA, Kasianowicz JJ
6388 - 6395	Transport coefficients of a mesoscopic fluid dynamics model Kikuchi N, Pooley CM, Ryder JF, Yeomans JM