Journal of Chemical Physics

Journal of Chemical Physics, Vol.115, No.20 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (56 articles)

9103 - 9109	A practical method for the use of curvilinear coordinates in calculations of normal-mode-projected displacements and Duschinsky rotation matrices for large molecules Reimers JR
9110 - 9112	The pair density functional of the kinetic energy and its simple scaling property Levy M, Ziesche P
9113 - 9125	Polarization consistent basis sets: Principles Jensen F
9126 - 9135	Right-angle wiggling electron paramagnetic resonance spectroscopy Eichel RA, Schweiger A
9136 - 9143	Interfacing relativistic and nonrelativistic methods. IV. One-and two-electron scalar approximations Dyall KG
9144 - 9148	The Poisson equation in density fitting for the Kohn-Sham Coulomb problem Manby FR, Knowles PJ, Lloyd AW
9149 - 9159	A unified scheme for ab initio molecular orbital theory and path integral molecular dynamics Shiga M, Tachikawa M, Miura S
9160 - 9164	Modification of nonrelativistic Gaussian basis sets for relativistic calculations Tatewaki H, Mochizuki Y, Koga T, Karwowski J
9165 - 9168	Self-consistent Ornstein-Zernike approximation compared with Monte Carlo results for two-dimensional lattice gases Andresen NU, Borge A, Hoye JS
9169 - 9183	Calculating free energies using average force Darve E, Pohorille A
9184 - 9208	Hyperspherical harmonics for tetraatomic systems Wang DS, Kuppermann A
9209 - 9222	Quantum-mechanical reaction rate constants from centroid molecular dynamics simulations Geva E, Shi Q, Voth GA
9223 - 9232	Distance and entropy for density matrices Harriman JE
9233 - 9242	Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials Wilson PJ, Bradley TJ, Tozer DJ
9243 - 9254	Role of molecular distortions in the spin-orbit coupling between the singlet and triplet states of the 4 pi electron systems C4H4, C5H5+, and C3H3- Shiota Y, Kondo M, Yoshizawa K
9255 - 9259	Ionization potentials, electron affinities, and vibrational frequencies of Ge-n (n=5-10) neutrals and charged ions from density functional theory Li SD, Zhao ZG, Wu HS, Jin ZH
9260 - 9265	I-H2O and its neutral precursors: Similarities and differences Kowal M, Gora RW, Roszak S, Leszczynski J
9266 - 9287	Four wave mixing spectroscopy for a multilevel system Sung JY, Silbey RJ
9288 - 9297	Wet electrons and how to dry them Beyer MK, Fox BS, Reinhard BM, Bondybey VE
9298 - 9310	Ab initio study of spectroscopic and radiative characteristics of ion-pair states of the Cl-2 molecule Kokh DB, Alekseyev AB, Buenker RJ
9311 - 9319	Re-analysis of the ultraviolet absorption spectrum of ozone O'Keeffe P, Ridley T, Lawley KP, Donovan RJ
9320 - 9330	Ab initio potential energy surfaces for excited states of the NO2+ molecular ion and for the reaction of N+ with O-2 Hirst DM
9331 - 9339	High-resolution infrared spectroscopic determination of the n nu(+/- n)(5) vibrational energies of HCCN and DCCN Hung PY, Sun F, Hunt NT, Burns LA, Curl RF
9340 - 9345	Site-site mode-coupling theory for the shear viscosity of molecular liquids Yamaguchi T, Hirata F
9346 - 9351	Intermolecular forces and conformational change upon crystallization: The case of phosphorobenzopyrane derivatives Rybarczyk-Pirek AJ, Zgierski MZ
9352 - 9360	Vibrational relaxation of the free terminal hydroxyl stretch in methanol oligomers: Indirect pathway to hydrogen bond breaking Levinger NE, Davis PH, Fayer MD
9361 - 9369	Femtosecond photolysis of aqueous HOCl Thomsen CL, Madsen D, Poulsen JA, Thogersen J, Jensen SJK, Keiding SR
9370 - 9381	Theory of thermal conductivity of dense simple fluids Rah K, Eu BC
9382 - 9392	Emission spectra and trends for 4fn-15d <-> 4fn transitions of lanthanide ions: Experiment and theory van Pieterson L, Wegh RT, Meijerink A, Reid MF
9393 - 9400	Site-selective laser spectroscopy of 4f(n)-4f(n-1)5d transitions in CaF2 : Pr3+ with F-, D-, H-, Li+, or Na+ charge compensation van Pieterson L, Dullens RPA, Peijzel PS, Meijerink A, Jones GD
9401 - 9409	The influence of molecular shape on chemical reaction thermodynamics Ben-Amotz D, Omelyan IP
9410 - 9413	On the relationship between two-body and three-body interactions from nonequilibrium molecular dynamics simulation Marcelli G, Todd BD, Sadus RJ
9414 - 9420	The structure and dynamics of doubly occupied Ar hydrate Itoh H, Tse JS, Kawamura K
9421 - 9426	Toward an anisotropic atom-atom model for the crystalline phases of the molecular S-8 compound Pastorino C, Gamba Z
9427 - 9433	Isotropic Raman scattering of HF in dense gas and liquid SF6: Study of the motional narrowing effect Padilla A, Perez J, Hernandez AC
9434 - 9443	Crystallization and melting in the Lennard-Jones system: Equilibration, relaxation, and long-time dynamics of the moving interface Tepper HL, Briels WJ
9444 - 9462	Electron transfer through fluctuating bridges: On the validity of the superexchange mechanism and time-dependent tunneling matrix elements Skourtis SS, Archontis G, Xie Q
9463 - 9472	Selective laser desorption of ionic surfaces: Resonant surface excitation of KBr Hess WP, Joly AG, Gerrity DP, Beck KM, Sushko PV, Shluger AL
9473 - 9476	Interaction of F-2 excimer laser pulses with hydroxy groups in SiO2 glass: Hydrogen bond formation and bleaching of vacuum ultraviolet absorption edge Kajihara K, Ikuta Y, Hirano M, Ichimura T, Hosono H
9477 - 9483	Photoreactions of water and carbon at 90 K Chakarov DV, Gleeson MA, Kasemo B
9484 - 9489	Intramolecular charge transfer of pi-conjugated push-pull systems in terms of polarizability and electronegativity Lee JY, Kim KS, Mhin BJ
9490 - 9495	Desorption of polyatomic molecules from the Pt(111) surface by femtosecond laser radiation Cai L, Xiao XD, Loy MMT
9496 - 9502	Pressure-induced structural phase transition of dense droplet microemulsions studied by small-angle x-ray scattering Seto H, Nagao M, Kawabata Y, Takeda T
9503 - 9512	Absolute intensity measurements of the optical second-harmonic response of metals from 0.9 to 2.5 eV Matranga C, Guyot-Sionnest P
9513 - 9518	Thermal reduction of activation energy of tricyclohexylphosphine on a rhodium crystal surface Sadreev AF, Sukhinin YV, Uvdal K, Pohl A
9519 - 9527	Diffusion of inert gases in silica sodalite: Importance of lattice flexibility Kopelevich DI, Chang HC
9528 - 9535	Non-Heisenberg magnetic behavior of a triangular bridged heterometallic Fe-2(III)Co(II) complex: Evidence of strong orbital contributions Tsukerblat BS, Palii AV, Mirovitskii VY, Ostrovsky SM, Turta K, Jovmir T, Shova S, Bartolome J, Evangelisti M, Filoti G
9536 - 9546	Polymer-polymer interaction parameters for homopolymers and copolymers from light scattering and phase separation experiments in a common solvent Posharnowa N, Schneider A, Wunsch M, Kuleznew V, Wolf BA
9547 - 9551	Fusion pathways of vesicles: A Brownian dynamics simulation Noguchi H, Takasu M
9552 - 9556	On the anisotropic intermolecular potential of biaxial apolar solutes in nematic solvents: Monte Carlo predictions and experimental data Celebre G
9557 - 9562	Trap influenced properties of the delayed luminescence in thin solid films of the conjugated polymer poly(9,9-di(ethylhexyl)fluorene) Rothe C, Guentner R, Scherf U, Monkman AP
9563 - 9577	Dynamics of bicontinuous microemulsion phases with and without amphiphilic block-copolymers Mihailescu M, Monkenbusch M, Endo H, Allgaier J, Gompper G, Stellbrink J, Richter D, Jakobs B, Sottmann T, Farago B
9578 - 9584	Kinetic aspects of the coil-stretch transition of polymer chains in dilute solution under extensional flow Cifre JGH, de la Torre JG
9585 - 9593	Random growth statistics of long-chain single molecule poly-(p-phenylene vinylene) Claudio GC, Bittner ER
9594 - 9600	Diffusion-influenced reversible energy transfer reactions between polymers Park PJ, Lee S
9601 - 9606	S-1 similar to > T-1 intersystem crossing in pi-conjugated organic polymers Burrows HD, de Melo JS, Serpa C, Arnaut LG, Monkman AP, Hamblett I, Navaratnam S