Journal of Chemical Physics

Journal of Chemical Physics, Vol.121, No.5 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (48 articles)

2013 - 2015	Isomer abundance of small carbon clusters formed in buffer He gas Sheng Y, Ning XJ, Li P
2016 - 2019	Bounds to average interelectronic angles in Hartree-Fock theory of atoms Koga T, Matsuyama H
2020 - 2029	Few-states models for three-photon absorption Cronstrand P, Norman P, Luo Y, Agren H
2030 - 2036	Conjugate-gradient optimization method for orbital-free density functional calculations Jiang H, Yang WT
2037 - 2047	Exact decoupling of the Dirac Hamiltonian. I. General theory Reiher M, Wolf A
2048 - 2057	Thermal decomposition of peroxy acetyl nitrate CH3C(O)OONO2 von Ahsen S, Willner H, Francisco JS
2058 - 2066	Classical trajectory calculations of intramolecular vibrational energy redistribution. I. Methanol-water complex Yamamoto N, Nishino Y, Miyoshi E
2067 - 2070	Classical trajectory calculations of intramolecular vibrational energy redistribution. II. Phenol-water complex Yamamoto N, Miyoshi E
2071 - 2084	Calculation of converged rovibrational energies and partition function for methane using vibrational-rotational configuration interaction Chakraborty A, Truhlar DG, Bowman JM, Carter S
2085 - 2093	Isomeric interconversion in the linear Cl--HD anion complex Wilson RL, Loh ZM, Wild DA, Bieske EJ, Buchachenko AA
2094 - 2104	Replacement equivalence of H- and argon in small (Ar)(n)H- clusters from optimized structure calculations Sebastianelli F, Baccarelli I, Di Paola C, Gianturco FA
2105 - 2116	Excited state electronic structures and dynamics of NOCl: A new potential function set, absorption spectrum, and photodissociation mechanism Yamashita T, Kato S
2117 - 2124	Preparation and resolution of molecular states by coherent sequences of phase-locked ultrashort laser pulses Ramos-Sanchez S, Romero-Rochin V
2125 - 2136	First principles simulation of the UV absorption spectrum of ethylene using the vertical Franck-Condon approach Hazra A, Chang HH, Nooijen M
2137 - 2143	High-resolution kinetic energy release distributions and dissociation energies for fullerene ions C-n(+), 42 <= n <= 90 Gluch K, Matt-Leubner S, Echt O, Concina B, Scheier P, Mark TD
2144 - 2150	Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches Batista ER, Martin RL, Hay PJ, Peralta JE, Scuseria GE
2151 - 2157	The Xe shielding surfaces for Xe interacting with linear molecules and spherical tops Sears DN, Jameson CJ
2158 - 2168	Vibrational and rotational dynamics of cyanoferrates in solution Sando GM, Zhong Q, Owrutsky JC
2169 - 2179	Phase behavior of n-alkanes in supercritical solution: A Monte Carlo study Virnau P, Muller M, MacDowell LG, Binder K
2180 - 2186	A Kirkwood-Buff derived force field for the simulation of aqueous guanidinium chloride solutions Weerasinghe S, Smith PE
2187 - 2198	Coupled reference interaction site model/simulation approach for thermochemistry of solvation: Theory and prospects Freedman H, Truong TN
2199 - 2207	Theoretical calculations of effective exchange integrals by spin projected and unprojected broken-symmetry methods. III. Cluster models of three-dimensional KNiF3 solid Onishi T, Yamaguchi K
2208 - 2214	Photodissociation of diiodomethane in acetonitrile solution and fragment recombination into iso-diiodomethane studied with ab initio molecular dynamics simulations Odelius M, Kadi M, Davidsson J, Tarnovsky AN
2215 - 2227	Nuclear and electron spin relaxation in paramagnetic complexes in solution: Effects of the quantum nature of molecular vibrations Kruk D, Kowalewski J, Westlund PO
2228 - 2238	Optical linear response function with linear and diagonal quadratic electron-vibration coupling in mixed quantum-classical systems Toutounji M
2239 - 2245	The role of intermolecular polarization for the stability of lithium intercalation compounds of alpha- and beta-perylene Friedlein R, Crispin X, Suess C, Pickholz M, Salaneck WR
2246 - 2252	Dewetting at soft viscoelastic interfaces Carbone G, Persson BNJ
2253 - 2263	Photodissociation of ICN at the liquid/vapor interface of water Winter N, Benjamin I
2264 - 2271	A SPR and AFM study of the effect of surface heterogeneity on adsorption of proteins Huang YW, Gupta VK
2272 - 2277	Growth kinetics, structure, and morphology of para-quaterphenyl thin films on gold(111) Mullegger S, Salzmann I, Resel R, Hlawacek G, Teichert C, Winkler A
2278 - 2288	Vibrational effects in laser-driven molecular wires Lehmann J, Kohler S, May V, Hanggi P
2289 - 2304	Structure prediction of high-pressure phases for alkali metal sulfides Schon JC, Cancarevic Z, Jansen M
2305 - 2316	Motion of spheres along a fluid-gas interface Cichocki B, Ekiel-Jezewska ML, Nagele G, Wajnryb E
2317 - 2325	Atomistic mechanisms for the (1x1)reversible arrow hex surface phase transformations of Pt(100) van Beurden P, Kramer GJ
2326 - 2336	Ab initio study of small graphitic cones with triangle, square, and pentagon apex Compernolle S, Kiran B, Chibotaru LF, Nguyen MT, Ceulemans A
2337 - 2347	Spectroscopic study of J aggregates of amphiphilic merocyanine dyes formed in their pure Langmuir films Ikegami K
2348 - 2355	Li intercalation in TiO2 anatase: Raman spectroscopy and lattice dynamic studies Smirnov M, Baddour-Hadjean R
2356 - 2366	The essential role of H-F substitution in the electron-phonon interactions and electron transfer in the negatively charged acenes Kato T, Yamabe T
2367 - 2375	Polyelectrolyte shells of copolymer micelles in aqueous solutions: A Monte Carlo study Uhlik F, Limpouchova Z, Jelinek K, Prochazka K
2376 - 2380	High frequency acoustic excitations in ordered diblock copolymer studied by inelastic x-ray scattering Kriegs H, Steffen W, Fytas G, Monaco G, Dreyfus C, Fragouli P, Pitsikalis M, Hadjichristidis N
2381 - 2389	The evolution dynamics of model proteins Tiana G, Dokholyan NV, Broglia RA, Shakhnovich EI
2390 - 2402	Thermodynamics of soft anisotropic contact lines Rey AD
2403 - 2411	Comparison of molecular dynamics with hybrid continuum-molecular dynamics for a single tethered polymer in a solvent Barsky S, Delgado-Buscalioni R, Coveney PV
2412 - 2421	Interplay of secondary structures and side-chain contacts in the denatured state of BBA1 Wen EZ, Luo R
2422 - 2427	Free volume properties of a linear soft polymer: A computer simulation study Sega M, Jedlovszky P, Medvedev NN, Vallauri R
2428 - 2435	Oppositely charged colloidal binary mixtures: A colloidal analog of the restricted primitive model Caballero JB, Puertas AM, Fernandez-Barbero A, de las Nieves FJ
2436 - 2444	Biomolecular free energy profiles by a shooting/umbrella sampling protocol, "BOLAS" Radhakrishnan R, Schlick T
2445 - 2454	Optically nonlinear energy transfer in light-harvesting dendrimers Andrews DL, Bradshaw DS