Journal of Chemical Physics

Journal of Chemical Physics, Vol.120, No.1 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (61 articles)

1 - 4	Normal modes and frequencies from covariances in molecular dynamics or Monte Carlo simulations Strachan A
5 - 7	Transition from atomic to molecular adsorption of oxygen on tungsten monomer anion Stolcic D, Kim YD, Gantefor G
8 - 13	Dynamical multiple-time stepping methods for overcoming resonance instabilities Chin SA
14 - 17	A diffusion quantum Monte Carlo study of geometries and harmonic frequencies of molecules Lu SI
18 - 25	Density functional theory with alternative spin densities: Application to magnetic systems with localized spins Perez-Jimenez AJ, Perez-Jorda JM, Illas F
26 - 30	Long-time and unitary properties of semiclassical initial value representations Harabati C, Rost JM, Grossmann F
31 - 34	Improved convergence in block copolymer self-consistent field theory by Anderson mixing Thompson RB, Rasmussen KO, Lookman T
35 - 42	Fluid-like behavior of a one-dimensional granular gas Cecconi F, Diotallevi F, Marconi UMB, Puglisi A
43 - 50	The well-tempered auxiliary-field Monte Carlo Jacobi S, Baer R
51 - 66	Exact effective Hamiltonian theory. II. Polynomial expansion of matrix functions and entangled unitary exponential operators Siminovitch D, Untidt T, Nielsen NC
67 - 72	Fock space multireference coupled cluster calculations based on an underlying bivariational self-consistent field on Auger and shape resonances Sajeev Y, Mishra MK, Vaval N, Pal S
73 - 87	Towards an accurate representation of electrostatics in classical force fields: Efficient implementation of multipolar interactions in biomolecular simulations Sagui C, Pedersen LG, Darden TA
88 - 92	Radiative transition probabilities, lifetimes and dipole moments for the vibrational levels of the X (1)Sigma(+) ground state of (KRb)-K-39-Rb-85 Zemke WT, Stwalley WC
93 - 102	Theoretical study of the He-HF+ complex. I. The two asymptotically degenerate ground state potential energy surfaces Lotrich VF, Wormer PES, van der Avoird A
103 - 116	Theoretical study of the He-HF+ complex. II. Rovibronic states from coupled diabatic potential energy surfaces Dhont G, Zeimen WB, Groenenboom GC, van der Avoird A
117 - 122	Imaging the pair-correlated excitation function: The F+CH4 -> HF(v')+CH3 (nu=0) reaction Shiu W, Lin JJ, Liu KP, Wu M, Parker DH
123 - 128	Dissociation of multiply ionized isocyanic acid through electron impact Wang PQ, Vidal CR, Geith J, Klapotke TM, Fuss W
129 - 132	Low temperature pressure broadening of NH3 by D-2 Willey DR, Timlin RE, Ruggiero CD, Sulai IA
133 - 147	The dynamics of conformational isomerization in flexible biomolecules. I. Hole-filling spectroscopy of N-acetyl tryptophan methyl amide and N-acetyl tryptophan amide Dian BC, Longarte A, Winter PR, Zwier TS
148 - 157	The dynamics of conformational isomerization in flexible biomolecules. II. Simulating isomerizations in a supersonic free jet with master equation dynamics Evans DA, Wales DJ, Dian BC, Zwier TS
158 - 164	Combined electronic and nuclear dynamics in a simple model system. II. Spectroscopic transitions Erdmann M, Engel V
165 - 169	Molecular dynamic simulations of atom-cluster collision processes Napari I, Vehkamaki H, Laasonen K
170 - 174	Many-body interaction in glycine-(water)(3) complex using density functional theory method Chaudhari A, Sahu PK, Lee SL
175 - 185	Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene Levchenko SV, Krylov AI
186 - 198	On-the-fly ab initio trajectory calculations of the dynamics of Cl atom reactions with methane, ethane and methanol Rudic S, Murray C, Harvey JN, Orr-Ewing AJ
199 - 205	Proton transfer dynamics of the reaction H3O+(NH3,H2O)NH4+ studied using the crossed molecular beam technique Li Y, Farrar JM
206 - 210	Analysis of hot D2O emission using spectroscopically determined potentials Shirin SV, Zobov NF, Polyansky OL, Tennyson J, Parekunnel T, Bernath PF
211 - 216	Electron attachment to PSCl3 Knighton WB, Miller TM, Grimsrud EP, Viggiano AA
217 - 223	Experimental and theoretical study of line mixing in NH3 spectra. II. Effect of the perturber in infrared parallel bands Hadded S, Thibault F, Flaud PM, Aroui H, Hartmann JM
224 - 229	Quantitative spectroscopic and theoretical study of the optical absorption spectra of H2O, HOD, and D2O in the 125-145 nm region Cheng BM, Chung CY, Bahou M, Lee YP, Lee LC, van Harrevelt R, van Hemert MC
230 - 234	Degradation of inter-atomic bonds during structural phase change in intermediate Ni-clusters (Ni-39-Ni-49) Andriotis AN, Menon M
235 - 245	Impurity-stimulated heterogeneous nucleation of supercooled H-2 clusters Knuth E, Schaper S, Toennies JP
246 - 252	Accurate ab initio pair potentials between helium and the heavier group 2 elements Lovallo CC, Klobukowski M
253 - 259	Accurate double many-body expansion potential energy surface for triplet H-3(+). II. The upper adiabatic sheet (2 (3)A') Viegas LP, Cernei M, Alijah A, Varandas AJC
260 - 271	Two-dimensional Raman and infrared vibrational spectroscopy for a harmonic oscillator system nonlinearly coupled with a colored noise bath Kato T, Tanimura Y
272 - 281	Kinetics of phase transformation on a Bethe lattice Berim GO, Ruckenstein E
282 - 291	Binary homogeneous nucleation in water-succinic acid and water-glutaric acid systems Gaman AI, Kulmala M, Vehkamaki H, Napari I, Mircea M, Facchini MC, Laaksonen A
292 - 299	Vibrational coherence of I-2 in solid Kr Karavitis M, Apkarian VA
300 - 311	Towards an assessment of the accuracy of density functional theory for first principles simulations of water Grossman JC, Schwegler E, Draeger EW, Gygi F, Galli G
312 - 320	Ab initio centroid path integral molecular dynamics: Application to vibrational dynamics of diatomic molecular systems Ohta Y, Ohta K, Kinugawa K
321 - 328	Theoretical analysis of the relation between H-2 dissociation and reflection on Pd surfaces Diaz C, Martin F, Busnengo HF, Salin A
329 - 336	Reverse Monte Carlo simulations, Raman scattering, and thermal studies of an amorphous Ge30Se70 alloy produced by mechanical alloying Machado KD, de Lima JC, Campos CEM, Grandi TA, Pizani PS
337 - 344	Electronic interactions in a branched chromophore investigated by nonlinear optical and time-resolved spectroscopy Lahankar SA, West R, Varnavski O, Xie XB, Goodson T, Sukhomlinova L, Twieg R
345 - 356	The size of neutral free clusters as manifested in the relative bulk-to-surface intensity in core level photoelectron spectroscopy Tchaplyguine M, Marinho RR, Gisselbrecht M, Schulz J, Martensson N, Sorensen SL, de Brito AN, Feifel R, Ohrwall G, Lundwall M, Svensson S, Bjorneholm O
357 - 366	Electromagnetic fields around silver nanoparticles and dimers Hao E, Schatz GC
367 - 373	Boundary effects of molecular diffusion in nanoporous materials: A pulsed field gradient nuclear magnetic resonance study Geier O, Snurr RQ, Stallmach F, Karger J
374 - 378	Static light scattering from microgel particles: Model of variable dielectric permittivity Fernandez-Nieves A, de las Nieves FJ, Fernandez-Barbero A
379 - 383	Improved thermal stability of Langmuir-Blodgett films through an intermolecular hydrogen bond and metal complex Du XZ, Liang YQ
384 - 393	Structure and diffusion in amorphous aluminum silicate: A molecular dynamics computer simulation Winkler A, Horbach J, Kob W, Binder K
394 - 403	Studies of translational diffusion in the smectic A phase of a Gay-Berne mesogen using molecular dynamics computer simulation Bates MA, Luckhurst GR
404 - 412	Precipitation of oppositely charged polyelectrolytes in salt solutions Kudlay A, de la Cruz MO
413 - 416	Surface forces in polymer fluids: A comparison between simulations and density functional theory Forsman J, Broukhno A, Jonsson B, Akesson T
417 - 422	Generalized-ensemble simulations of the human parathyroid hormone fragment PTH(1-34) Hansmann UHE
423 - 436	Phenylene ring dynamics in bisphenol-A-polysulfone by neutron scattering Arrese-Igor S, Arbe A, Alegria A, Colmenero J, Frick B
437 - 453	Molecular dynamics study of the thermal and the density effects on the local and the large-scale motion of polymer melts: Scaling properties and dielectric relaxation Barbieri A, Campani E, Capaccioli S, Leporini D
454 - 464	H-1 multiple-quantum nuclear magnetic resonance investigations of molecular order in polymer networks. II. Intensity decay and restricted slow dynamics Saalwachter K
465 - 474	Spatial regimes in the dynamics of polyolefins: Self-motion Neelakantan A, Maranas JK
475 - 485	Microscopic theory of orientational order, structure and thermodynamics in strained polymer liquids and networks Oyerokun FT, Schweizer KS
486 - 495	Configurational bias Monte Carlo simulation of phase segregation in block copolymer networks Palmer KI, Lastoskie CM
496 - 505	Voronoi space division of a polymer: Topological effects, free volume, and surface end segregation Tokita N, Hirabayashi M, Azuma C, Dotera T
506 - 510	Evaluating the accuracy of a density functional theory of polymer solutions with additive hard sphere diameters Forsman J, Woodward CE