Journal of Chemical Physics

Journal of Chemical Physics, Vol.120, No.19 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (62 articles)

8883 - 8886	Anomalous mixing behavior of polyisobutylene/polypropylene blends: Molecular dynamics simulation study Jaramillo E, Wu DT, Grest GS, Curro JG
8887 - 8897	Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions Pedersen TB, de Meras AMJS, Koch H
8898 - 8905	Fluctuation theorem for nonequilibrium reactions Gaspard P
8906 - 8912	The Fisher-Shannon information plane, an electron correlation tool Romera E, Dehesa JS
8913 - 8923	Fully adaptive propagation of the quantum-classical Liouville equation Horenko I, Weiser M, Schmidt B, Schutte C
8924 - 8936	Kinematic effects associated with molecular frames in structural isomerization dynamics of clusters Yanao T, Takatsuka K
8937 - 8954	Semiclassical theory of electronically nonadiabatic chemical dynamics: Incorporation of the Zhu-Nakamura theory into the frozen Gaussian propagation method Kondorskiy A, Nakamura H
8955 - 8959	Determination of noncovalent interaction energies from electronic densities Ma YG, Politzer P
8960 - 8972	Solution of quantum Langevin equation: Approximations, theoretical and numerical aspects Banerjee D, Bag BC, Banik SK, Ray DS
8973 - 8978	Lifetime and predissociation yield of N-14(2) b (1)Pi(u)(v=1) Sprengers JP, Ubachs W, Johansson A, L'Huillier A, Wahlstrom CG, Lang R, Lewis BR, Gibson ST
8979 - 8984	Carbon-carbon bond cleavage in the photoionization of ethanol and 1-propanol clusters Tsai ST, Jiang JC, Lin MF, Lee YT, Ni CK
8985 - 8995	Structures and stability of medium silicon clusters. II. Ab initio molecular orbital calculations of Si-12-Si-20 Zhu XL, Zeng XC, Lei YA, Pan B
8996 - 9008	Competition between linear and cyclic structures in monochromium carbide clusters CrCn- and CrCn (n=2-8): A photoelectron spectroscopy and density functional study Zhai HJ, Wang LS, Jena P, Gutsev GL, Bauschlicher CW
9009 - 9016	The influence of laser field noise on controlled quantum dynamics Sola IR, Rabitz H
9017 - 9032	Efficient dehalogenation of polyhalomethanes and production of strong acids in aqueous environments: Water-catalyzed O-H-insertion and HI-elimination reactions of isodiiodomethane (CH2I-I) with water Kwok WM, Zhao CY, Guan XG, Li YL, Du Y, Phillips DL
9033 - 9046	Infrared-induced conformational isomerization and vibrational relaxation dynamics in melatonin and 5-methoxy-N-acetyl tryptophan methyl amide Dian BC, Florio GM, Clarkson JR, Longarte A, Zwier TS
9047 - 9059	Microwave and ab initio studies of rare gas-methane van der Waals complexes Liu YQ, Jager W
9060 - 9070	A new expression for the direct quantum mechanical evaluation of the thermal rate constant Medvedev DM, Gray SK
9071 - 9076	Rotational dynamics of CO solvated in small He clusters: A quantum Monte Carlo study Cazzato P, Paolini S, Moroni S, Baroni S
9077 - 9079	Are insertion compounds of CH2CHF and the rare gases stable? A computational study McDowell SAC
9080 - 9086	Quantum capping potentials with point charges: A simple QM/MM approach for the calculation of large-molecule NMR shielding tensors Moon S, Christiansen PA, DiLabio GA
9087 - 9089	S(S-1) production following electron impact on thiophosgene (Cl2CS) Kedzierski W, Borbely J, Mutus J, Amlin S, McConkey JW
9090 - 9103	Kinetic theory of radio frequency quadrupole ion traps. I. Trapping of atomic ions in a pure atomic gas Viehland LA, Goeringer DE
9104 - 9112	Accurate intermolecular ground state potential of the Ne-N-2 van der Waals complex Munteanu CR, Cacheiro JL, Fernandez B
9113 - 9122	Equation of state of a seven-dimensional hard-sphere fluid. Percus-Yevick theory and molecular-dynamics simulations Robles M, de Haro ML, Santos A
9123 - 9132	Molecular alignment in a liquid induced by a nonresonant laser field: Molecular dynamics simulation Ohkubo J, Kato T, Kono H, Fujimura Y
9133 - 9141	Multicomponent dynamical nucleation theory and sensitivity analysis Kathmann SM, Schenter GK, Garrett BC
9142 - 9150	Diffusion-influenced reversible geminate recombination in one dimension. III. Field effect on the excited-state reaction Kim H, Shin KJ
9151 - 9159	Molecular dynamics studies of melting and solid-state transitions of ammonium nitrate Velardez GF, Alavi S, Thompson DL
9160 - 9166	Ab initio quantum dynamics with very weak van der Waals interactions: Structure and stability of small Li-2((1)Sigma(+)(g))-(He)(n) clusters Bodo E, Sebastianelli F, Gianturco FA, Yurtsever E, Yurtsever M
9167 - 9174	First-principle molecular dynamics of the Berry pseudorotation: Insights on F-19 NMR in SF4 Pavone M, Barone V, Ciofini I, Adamo C
9175 - 9184	On the structural and transport properties of the soft sticky dipole and related single-point water models Fennell CJ, Gezelter JD
9185 - 9191	A density-functional theory study of the confined soft ellipsoid fluid Cheung DL, Schmid F
9192 - 9198	Critical fluctuations near the consolute point of n-pentanol-nitromethane. An ultrasonic spectrometry, dynamic light scattering, and shear viscosity study Iwanowski I, Behrends R, Kaatze U
9199 - 9211	Thermally activated escape rate for the Brownian motion of a fixed axis rotator in a double well potential for all values of the dissipation Coffey WT, Kalmykov YP, Titov SV
9212 - 9221	Quantum chemical calculation of infrared spectra of acidic groups in chabazite in the presence of water Mihaleva VV, van Santen RA, Jansen APJ
9222 - 9232	Ordered binary crystal phases of Lennard-Jones mixtures Fernandez JR, Harrowell P
9233 - 9244	Dynamical behavior of one-dimensional water molecule chains in zeolites: Nanosecond time-scale molecular dynamics simulations of bikitaite Demontis P, Stara G, Suffritti GB
9245 - 9252	Advantages of polarized two-beam second-harmonic generation in precise characterization of thin films Cattaneo S, Vuorimaa E, Lemmetyinen H, Kauranen M
9253 - 9265	Energetics, transition states, and intrinsic reaction coordinates for reactions associated with O(P-3) processing of hydrocarbon materials Yan TY, Hase WL, Doubleday C
9266 - 9276	Affinity distribution functions in multicomponent heterogeneous adsorption. Analytical inversion of isotherms to obtain affinity spectra Garces JL, Mas F, Puy J
9277 - 9285	Two-dimensional Monte Carlo simulations of ionic and nonionic silane self-assembly on hydrophilic surfaces Kapila V, Almanza-Workman AM, Deymier PA, Raghavan S
9286 - 9296	High density gradients in the (root 3x root 3) R30 degrees-CO layer on Ru-(0001) Jakob P
9297 - 9301	Thermodynamic properties of the Cu-Au system using a face-centered-cubic lattice model with a renormalized potential Sahara R, Ichikawa H, Mizuseki H, Ohno K, Kubo H, Kawazoe Y
9302 - 9315	Ultrafast chemical interface scattering as an additional decay channel for nascent nonthermal electrons in small metal nanoparticles Bauer C, Abid JP, Fermin D, Girault HH
9316 - 9320	"Triplet-excited region" in polyene oligomers revisited: Pariser-Parr-Pople model studied with the density matrix renormalization group method Ma HB, Liu CG, Jiang YS
9321 - 9329	"Swiss-cheese" polyelectrolyte gels as media with extremely inhomogeneous distribution of charged species Vasilevskaya VV, Aerov AA, Khokhlov AR
9330 - 9334	A Langevin dynamics study of mobile filler particles in phase-separating binary systems Laradji M
9335 - 9342	Polymer-particle mixtures: Depletion and packing effects Doxastakis M, Chen YL, Guzman O, de Pablo JJ
9343 - 9350	Theory of counter-ion condensation on flexible polyelectrolytes: Adsorption mechanism Muthukumar M
9351 - 9358	Diffusion and trapping in a suspension of spheres with simultaneous reaction in the continuous phase Vaughn MW
9359 - 9370	Microscopic theory of rubber elasticity Oyerokun FT, Schweizer KS
9371 - 9375	Influence of confinement on the vibrational density of states and the Boson peak in a polymer glass Jain TS, de Pablo JJ
9376 - 9382	Ab initio study of the electronic and structural properties of the crystalline polyethyleneimine polymer Herlem G, Lakard B
9383 - 9389	Cubatic liquid-crystalline behavior in a system of hard cuboids John BS, Stroock A, Escobedo FA
9390 - 9393	Reappraisal of four different approaches for finding the mean reaction time in the multi-trap variant of the Adam-Delbruck problem Martins J, Melo E, Naqvi KR
9394 - 9400	Complexation of semiflexible chains with oppositely charged cylinder Cherstvy AG, Winkler RG
9401 - 9409	Second-order nonlinear optical coefficient of polyphosphazene-based materials: A theoretical study Jacquemin D, Quinet O, Champagne B, Andre JM
9410 - 9423	On the role of block copolymer additives for calcium carbonate crystallization: Small angle neutron scattering investigation by applying contrast variation Endo H, Schwahn D, Colfen H
9424 - 9426	Electric field gradients from shifted-nucleus calculations: An alternative to the point charge nuclear quadrupole moment model Kello V, Sadlej AJ
9427 - 9429	Comment on "Theoretical evaluation of hydrogen storage capacity in pure carbon nanostructures" Cheng H, Cooper AC, Pez GP
9430 - 9432	Response to "Comment on'Theoretical evaluation of hydrogen storage capacity in pure carbon nanostructures'" Li J, Yip S