Journal of Chemical Physics

Journal of Chemical Physics, Vol.110, No.1 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (85 articles)

1 - 4	Preliminary nuclear magnetic resonance studies of the use of stray magnetic fields to increase the rate of polarization of dipolar nuclei Homer J, Robson JH, Muller DR
5 - 8	Microscopic hydration of the fluoride anion Cabarcos OM, Weinheimer CJ, Lisy JM, Xantheas SS
9 - 11	Coherent enhancement and suppression of reactive scattering and tunneling Frishman E, Shapiro M, Brumer P
12 - 14	A multilevel blocking approach to the sign problem in real-time quantum Monte Carlo simulations Mak CH, Egger R
15 - 17	Some aspects of the adsorption of a Lennard-Jones gas on a rough surface Bryk P, Sokolowski S, Henderson D
18 - 24	Temperature dependence of the collisional removal of O-2(b (1)Sigma(+)(g), v = 1 and 2) at 110-260 K, and atmospheric applications Hwang ES, Bergman A, Copeland RA, Slanger TG
25 - 33	Electrical interaction energy between two charged entities Hsu JP, Liu BT
34 - 41	A self-guided algorithm for learning control of quantum-mechanical systems Phan MQ, Rabitz H
42 - 45	Steady state simulation of planar elongation flow by nonequilibrium molecular dynamics Baranyai A, Cummings PT
46 - 54	A pseudobond approach to combining quantum mechanical and molecular mechanical methods Zhang YK, Lee TS, Yang WT
55 - 61	Free energy calculations on systems of rigid molecules: An application to the TIP4P model of H2O Vlot MJ, Huinink J, van der Eerden JP
62 - 71	Gradients for the partitioned equation-of-motion coupled-cluster method Gwaltney SR, Bartlett RJ
72 - 79	Application of contracted distributed approximating functions to solving vibrational eigenvalue problems Szalay V, Smith SC
80 - 87	A test of quantum transition state theory for a system with two degrees of freedom Liao JL, Pollak E
88 - 96	Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach Matzkies F, Manthe U
97 - 108	Monte Carlo method and the nonequilibrium structure and non-Newtonian viscosity of a sheared simple liquid Farhat H, Eu BC
109 - 115	Fluctuation effects on quadratic autocatalysis fronts Velikanov MV, Kapral R
116 - 125	Application of spin-restricted open-shell Kohn-Sham method to atomic and molecular multiplet states Filatov M, Shaik S
126 - 130	Diffusive deed of reactants and Hopf bifurcations in an oscillatory reaction-diffusion model von Haeften B, Izus GG
131 - 137	Calculation of nuclear magnetic shieldings. XIII. Gauge-origin independent relativistic effects Baba T, Fukui H
138 - 146	Efficient memory equation algorithm for reduced dynamics in spin-boson models Golosov AA, Friesner RA, Pechukas P
147 - 155	Molecular alignment from femtosecond time-resolved photoelectron angular distributions: Nonperturbative calculations on NO Althorpe SC, Seideman T
156 - 167	High-resolution diode laser study of H-2-H2O van der Waals complexes: H2O as proton acceptor and the role of large amplitude motion Weida MJ, Nesbitt DJ
168 - 176	Six-dimensional quantum calculation of the intermolecular bound states for water dimer Chen H, Liu S, Light JC
177 - 187	Time-dependent wave packet study of the N++H-2 reaction Russell CL, Manolopoulos DE
188 - 191	Photoionization efficiency spectrum and ionization energy of S2O2 Cheng BM, Hung WC
192 - 196	Ultrafast dissociation dynamics of acetone: A revisit to the S-1 state and 3s Rydberg state Zhong Q, Poth L, Castleman AW
197 - 208	Pendular state spectroscopy of an asymmetric top: Parallel and perpendicular bands of acetylene-HF Moore DT, Oudejans L, Miller RE
209 - 219	State-to-state vibrational predissociation dynamics of the acetylene-HF complex Oudejans L, Moore DT, Miller RE
220 - 228	Laser fluorescence excitation spectra of the AlNC and AlCN isomers Gerasimov I, Yang X, Dagdigian PJ
229 - 240	Reactive dynamics for Zn(P-3)+H-2/D-2/HD -> ZnH/ZnD+H/D: Rotational populations in ZnH/ZnD products Salazar MR, Simons J
241 - 248	Reaction cross sections for the H+D-2 (nu = 0,1) system for collision energies up to 2.5 eV: A multiconfiguration time-dependent Hartree wave-packet propagation study Jackle A, Heitz MC, Meyer HD
249 - 255	Jahn-Teller effects in the coronene anions and cations Kato T, Yoshizawa K, Yamabe T
256 - 266	A combined experimental-theoretical study of the vibrational predissociation and product rotational distributions for high vibrational levels of (HeBr2)-Br-79 Rohrbacher A, Ruchti T, Janda KC, Buchachenko AA, Hernandez MI, Gonzalez-Lezana T, Villarreal P, Delgado-Barrio G
267 - 273	Temperature-dependent absorption strengths for transitions from the ground state to the mutually perturbed A(1)Pi (v=1) and d(3)Delta(1) (v=5) states of CO Wu CYR, Chen FZ, Judge DL, Hua XM, Caldwell J
274 - 280	Theoretical study of the dipole-bound anion (HPPH3)(-) Skurski P, Gutowski M, Simons J
281 - 288	The ultraviolet photodissociation dynamics of hydrogen bromide Regan PM, Langford SR, Orr-Ewing AJ, Ashfold MNR
289 - 295	Anomalous isotope effect in Ar-H2S versus the normal effect in Ne-H2S de Oliveira G, Dykstra CE
296 - 303	Rotationally resolved (A)over-tilde(2)Pi(g)<-(X)over-tilde(2)Pi(u) electronic spectrum of triacetylene cation by frequency modulation absorption spectroscopy Sinclair WE, Pfluger D, Linnartz H, Maier JP
304 - 314	Resonant photodetachment via shape and Feshbach resonances: p-benzoquinone anions as a model system Schiedt J, Weinkauf R
315 - 327	Rotationally resolved pulsed field ionization photoelectron study of O-2(+)(B-2 Sigma(-)(g), (2)Sigma(-)(u); v(+) = 0-7) at 20.2-21.3 eV Evans M, Stimson S, Ng CY, Hsu CW, Jarvis GK
328 - 334	Structural relaxation in morse clusters: Energy landscapes Miller MA, Doye JPK, Wales DJ
335 - 344	Spectator- and participant-like behavior of a Rydberg electron on predissociation of superexcited states of OCS Hikosaka Y, Hattori H, Mitsuke K
345 - 354	Study of the OH and OD radicals with photoelectron spectroscopy using synchrotron radiation Barr JD, De Fanis A, Dyke JM, Gamblin SD, Hooper N, Morris A, Stranges S, West JB, Wright TG
355 - 358	Focusing of DCl and HCl dimers by an electrostatic hexapole field: The role of the tunneling motion Imura K, Kasai T, Ohoyama H, Naaman R
359 - 362	Dipole moment of nonrigid molecular systems: The dipole moment of hydrochloric dimers Naaman R, Vager Z
363 - 376	A theoretical analysis of the state-specific decomposition of OH(A (2)Sigma(+), v ＇, N ＇, F-1/F-2) levels, including the effects of spin-orbit and Coriolis interactions Parlant G, Yarkony DR
377 - 384	Cyclopropane center dot center dot center dot sulfur dioxide and ethylene center dot center dot center dot sulfur dioxide van der Waals complexes: A theoretical study Rayon VM, Sordo JA
385 - 392	High resolution spectroscopy and spectral simulation of C-2 using degenerate four-wave mixing Lloyd GM, Ewart P
393 - 402	Electronically excited states in size-selected solvated alkali metal atoms. III. Depletion spectroscopy of Na(NH3)(n)-clusters Brockhaus P, Hertel IV, Schulz CP
403 - 411	Thermodynamical stability of CH3ONO and CH3ONO-: A coupled-cluster and Hartree-Fock-density-functional-theory study Gutsev GL, Jena P, Bartlett RJ
412 - 422	Measurements of ground-state OH rotational energy-transfer rates Kliner DAV, Farrow RL
423 - 440	Solid-state nuclear magnetic resonance spectra of dipolar-coupled multi-spin systems under fast magic angle spinning Filip C, Hafner S, Schnell I, Demco DE, Spiess HW
441 - 446	The melting line of diamond determined via atomistic computer simulations Glosli JN, Ree FH
447 - 450	Evidence for instantaneous resonant modes in dense fluids with repulsive Lennard-Jones force Wu TM, Ma WJ
451 - 456	Minimum energy configurations of repelling particles in two dimensions Jagla EA
457 - 464	Anisotropy of two-photon excited f-f transitions of Eu2+ in KMgF3 Francini R, Grassano UM, Boiko S, Tarasov GG, Scacco A
465 - 472	A molecular dynamics quantum Kramers study of proton transfer in solution Antoniou D, Schwartz SD
473 - 483	Reorganization energies for charge transfer reactions in binary mixtures of dipolar hard sphere solvents: A Monte Carlo study Denk C, Morillo M, Sanchez-Burgos F, Sanchez A
484 - 496	A new analytic equation of state for liquid water Jeffery CA, Austin PH
497 - 500	Neutron diffraction and computer modeling studies of expanded liquid Cs-Tl Leichtweiss O, Hochgesand K, Biermann C, Winter R
501 - 507	Melting behavior of heterogenous atomic clusters: Gapless coexisting phases in (Ar-Xe)(13) Mehra V, Prasad A, Ramaswamy R
508 - 515	Quantum cluster equilibrium theory of liquids: Freezing of QCE/3-21G water to tetrakaidecahedral "Bucky-ice" Ludwig R, Weinhold F
516 - 527	Rotational dynamics of methyl groups in durene: A crystallographic, spectroscopic, and molecular mechanics investigation Neumann MA, Johnson MR, Radaelli PG, Trommsdorff HP, Parker SF
528 - 538	Fokker-Planck equation and the grand molecular friction tensor for coupled rotational and translational motions of structured Brownian particles near structured surfaces Peters MH
539 - 550	Computer simulation study of the subquadratic quantum number dependence of vibrational overtone dephasing: Comparison with the mode-coupling theory predictions Gayathri N, Bagchi B
551 - 558	Two-dimensional localization of adsorbate/substrate charge-transfer excited states of molecules adsorbed on metal surfaces Kambhampati P, Foster MC, Campion A
559 - 569	The transition of chemisorbed hydrogen into subsurface sites on Pd(311) Farias D, Schilbe P, Patting M, Rieder KH
570 - 576	Fluid structure near heterogeneous surfaces Delattre C, Dong W
577 - 586	Molecular simulation of hydrogen adsorption in single-walled carbon nanotubes and idealized carbon slit pores Wang QY, Johnson JK
587 - 593	Molecular diffusion on solid surfaces: A lattice-modes study Raut JS, Fichthorn KA
594 - 597	Prediction of quantum dot-like behavior in polymer nanoparticles: Quantum drops Runge K, Sumpter BG, Noid DW, Barnes MD
598 - 605	Surface-aligned photochemistry: Photolysis of HCl adsorbed on LiF(001) studied by Rydberg-atom time-of-flight spectroscopy Giorgi JB, Kuhnemuth R, Polanyi JC
606 - 615	Kinetics and thermodynamics across single-file pores: Solute permeability and rectified osmosis Chou T
616 - 627	A hierarchical model for surface effects on chain conformation and rheology of polymer solutions. I. General formulation Mavrantzas VG, Beris AN
628 - 638	A hierarchical model for surface effects on chain conformation and rheology of polymer solutions. II. Application to a neutral surface Mavrantzas VG, Beris AN
639 - 651	The Hartree approximation in dynamics of polymeric manifolds in the melt Rostiashvili VG, Rehkopf M, Vilgis TA
652 - 663	Microphase separation in poly(isoprene-b-ethylene oxide) diblock copolymer melts. I. Phase state and kinetics of the order-to-order transitions Floudas G, Ulrich R, Wiesner U
664 - 675	Solid-fluid equilibrium in molecular models of n-alkanes Malanoski AP, Monson PA
676 - 681	Conformational properties of isolated polyelectrolytes in poor solvents Shew CY, Yethiraj A
682 - 683	Total electron scattering cross section for Cl-2 Cooper GD, Sanabia JE, Moore JH, Olthoff JK, Christophorou LG
684 - 686	On the heats of formation of formyl cyanide and thioformyl cyanide Nguyen TL, Nguyen MT
687 - 688	What is the best semiclassical method for photochemical dynamics of systems with conical intersections? (vol 109, pg 3321, 1998) Topaler MS, Allison TC, Schwenke DW, Truhlar DG
689 - 690	Phase diagrams of single-component fluids in disordered porous materials: Predictions from integral-equation theory (vol 106, pg 264, 1997) Kierlik E, Rosinberg ML, Tarjus G, Monson PA
691 - 691	Perturbation of local equilibrium by a chemical wave front (vol 109, pg 7028, 1998) Lemarchand A, Nowakowski B