Journal of Chemical Physics

Journal of Chemical Physics, Vol.114, No.1 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (72 articles)

1 - 3	Temperature dependence of inclusion-dissociation behavior between molecular nanotubes and linear polymers Saito M, Shimomura T, Okumura Y, Ito K, Hayakawa R
4 - 7	A complete look at a multiple pathway reaction: The reaction of O(D-1) with ethane Shu JN, Lin JJ, Lee YT, Yang XM
8 - 10	Photodissociation of glyoxal: Resolution of a paradox Li XS, Schlegel HB
11 - 14	Translational-orientational coupling during passage of methane through the bottleneck in zeolite A Chitra R, Kumar AVA, Yashonath S
15 - 22	A basis set study for the calculation of electronic excitations using Monte Carlo configuration interaction Larsson JA, Tong L, Cheng T, Nolan M, Greer JC
23 - 34	Topological analysis of the electron localization function applied to the study of the [1,3] sigmatropic shift of fluorine in 3-fluorpropene Chamorro E, Santos JC, Gomez B, Contreras R, Fuentealba P
35 - 47	Higher order decouplings of the dilated electron propagator with applications to (PBe-)-P-2, (PMg-)-P-2 shape and (SBe+)-S-2 (1s(-1)) Auger resonances Venkatnathan A, Mahalakshmi S, Mishra MK
48 - 53	Parallel Douglas-Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets de Jong WA, Harrison RJ, Dixon DA
54 - 60	Multiarrangement photodissociation calculations utilizing negative imaginary potentials Abrashkevich DG, Brumer P, Shapiro M
61 - 71	Study of relativistic effects on nuclear shieldings using density-functional theory and spin-orbit pseudopotentials Vaara J, Malkina OL, Stoll H, Malkin VG, Kaupp M
72 - 75	A generalized electron-pair density function for atoms Koga T
76 - 83	Mean first passage times across a potential barrier in the lumped state approximation Mapes EJ, Schumaker MF
84 - 88	Relativistic calculations of the rotational g factor of the hydrogen halides and noble gas hydride cations Enevoldsen T, Rasmussen T, Sauer SPA
89 - 101	Reduced dynamics with initial correlations: Multiconfigurational approach Burghardt I
102 - 107	Electron-electron coalescence and counterbalance functions for atoms Koga T
108 - 117	Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies, and Hartree-Fock basis sets Curtiss LA, Redfern PC, Raghavachari K, Pople JA
118 - 129	The ab initio model potential method: Lanthanide and actinide elements Seijo L, Barandiaran Z, Harguindey E
130 - 135	Electron-propagator calculations on the photoelectron spectrum of ethylene Dolgounitcheva O, Zakrzewski VG, Ortiz JV
136 - 146	Electric properties of urea and thiourea Pluta T, Sadlej AJ
147 - 151	Coulomb and centrifugal barrier bound dianion resonances of NO2 Andersen LH, Bilodeau R, Jensen MJ, Nielsen SB, Safvan CP, Seiersen K
152 - 159	Structure and energetics of Li-n(OH)(n-1) (n=2-5) clusters deduced from photoionization efficiency curves Tanaka H, Yokoyama K, Kudo H
160 - 168	I. Three-center versus four-center HCl-elimination in photolysis of vinyl chloride at 193 nm: Bimodal rotational distribution of HCl (v <= 7) detected with time-resolved Fourier-transform spectroscopy Lin SR, Lin SC, Lee YC, Chou YC, Chen IC, Lee YP
169 - 178	Ultraviolet photochemistry of hydrogen-bonded HBr center dot acetone complexes in argon matrices McCurdy PR, Vorpagel ER, Hess WP
179 - 186	Collision induced fragmentation of small ionic alkali clusters. III. Heteronuclear clusters Barat M, Brenot JC, Dunet H, Fayeton JA, Picard YJ
187 - 197	Activation of the CH stretching vibrations in CH4-OH entrance channel complexes: Spectroscopy and dynamics Tsiouris M, Wheeler MD, Lester MI
198 - 210	Vibrational corrections to electric properties of relativistic molecules: The coinage metal hydrides Avramopoulos A, Ingamells VE, Papadopoulos MG, Sadlej AJ
211 - 214	Low-lying excited states of HO2-HONO, HO2-HONO2, and HO2-HO2NO2 complexes Li YM, Francisco JS
215 - 224	Theoretical prediction of the rate constant for I+O-2(a(1)Delta(g)) electronic energy transfer: A surface-hopping trajectory study Kaledin AL, Heaven MC, Morokuma K
225 - 230	Chemically accurate conformational energies for aziridine-2-carbonitrile Tschumper GS
231 - 239	Chemical dynamics of cyclopropynylidyne (c-C3H;(XB2)-B-2) formation from the reaction of C(D-1) with acetylene, C2H2(X (1)Sigma(+)(g)) Kaiser RI, Mebel AM, Lee YT
240 - 249	The infrared spectrum of the O center dot center dot center dot H center dot center dot center dot O fragment of H5O2+: Ab initio classical molecular dynamics and quantum 4D model calculations Vener MV, Kuhn O, Sauer J
250 - 261	Spectroscopic signatures of bond-breaking internal rotation. I. Saddle point induced polyad breakdown Jacobson MP, Child MS
262 - 275	Spectroscopic signatures of bond-breaking internal rotation. II. Rotation-vibration level structure and quantum monodromy in HCP Jacobson MP, Child MS
276 - 288	Theory of sub-Doppler Autler-Townes splitting in molecules: Alignment and orientation of the angular momentum in nonpolar molecules Spano FC
289 - 305	Ab initio study of silver bromide AgnBrp(+) clusters (n <= 6, p=n, n-1) Rabilloud F, Spiegelman F, L'Hermite JM, Labastie P
306 - 319	Photoionization of [(eta-C6H6)(2)Cr] with the explicit continuum B-spline density-functional method Stener M, Fronzoni G, Furlan S, Decleva P
320 - 330	Reaction dynamics of S(D-1)+H-2/D-2 on a new ab initio potential surface Zyubin AS, Mebel AM, Chao SD, Skodje RT
331 - 344	Laser induced dispersed fluorescence spectroscopy of 107 vibronic levels of NO2 ranging from 12000 to 17600 cm(-1) Delon A, Jost R, Jacon M
345 - 354	On the role of back reaction in the stochastic model of electron transfer Barzykin AV, Frantsuzov PA
355 - 362	Integral equation study of liquid-hydrogen fluoride Martin C, Lombardero M, Anta JA, Lomba E
363 - 366	Diffusion constant of the TIP5P model of liquid water Mahoney MW, Jorgensen WL
367 - 376	A Monte Carlo study of symmetry breaking of I-3(-) in aqueous solution using a multistate diabatic Hamiltonian Margulis CJ, Coker DF, Lynden-Bell RM
377 - 381	Ultrafast optical dynamics of excitons in J-aggregates Lee JH, Min CK, Joo T
382 - 386	Why the Ising and continuous-space models of ionic systems exhibit essentially different critical behavior Ciach A, Stell G
387 - 398	Single particle dynamics in fluid and solid hydrogen sulphide: An inelastic neutron scattering study Andreani C, Degiorgi E, Senesi R, Cilloco F, Colognesi D, Mayers J, Nardone M, Pace E
399 - 408	Coexistence and criticality of fluids with long-range potentials Camp PJ, Patey GN
409 - 415	Time-reversal of the evolution of a dipole-coupled, many-spin system under continuous resonant irradiation Michal CA, Tycko R
416 - 425	Using mean field theory to determine the structure of uniform fluids Vollmayr-Lee K, Katsov K, Weeks JD
426 - 435	Properties of 2,2,2-trifluoroethallol and water mixtures Chitra R, Smith PE
436 - 444	First-principles electronic structure studies for the cluster modeled Si/Si(111) chemisorption system Wang SW, Radny MW, Smith PV
445 - 451	Stoichiometry changes by selective vacancy formation on (110) surfaces of III-V semiconductors: Influence of electronic effects Semmler U, Simon M, Ebert P, Urban K
452 - 458	Time dependent self-diffusion coefficient of molecules in porous media Valiullin R, Skirda V
459 - 467	Structure of alkali tellurite glasses from neutron diffraction and molecular orbital calculations Niida H, Uchino T, Jin JS, Kim SH, Fukunaga T, Yoko T
468 - 473	Predicting wetting behavior from surface adsorption data using Cahn theory Dobbs H
474 - 482	Eley-Rideal reactions between H atoms on metal and graphite surfaces: The variation of reactivity with substrate Jackson B, Lemoine D
483 - 488	CO adsorbed on Cu(001): A comparison between local density approximation and Perdew, Burke, and Ernezerhof generalized gradient approximation Favot F, Dal Corso A, Baldereschi A
489 - 494	Innershell absorption spectroscopy on CdS: Free clusters and nanocrystals Nowak C, Dollefeld H, Eychmuller A, Friedrich J, Kolmakov A, Lofken JO, Riedler M, Wark A, Weller H, Wolff M, Moller T
495 - 503	Rovibrationally inelastic scattering of (v=1, j=1) H-2 from Cu(100) experiment and theory Watts E, Sitz GO, McCormack DA, Kroes GJ, Olsen RA, Groeneveld JA, Van Stralen JNP, Baerends EJ, Mowrey RC
504 - 512	Effects of external electric field on the interfacial properties of weakly dipolar fluid Warshavsky VB, Bykov TV, Zeng XC
513 - 519	A density functional theory study of hydroxyl and the intermediate in the water formation reaction on Pt Michaelides A, Hu P
520 - 529	Aggregation kinetics in two dimensions: Real experiments and computer simulations Vincze A, Agod A, Kertesz J, Zrinyi M, Horvolgyi Z
530 - 534	Vibrational modes of c(4x2) CO-Pt(111) from first-principles calculations Hassel M
535 - 544	Dynamics of Ar+CH4/Ni{111} collision-induced desorption Sun LP, Claire PD, Meroueh O, Hase WL
545 - 552	Improved atomistic simulation of diffusion and sorption in metal oxides Skouras ED, Burganos VN, Payatakes AC
553 - 560	Flow enhanced diffusion-limited polymerization of rodlike molecules Jain S, Agge A, Khakhar DV
561 - 569	Competition between protein folding and aggregation: A three-dimensional lattice-model simulation Bratko D, Blanch HW
570 - 578	Sequence rotation in N-dimensional space and the folding of hydrophobic protein models: Surpassing the diagonal unfolded state approximation de Araujo AFP
579 - 590	Modes simulations of DNA denaturation dynamics Drukker K, Wu GS, Schatz GC
591 - 595	Charged colloidal heteroaggregation kinetics Puertas AM, Fernandez-Barbero A, De Las Nieves FJ
596 - 608	Molecular order in nematic liquid crystals from shape-dependent repulsive and attractive interactions Ferrarini A, Moro GJ
609 - 610	Comment on "Critical points and reaction paths characterization on a potential energy hypersurface" [J. Chem. Phys. 112, 4923 (2000)] Quapp W
611 - 612	Comment on "Does the structural superionic phase transition at 231 degrees C in CsH2PO4 really not exist?" [J. Chem. Phys. 110, 4847 (1999)] Bronowska W