Journal of Chemical Physics

Journal of Chemical Physics, Vol.110, No.2 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (69 articles)

695 - 700	Improving self-consistent field convergence by varying occupation numbers Rabuck AD, Scuseria GE
701 - 705	Determining the molecular Aharonov-Bohm phase angle: A rigorous approach employing a molecular properties based adiabatic to diabatic states transformation Yarkony DR
706 - 710	Accurately solving the electronic Schrodinger equation of atoms and molecules using explicitly correlated (r(12)-) multireference configuration interaction. III. Electron affinities of first-row atoms Gdanitz RJ
711 - 723	First-order nonadiabatic coupling matrix elements using coupled cluster methods. I. Theory Christiansen O
724 - 733	A class IV charge model for molecular excited states Li JB, Williams B, Cramer CJ, Truhlar DG
734 - 740	Full configuration interaction benchmark calculations of first-order one-electron properties of BH and HF Halkier A, Larsen H, Olsen J, Jorgensen P, Gauss J
741 - 754	Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model Banks JL, Kaminski GA, Zhou RH, Mainz DT, Berne BJ, Friesner RA
755 - 761	Correlation energies obtained from symmetry-adapted versus symmetry-broken Hartree-Fock solutions in a model delocalized one-dimensional system Reinhardt P, Malrieu JP
762 - 777	A novel, general method of analyzing magnetic circular dichroism spectra and magnetization curves of high-spin metal ions: Application to the protein oxidized rubredoxin, Desulfovibrio gigas Oganesyan VS, George SJ, Cheesman MR, Thomson AJ
778 - 783	Density functional study of the Fe-CO bond dissociation energies of Fe(CO)(5) Gonzalez-Blanco O, Branchadell V
784 - 796	The ab initio model potential method: Third-series transition metal elements Casarrubios M, Seijo L
797 - 804	General methods for determining the droplet size distribution in emulsion systems Ambrosone L, Ceglie A, Colafemmina G, Palazzo G
805 - 816	Photodissociation spectroscopy and dynamics of the methylthio radical (CH3S) Bise RT, Choi H, Pedersen HB, Mordaunt DH, Neumark DM
817 - 822	High level ab initio molecular orbital study of the structures and vibrational spectra of CH2Br and CH2Br+ Li ZJ, Francisco JS
823 - 831	Pseudorotation tunneling in several water trimer isotopomers Geleijns M, van der Avoird A
832 - 844	Energy partitioning following photodissociation of methyl iodide in the A band: A velocity mapping study Eppink ATJB, Parker DH
845 - 859	Local mode behavior in the acetylene bending system Jacobson MP, Silbey RJ, Field RW
860 - 869	An ab initio study of He-F-2, Ne-F-2, and Ar-F-2 van der Waals complexes Chan KW, Power TD, Jai-nhuknan J, Cybulski SM
870 - 880	Time-dependent quantum mechanical calculations on H+O-2 for total angular momentum J > 0 II: On the importance of Coriolis coupling Meijer AJHM, Goldfield EM
881 - 889	The permanent electric dipole moments of chromium and vanadium mononitride: CrN and VN Steimle TC, Robinson JS, Goodridge D
890 - 901	Storage ring measurements of the dissociative recombination and excitation of the cyanogen ion CN+(X-1 Sigma(+) and a (3)Pi, nu=0) Le Padellec A, Mitchell JBA, Al-Khalili A, Danared H, Kallberg A, Larson A, Rosen S, af Ugglas M, Vikor L, Larsson M
902 - 911	Regular and irregular vibrational states: Localized anharmonic modes in Ar-3 Wright NJ, Hutson JM
912 - 917	Microwave spectroscopic detection of a transient phosphorus-bearing molecule, H3PO Ahmad IK, Ozeki H, Saito S
918 - 926	Kinematics of the three-body dissociation of SO23+, after sulphur 2p photoexcitation of the SO2 molecule Lavollee M, Brems V
927 - 935	Correlation problems and a correlation-free torsion-rotation Hamiltonian for a molecule with an internal rotor Duan YB, Wang L, Mukhopadhyay I, Takagi K
936 - 946	Molecular dynamics of pyrazine after excitation to the S-2 electronic state using a realistic 24-mode model Hamiltonian Raab A, Worth GA, Meyer HD, Cederbaum LS
947 - 954	Ab initio theoretical study of interactions in borazane molecule Jagielska A, Moszynski R, Piela L
955 - 959	Infrared laser spectroscopy of CCO: The nu(1) band of the (a)over-tilde(1) Delta electronic state Moazzen-Ahmadi N, Boere RT
960 - 965	Time-dependent wave packet study of the one atom cage effect in I-2-Ar Van der Waals complexes Zamith S, Meier C, Halberstadt N, Beswick JA
966 - 971	Investigation of intramolecular hydrogen bonds in ortho-hydroxytropolone Tsuji T, Hamabe H, Hayashi Y, Sekiya H, Mori A, Nishimura Y
972 - 977	Classical trajectory study of CD2OH+-> CDO++HD on potential energy surfaces constructed at various quantum chemical levels: Scaling of product mode-specific energies Moon JH, Park ST, Kim MS
978 - 993	Polarized fluorescence of polyatomic fragments produced through photodissociation of polyatomic molecules in the gas phase Blokhin AP, Gelin MF, Kalosha II, Polubisok SA, Tolkachev VA
994 - 1009	A perturbation theory and simulations of the dipole solvation thermodynamics: Dipolar hard spheres Matyushov DV, Ladanyi BM
1010 - 1016	Spectral diffusion induced by energy transfer in doped organic glasses: Delay-time dependence of spectral holes den Hartog FTH, van Papendrecht C, Silbey RJ, Volker S
1017 - 1024	Nonlinear optical response functions for a chromophore with linear and quadratic electron-vibration coupling Toutounji M, Small GJ, Mukamel S
1025 - 1035	Hydrophobic effects: A computer simulation study of the temperature influence in dilute O-2 aqueous solutions Fois E, Gamba A, Redaelli C
1036 - 1052	Instantaneous pair theory for high-frequency vibrational energy relaxation in fluids Larsen RE, Stratt RM
1053 - 1060	The dependence of the rate constant for isomerization on the competition between intramolecular vibrational relaxation and energy transfer to the bath: A stochastic model Gershinsky G, Berne BJ
1061 - 1063	Hysteresis in entropy production in a model chemical reaction exhibiting subcritical Hopf bifurcation Dutt AK
1064 - 1074	Solvation in high-temperature electrolyte solutions. I. Hydration shell behavior from molecular simulation Chialvo AA, Cummings PT, Simonson JM, Mesmer RE
1075 - 1086	Solvation in high-temperature electrolyte solutions. II. Some formal results Chialvo AA, Cummings PT, Simonson JM, Mesmer RE
1087 - 1096	Monte-Carlo simulations of chemical reactions in molecular crystals Even J, Bertault M
1097 - 1105	Neighborship structure and dynamics in supercooled liquids Keyes T
1106 - 1111	Dynamically induced loss and its implications on temperature scans of relaxation processes Snyder CR, Mopsik FI
1112 - 1122	Target and trapping problems: From the ballistic to the diffusive regime Berezhkovskii AM, Bicout DJ, Weiss GH
1123 - 1137	Effective elastic moduli of a composite containing rigid spheres at nondilute concentrations: A multiple scattering approach Mondescu RP, Muthukumar M
1138 - 1147	A molecular Ornstein-Zernike study of popular models for water and methanol Richardi J, Millot C, Fries PH
1148 - 1153	An integral equation study of a simple point charge model of water Lombardero M, Martin G, Jorge S, Lado F, Lomba E
1154 - 1162	Adsorption and abstraction of H(D) on clean and modified Al(111) and Ni(111) surfaces Polzl H, Strohmeier G, Winkler A
1163 - 1172	"Two-step" model of molecular diffusion in silicalite Karger J, Demontis P, Suffritti GB, Tilocca A
1173 - 1179	Reaction of C-60 with oxygen adatoms on Pt(111) He H, Swami N, Koel BE
1180 - 1187	Molecular bottle brushes in thin films: An off-lattice Monte Carlo study Saariaho M, Ikkala O, ten Brinke G
1188 - 1194	Molecular dynamics simulation of the liquid-vapor interface: Binary mixtures of Lennard-Jones fluids Mecke M, Winkelmann J, Fischer J
1195 - 1201	Evidence for a thermal contribution to emission intermittency in single CdSe/CdS core/shell nanocrystals Banin U, Bruchez M, Alivisatos AP, Ha T, Weiss S, Chemla DS
1202 - 1211	Binary nucleation kinetics. V. Phi lines and evaporation rate surfaces Wyslouzil BE, Wilemski G
1212 - 1220	Cluster K-N formation by Rydberg collision complex stabilization during scattering of a K beam off zirconia surfaces Wang JX, Engvall K, Holmlid L
1221 - 1229	Effect of long-range forces on the interfacial profiles in thin binary polymer films Werner A, Muller M, Schmid F, Binder K
1230 - 1234	Highly charged colloidal suspensions in planar slits Kim YW, Kim SC, Suh SH
1235 - 1246	Phase diagram of random lattice gases in the annealed limit Vieira AP, Goncalves LL
1247 - 1251	Spontaneous curvature-induced dynamical instability of Kirchhoff filaments: Application to DNA kink deformations Zhou HJ, Ou-Yang ZC
1252 - 1262	Designability, thermodynamic stability, and dynamics in protein folding: A lattice model study Melin R, Li H, Wingreen NS, Tang C
1263 - 1266	Deducing energy dissipation from rheological response Zaloj V, Urbakh M, Klafter J
1267 - 1276	Finite-size scaling of helix-coil transitions in poly-alanine studied by multicanonical simulations Hansmann UHE, Okamoto Y
1277 - 1282	Density matrix renormalization group study of dimerization of the Pariser-Parr-Pople model of polyacetilene Bendazzoli GL, Evangelisti S, Fano G, Ortolani F, Ziosi L
1283 - 1289	Tracer particle diffusion in crystal-like ordered colloidal suspensions Brands A, Versmold H, van Megen W
1290 - 1298	Simulation of swelling of model polymeric gels by subcritical and supercritical solvents Escobedo FA, de Pablo JJ
1299 - 1306	The range of validity of the lattice cluster theory Quinn B, Gujrati PD
1307 - 1312	Pragmatic analysis for the range of validity of the lattice cluster theory Freed KF, Dudowicz J
1313 - 1314	Attraction between like-charge polyions in diluted highly asymmetric ionic mixtures Schmidt AB