Journal of Chemical Physics

Journal of Chemical Physics, Vol.119, No.2 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (71 articles)

641 - 645	Getting ahead of IVR: A demonstration of mid-infrared induced molecular dissociation on a sub-statistical time scale Windhorn L, Yeston JS, Witte T, Fuss W, Motzkus M, Proch D, Kompa KL, Moore CB
646 - 650	Normal-mode analysis without the Hessian: A driven molecular-dynamics approach Bowman JM, Zhang XB, Brown A
651 - 660	Molecular gradients for the second-order generalized Van Vleck variant of multireference perturbation theory Dudley TJ, Khait YG, Hoffmann MR
661 - 671	Non-Markovian effects on quantum optimal control of dissipative wave packet dynamics Ohtsuki Y
672 - 679	Combined electronic and nuclear dynamics in a simple model system Erdmann M, Marquetand P, Engel V
680 - 695	Quantum phase-space function formulation of reactive flux theory Barik D, Banik SK, Ray DS
696 - 700	Accurate adiabatic connection curve beyond the physical interaction strength Magyar RJ, Terilla W, Burke K
701 - 712	Relativistically corrected nuclear magnetic resonance chemical shifts calculated with the normalized elimination of the small component using an effective potential-NMR chemical shifts of molybdenum and tungsten Filatov M, Cremer D
713 - 728	A new efficient approach to the direct restricted active space self-consistent field method Klene M, Robb MA, Blancafort L, Frisch MJ
729 - 736	Computational method for calculating multidimensional Franck-Condon factors: Based on Sharp-Rosenstock's method Kikuchi H, Kubo M, Watanabe N, Suzuki H
737 - 753	Theoretical study of the low-lying excited singlet states of furan Gromov EV, Trofimov AB, Vitkovskaya NM, Schirmer J, Koppel H
754 - 764	Cluster dynamics in the range N=2-20: High resolution infrared spectra of He-N-CO Tang J, McKellar ARW
765 - 770	Molecular simulation study of nanoscale friction between alkyl monolayers on Si(111) immersed in solvents Zhang LZ, Jiang SY
771 - 780	Velocity-map imaging study of the O(P-3)+N-2 product channel following 193 nm photolysis of N2O Brouard M, Clark AP, Vallance C, Vasyutinskii OS
781 - 793	Theoretical studies of photoelectron spectra of SO42-(H2O)(n) clusters and the extrapolation to bulk solution Zhan CG, Zheng F, Dixon DA
794 - 797	Accurate dipole polarizabilities of small silicon clusters from ab initio and density functional theory calculations Maroulis G, Begue D, Pouchan C
798 - 805	Relativistic and correlated calculations on the ground and excited states of ThO Paulovic J, Nakajima T, Hirao K, Lindh R, Malmqvist PA
806 - 813	Shape dependent small cluster kinetics in the two-dimensional Ising model beyond the classical approximations Berim GO, Ruckenstein E
814 - 819	Gas phase electronic spectra of the linear carbon chains HC2n+1H (n=3-6,9) Ding H, Schmidt TW, Pino T, Boguslavskiy AE, Guthe F, Maier JP
820 - 826	Production of electronically excited CH via the vacuum ultraviolet photodissociation of ethylene and the possible role of the ethylidene isomer O'Reilly J, Douin S, Boye S, Shafizadeh N, Gauyacq D
827 - 838	Photodissociation dynamics of propene at 157.6 nm: Kinetic energy distributions and branching ratios Lee SH, Lee YY, Lee YT, Yang XM
839 - 843	Dissociative recombination of dications Seiersen K, Heber O, Jensen MJ, Safvan CP, Andersen LH
844 - 850	Accurate relativistic many-body calculations of van der Waals coefficients C-8 and C-10 for alkali-metal dimers Porsev SG, Derevianko A
851 - 858	A quantitative theory and computational approach for the vibrational Stark effect Brewer SH, Franzen S
859 - 865	Low-energy electron scattering by methylsilane Bettega MHF, Winstead C, McKoy V
866 - 871	Fine-structure effects in vibrational relaxation at ultralow temperatures Volpi A, Bohn JL
872 - 879	Anion photoelectron spectroscopy of solvated transition state precursors Gomez H, Meloni G, Madrid J, Neumark DM
880 - 886	Pure rotational spectrum and model calculations of indole-water Blanco S, Lopez JC, Alonso JL, Ottaviani P, Caminati W
887 - 901	Dissection of rovibronic band structure by polarization-resolved degenerate four-wave mixing spectroscopy Bracamonte AE, Vaccaro PH
902 - 908	Electron detachment energies in high-symmetry alkali halide solvated-electron anions Anusiewicz I, Berdys J, Simons J, Skurski P
909 - 920	Ab initio study of Rg-N-2 and Rg-C-2 van der Waals complexes (Rg=He, Ne, Ar) Patel K, Butler PR, Ellis AM, Wheeler MD
921 - 927	Photoionization and ab initio study of trichloromethylsilane Lu KT, Ma CI, Chiang SY, Chen JM
928 - 938	Intracluster superelastic scattering via sequential photodissociation in small HI clusters Chastaing D, Underwood J, Wittig C
939 - 946	Elastic properties of two-dimensional hard disks in the close-packing limit Wojciechowski KW, Tretiakov KV, Branka AC, Kowalik M
947 - 952	Prediction of thermodynamic properties of krypton by Monte Carlo simulation using ab initio interaction potentials Nasrabad AE, Deiters UK
953 - 963	Molecular collective dynamics in solid para-hydrogen and ortho-deuterium: The Parrinello-Rahman-type path integral centroid molecular dynamics approach Saito H, Nagao H, Nishikawa K, Kinugawa K
964 - 971	The fluid-solid equilibrium for a charged hard sphere model revisited Vega C, Abascal JLF, McBride C, Bresme F
972 - 977	Variational mean spherical scaling approximation for nonspherical ions: The case of asymmetrical dimers Santana S, Velazquez ES
978 - 987	USHER: An algorithm for particle insertion in dense fluids Delgado-Buscalioni R, Coveney PV
988 - 1002	Electronic and vibrational coherence effects in broadband transient absorption spectroscopy with chirped supercontinuum probing Dobryakov AL, Kovalenko SA, Ernsting NP
1003 - 1020	Optical response functions with semiclassical dynamics Noid WG, Ezra GS, Loring RF
1021 - 1034	Theoretical study of the molecular motion of liquid water under high pressure Yamaguchi T, Chong SH, Hirata F
1035 - 1044	Diffusion in dilute binary fluids confined in porous structures near the solvent critical point De S, Shapir Y, Chimowitz EH
1045 - 1052	Structural, electronic, and vibrational properties of solid Sr(OH)(2), calculated with different Hamiltonians Merawa M, Civalleri B, Ugliengo P, Noel Y, Lichanot A
1053 - 1065	Competitive adsorption in model charged protein mixtures: Equilibrium isotherms and kinetics behavior Fang F, Szleifer I
1066 - 1069	Solitonic mechanism of structural transition in polymer-clay nanocomposites Gendelman OV, Manevitch LI, Manevitch OL
1070 - 1077	On a reformulation of the theory of Lifshitz-van der Waals interactions in multilayered systems Podgornik R, Hansen PL, Parsegian VA
1078 - 1084	High pressure x-ray study on anthracene Oehzelt M, Heimel G, Resel R, Puschnig P, Hummer K, Ambrosch-Draxl C, Takemura K, Nakayama A
1085 - 1092	Adsorption of methylchloride on Si(100) from first principles Romero AH, Sbraccia C, Silvestrelli PL, Ancilotto F
1093 - 1104	Combined effects of diffusion, nonuniform-gradient magnetic fields, and restriction on an arbitrary coherence pathway Zielinski LJ, Sen PN
1105 - 1114	The monolayer structure of CO2 adsorbed on the NaCl(100) single crystal surface: A tensor low-energy electron diffraction analysis Vogt J, Weiss H
1115 - 1126	Modeling the adsorption of norbornadiene on the Si(001) surface: The predominance of non-[2+2]-cycloaddition products Bilic A, Reimers JR, Hush NS
1127 - 1135	Structural and thermal properties of silicon-doped fullerenes Marcos PA, Alonso JA, Molina LM, Rubio A, Lopez MJ
1136 - 1147	A model metal potential exhibiting polytetrahedral clusters Doye JPK
1148 - 1156	The use of molecular dynamics for the study of solution properties of guar gum Laguna MTR, Tarazona MP, Saiz E
1157 - 1164	Phase behavior of charged lipid bilayer membranes with added electrolyte Komura S, Shirotori H, Kato T
1165 - 1173	Effect of confinement on DNA dynamics in microfluidic devices Jendrejack RM, Schwartz DC, Graham MD, de Pablo JJ
1174 - 1180	Finite size scaling of structural transitions in a simulated protein with secondary and tertiary structure Chapagain PP, Gerstman BS
1181 - 1196	Entropic barriers, activated hopping, and the glass transition in colloidal suspensions Schweizer KS, Saltzman EJ
1197 - 1203	Transport coefficients in glassy colloidal fluids Saltzman EJ, Schweizer KS
1204 - 1207	Bond-length-alternation and the hyperpolarizabilities of a charged soliton in polyenic chains An Z, Wong KY
1208 - 1213	Solvent effects on the electronic structure of a newly synthesized two-photon polymerization initiator Wang CK, Zhao K, Su Y, Ren Y, Zhao X, Luo Y
1214 - 1222	Local structure in nematic and isotropic liquid crystals Phuong NH, Schmid F
1223 - 1231	Conformation of a diblock or random square-well copolymer in dilute solution Cai J, Prausnitz JM
1232 - 1247	Aggregation and counterion condensation in solution of charged proteinlike copolymers: A molecular-dynamics study Khalatur PG, Khokhlov AR, Mologin DA, Reineker P
1248 - 1256	Mean-field approach for a statistical mechanical model of proteins Bruscolini P, Cecconi F
1257 - 1270	A Monte Carlo study of effects of chain stiffness and chain ends on dilute solution behavior of polymers. II. Second virial coefficient Yamakawa H, Yoshizaki T
1271 - 1278	Effect of tacticity on the local dynamics of polypropylene melts Arrighi V, Batt-Coutrot D, Zhang CH, Telling MTF, Triolo A
1279 - 1280	Relativistic Gaussian basis sets for molecular calculations: Tl-Lr Koga T, Tatewaki H, Matsuoka O
1281 - 1281	Bond-breaking bifurcation states in carbon nanotube fracture (vol 118, pg 9485, 2003) Dumitrica T, Belytschko T, Yakobson BI
1282 - 1282	Ionization potentials and structures of small indium monoxide clusters (vol 118, pg 5862, 2003) Janssens E, Neukermans S, Vanhoutte F, Silverans RE, Lievens P, Navarro-Vazquez A, Schleyer PVR