The Journal of Chemical Physics, 2003, V 119, N 2, July 8.


COMMUNICATIONS

TE Getting ahead of IVR: A demonstration of mid-infrared induced molecular dissociation on a sub-statistical time scale AU Lars Windhorn, Jake S.Yeston, Thomas Witte, Werner Fus, Marcus Motzkus, Detlev Proch, Karl-Ludwig Kompa, and C.Bradley Moore PP 641-645
ARTICLES

Theoretical Methods and Algorithms
TE Normal-mode analysis without the Hessian: A driven molecular-dynamics approach AU Joel M.Bowman, Xiubin Zhang, and Alex Brown PP 646-650 TE Molecular gradients for the second-order generalized Van Vleck variant of multireference perturbation theory AU Timothy J.Dudley, Yuriy G.Khait, and Mark R.Hoffmann PP 651-660 TE Non-Markovian effects on quantum optimal control of dissipative wave packet dynamics AU Yukiyoshi Ohtsuki PP 661-671 TE Combined electronic and nuclear dynamics in a simple model system AU M.Erdmann, P.Marquetand, and V.Engel PP 672-679 TE Quantum phase-space function formulation of reactive flux theory AU Debashis Barik, Suman Kumar Banik, and Deb Shankar Ray PP 680-695 TE Accurate adiabatic connection curve beyond the physical interaction strength AU R.J.Magyar, W.Terilla, and K.Burke PP 696-700 TE 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 AU Michael Filatov and Dieter Cremer PP 701-712 TE A new efficient approach to the direct restricted active space self-consistent field method AU Michael Klene, Michael A.Robb, Lluis Blancafort, and Michael J.Frisch PP 713-728 TE Computational method for calculating multidimensional Franck-Condon factors: Based on Sharp-Rosenstock's method AU Hiroto Kikuchi, Minoru Kubo, Noboru Watanabe, and Hideo Suzuki PP 729-736
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Theoretical study of the low-lying excited singlet states of furan AU E.V.Gromov, A.B.Trofimov, N.M.Vitkovskaya, J.Schirmer, and H.Koeppel PP 737-753 TE Cluster dynamics in the range N=2-20: High resolution infrared spectra of He_{N}-CO AU Jian Tang and A.R.W.McKellar PP 754-764 TE Molecular simulation study of nanoscale friction between alkyl monolayers on Si(111) immersed in solvents AU Luzheng Zhang and Shaoyi Jiang PP 765-770 TE Velocity-map imaging study of the O(^{3}P)+N_{2} product channel following 193 nm photolysis of N_{2}O AU M.Brouard, A.P.Clark, C.Vallance, and O.S.Vasyutinskii PP 771-780 TE Theoretical studies of photoelectron spectra of SO_{4}^{2-}(H_{2}O)_{n} clusters and the extrapolation to bulk solution AU Chang-Guo Zhan, Fang Zheng, and David A.Dixon PP 781-793 TE Accurate dipole polarizabilities of small silicon clusters from ab initio and density functional theory calculations AU George Maroulis, Didier Begue, and Claude Pouchan PP 794-797 TE Relativistic and correlated calculations on the ground and excited states of ThO AU Jozef Paulovic, Takahito Nakajima, Kimihiko Hirao, Roland Lindh, and Per Ake Malmqvist PP 798-805 TE Shape dependent small cluster kinetics in the two-dimensional Ising model beyond the classical approximations AU Gersh O.Berim and Eli Ruckenstein PP 806-813 TE Gas phase electronic spectra of the linear carbon chains HC_{2n+1}H (n=3-6,9) AU H.Ding, T.W.Schmidt, T.Pino, A.E.Boguslavskiy, F.Guethe, and J.P.Maier PP 814-819 TE Production of electronically excited CH via the vacuum ultraviolet photodissociation of ethylene and the possible role of the ethylidene isomer AU John O'Reilly, Stephane Douin, Severine Boye, Niloufar Shafizadeh, and Dolores Gauyacq PP 820-826 TE Photodissociation dynamics of propene at 157.6 nm: Kinetic energy distributions and branching ratios AU Shih-Huang Lee, Yin-Yu Lee, Yuan T.Lee, and Xueming Yang PP 827-838 TE Dissociative recombination of dications AU K.Seiersen, O.Heber, M.J.Jensen, C.P.Safvan, and L.H.Andersen PP 839-843 TE Accurate relativistic many-body calculations of van der Waals coefficients C_{8} and C_{10} for alkali-metal dimers AU Sergey G.Porsev and Andrei Derevianko PP 844-850 TE A quantitative theory and computational approach for the vibrational Stark effect AU Scott H.Brewer and Stefan Franzen PP 851-858 TE Low-energy electron scattering by methylsilane AU M.H.F.Bettega, C.Winstead, and V.McKoy PP 859-865 TE Fine-structure effects in vibrational relaxation at ultralow temperatures AU Alessandro Volpi and John L.Bohn PP 866-871 TE Anion photoelectron spectroscopy of solvated transition state precursors AU Harry Gomez, Giovanni Meloni, James Madrid, and Daniel M.Neumark PP 872-879 TE Pure rotational spectrum and model calculations of indole-water AU Susana Blanco, Juan C.Lopez, Jose L.Alonso, Paolo Ottaviani, and Walther Caminati PP 880-886 TE Dissection of rovibronic band structure by polarization-resolved degenerate four-wave mixing spectroscopy AU Alfredo E.Bracamonte and Patrick H.Vaccaro PP 887-901 TE Electron detachment energies in high-symmetry alkali halide solvated-electron anions AU Iwona Anusiewicz, Joanna Berdys, Jack Simons, and Piotr Skurski PP 902-908 TE Ab initio study of Rg-N_{2} and Rg-C_{2} van der Waals complexes (Rg=He, Ne, Ar) AU Ketan Patel, Peter R.Butler, Andrew M.Ellis, and Martyn D.Wheeler PP 909-920 TE Photoionization and ab initio study of trichloromethylsilane AU K.T.Lu, C.I.Ma, S.Y.Chiang, and J.M.Chen PP 921-927 TE Intracluster superelastic scattering via sequential photodissociation in small HI clusters AU D.Chastaing, J.Underwood, and C.Wittig PP 928-938
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Elastic properties of two-dimensional hard disks in the close-packing limit AU K.W.Wojciechowski, K.V.Tretiakov, A.C.Branka, and M.Kowalik PP 939-946 TE Prediction of thermodynamic properties of krypton by Monte Carlo simulation using ab initio interaction potentials AU Afshin Eskandari Nasrabad and Ulrich K.Deiters PP 947-952 TE Molecular collective dynamics in solid para-hydrogen and ortho-deuterium: The Parrinello-Rahman-type path integral centroid molecular dynamics approach AU Hiroaki Saito, Hidemi Nagao, Kiyoshi Nishikawa, and Kenichi Kinugawa PP 953-963 TE The fluid-solid equilibrium for a charged hard sphere model revisited AU Carlos Vega, Jose L.F.Abascal, Carl McBride, and Fernando Bresme PP 964-971 TE Variational mean spherical scaling approximation for nonspherical ions: The case of asymmetrical dimers AU Samuel Santana and Esov S.Velazquez PP 972-977 TE USHER: An algorithm for particle insertion in dense fluids AU R.Delgado-Buscalioni and P.V.Coveney PP 978-987 TE Electronic and vibrational coherence effects in broadband transient absorption spectroscopy with chirped supercontinuum probing AU Alexander L.Dobryakov, Sergey A.Kovalenko, and Nikolaus P.Ernsting PP 988-1002 TE Optical response functions with semiclassical dynamics AU W.G.Noid, Gregory S.Ezra, and Roger F.Loring PP 1003-1020 TE Theoretical study of the molecular motion of liquid water under high pressure AU T.Yamaguchi, S.-H.Chong, and F.Hirata PP 1021-1034
Surfaces, Interfaces, and Materials
TE Diffusion in dilute binary fluids confined in porous structures near the solvent critical point AU S.De, Y.Shapir, and E.H.Chimowitz PP 1035-1044 TE Structural, electronic, and vibrational properties of solid Sr(OH)_{2}, calculated with different Hamiltonians AU Mohammadou Merawa, Bartolomeo Civalleri, Piero Ugliengo, Yves Noeel, and Albert Lichanot PP 1045-1052 TE Competitive adsorption in model charged protein mixtures: Equilibrium isotherms and kinetics behavior AU F.Fang and I.Szleifer PP 1053-1065 TE Solitonic mechanism of structural transition in polymer-clay nanocomposites AU O.V.Gendelman, L.I.Manevitch, and O.L.Manevitch PP 1066-1069 TE On a reformulation of the theory of Lifshitz-van der Waals interactions in multilayered systems AU Rudi Podgornik, Per Lyngs Hansen, and V.Adrian Parsegian PP 1070-1077 TE High pressure x-ray study on anthracene AU Martin Oehzelt, Georg Heimel, Roland Resel, Peter Puschnig, Kerstin Hummer, Claudia Ambrosch-Draxl, Kenichi Takemura, and Atsuko Nakayama PP 1078-1084 TE Adsorption of methylchloride on Si(100) from first principles AU Aldo H.Romero, Carlo Sbraccia, Pier Luigi Silvestrelli, and Francesco Ancilotto PP 1085-1092 TE Combined effects of diffusion, nonuniform-gradient magnetic fields, and restriction on an arbitrary coherence pathway AU Lukasz J.Zielinski and Pabitra N.Sen PP 1093-1104 TE The monolayer structure of CO_{2} adsorbed on the NaCl(100) single crystal surface: A tensor low-energy electron diffraction analysis AU J.Vogt and H.Weiss PP 1105-1114 TE Modeling the adsorption of norbornadiene on the Si(001) surface: The predominance of non-[2+2]-cycloaddition products AU Ante Bilic, Jeffrey R.Reimers, and Noel S.Hush PP 1115-1126 TE Structural and thermal properties of silicon-doped fullerenes AU P.A.Marcos, J.A.Alonso, L.M.Molina, A.Rubio, and M.J.Lopez PP 1127-1135 TE A model metal potential exhibiting polytetrahedral clusters AU Jonathan P.K.Doye PP 1136-1147
Polymers, Biopolymers, and Complex Systems
TE The use of molecular dynamics for the study of solution properties of guar gum AU M.Teresa R.Laguna, M.Pilar Tarazona, and Enrique Saiz PP 1148-1156 TE Phase behavior of charged lipid bilayer membranes with added electrolyte AU Shigeyuki Komura, Hisashi Shirotori, and Tadashi Kato PP 1157-1164 TE Effect of confinement on DNA dynamics in microfluidic devices AU Richard M.Jendrejack, David C.Schwartz, Michael D.Graham, and Juan J.de Pablo PP 1165-1173 TE Finite size scaling of structural transitions in a simulated protein with secondary and tertiary structure AU Prem P.Chapagain and Bernard S.Gerstman PP 1174-1180 TE Entropic barriers, activated hopping, and the glass transition in colloidal suspensions AU Kenneth S.Schweizer and Erica J.Saltzman PP 1181-1196 TE Transport coefficients in glassy colloidal fluids AU Erica J.Saltzman and Kenneth S.Schweizer PP 1197-1203 TE Bond-length-alternation and the hyperpolarizabilities of a charged soliton in polyenic chains AU Z.An and K.Y.Wong PP 1204-1207 TE Solvent effects on the electronic structure of a newly synthesized two-photon polymerization initiator AU Chuan-Kui Wang, Ke Zhao, Yan Su, Yan Ren, Xian Zhao, and Yi Luo PP 1208-1213 TE Local structure in nematic and isotropic liquid crystals AU Nguyen Hoang Phuong and Friederike Schmid PP 1214-1222 TE Conformation of a diblock or random square-well copolymer in dilute solution AU Jun Cai and John M.Prausnitz PP 1223-1231 TE Aggregation and counterion condensation in solution of charged proteinlike copolymers: A molecular-dynamics study AU Pavel G.Khalatur, Alexei R.Khokhlov, Dmirtii A.Mologin, and Peter Reineker PP 1232-1247 TE Mean-field approach for a statistical mechanical model of proteins AU Pierpaolo Bruscolini and Fabio Cecconi PP 1248-1256 TE A Monte Carlo study of effects of chain stiffness and chain ends on dilute solution behavior of polymers. II. Second virial coefficient AU Hiromi Yamakawa and Takenao Yoshizaki PP 1257-1270 TE Effect of tacticity on the local dynamics of polypropylene melts AU Valeria Arrighi, Delphine Batt-Coutrot, Chuhong Zhang, Mark T.F.Telling, and Alessandro Triolo PP 1271-1278
LETTERS TO THE EDITOR

Notes
TE Relativistic Gaussian basis sets for molecular calculations: Tl-Lr AU Toshikatsu Koga, Hiroshi Tatewaki, and Osamu Matsuoka PP 1279-1280
Errata
TE Publisher's Note: "Bond-breaking bifurcation states in carbon nanotube fracture" [J. Chem. Phys. 118, 9485 (2003)] AU Traian Dumitrica, Ted Belytschko, and Boris I.Yakobson PP 1281 TE Publisher's Note: "Ionization potentials and structures of small indium monoxide clusters" [J. Chem. Phys., v.118, 5862 (2003)] AU E.Janssens, S.Neukermans, F.Vanhoutte, R.E.Silverans, P.Lievens, A.Navarro-Vazquez, and P.v.R.Schleyer PP 1282