The Journal of Chemical Physics, 2003, V 118, N 13, 1 April.


COMMUNICATIONS

TE Dynamic crossover in supercooled liquids induced by high pressure AU Riccardo Casalini, Marian Paluch, and C.Michael Roland PP 5701-5703
ARTICLES

Theoretical Methods and Algorithms
TE Interionic potentials from ab initio molecular dynamics: The alkaline earth oxides CaO, SrO, and BaO AU Andres Aguado, Leonardo Bernasconi, and Paul A.Madden PP 5704-5717 TE Oxide potentials from ab initio molecular dynamics: An assessment of their transferability AU Andres Aguado and Paul A.Madden PP 5718-5728 TE Quantum soliton dynamics in vibrational chains: Comparison of fully correlated, mean field, and classical dynamics AU Daniel Neuhauser, Roi Baer, and Ronnie Kosloff PP 5729-5735 TE Pair-correlated coupled cluster theory: An alternative multireference coupled cluster method AU Shuhua Li, Jing Ma, and Yuansheng Jiang PP 5736-5745 TE Relativistic nuclear magnetic resonance chemical shifts of heavy nuclei with pseudopotentials and the zeroth-order regular approximation AU Jonathan R.Yates, Chris J.Pickard, Mike C.Payne, and Francesco Mauri PP 5746-5753 TE A realistic chemical system presenting a self-organized critical behavior AU Bernard Gaveau, Daniel Latremoliere, and Michel Moreau PP 5754-5758 TE Generating generalized distributions from dynamical simulation AU Eric J.Barth, Brian B.Laird, and Benedict J.Leimkuhler PP 5759-5768 TE Equilibrium free energies from path sampling of nonequilibrium trajectories AU Sean X.Sun PP 5769-5775 TE The analytical energy gradient scheme in the Gaussian based Hartree-Fock and density functional theory for two-dimensional systems using the fast multipole method AU Motoi Tobita, So Hirata, and Rodney J.Bartlett PP 5776-5792
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Structure effects on the energetic, electronic, and magnetic properties of palladium nanoparticles AU Wenqin Zhang, Qingfeng Ge, and Lichang Wang PP 5793-5801 TE Jahn-Teller triplet excited state structures and spectra of zinc complexes of porphyrin and phthalocyanine: A density functional theory study AU Kiet A.Nguyen and Ruth Pachter PP 5802-5810 TE Theoretical investigation on the valence ionization spectra of Cl_{2}O, ClOOCl, and F_{2}O by correlation-based configuration interaction methods AU Pasquale Tomasello, Masahiro Ehara, and Hiroshi Nakatsuji PP 5811-5820 TE Absolute chlorine and hydrogen atom quantum yield measurements in the 193.3 nm photodissociation of CH_{3}CFCl_{2} (HCFC-141b) AU Almuth Laeuter, Dhanya Suresh, and Hans-Robert Volpp PP 5821-5830 TE Wave packet dynamics along bifurcating reaction paths AU B.Lasorne, G.Dive, D.Lauvergnat, and M.Desouter-Lecomte PP 5831-5840 TE Addition of water and methanol to Al_{3}O_{3}^{-} studied by mass spectrometry and anion photoelectron spectroscopy AU F.Ahu Akin and Caroline Chick Jarrold PP 5841-5851 TE Semiclassical estimation of Franck-Condon factors and transition rates for vertical and nonvertical transitions AU A.V.Sergeev and Bilha Segev PP 5852-5861 TE Ionization potentials and structures of small indium monoxide clusters AU E.Janssens, S.Neukermans, F.Vanhoutte, R.E.Silverans, P.Lievens, A.Navarro-Vazquez, and P.v.R.Schleyer PP 5862-5871 TE A spin-orbit coupling study on the spin inversion processes in the direct methane-to-methanol conversion by FeO^{+} AU Yoshihito Shiota and Kazunari Yoshizawa PP 5872-5879 TE Theoretical investigation of Jahn-Teller and pseudo-Jahn-Teller interactions in the ammonia cation AU Clemens Woywod, Sandra Scharfe, Robert Krawczyk, Wolfgang Domcke, and Horst Koeppel PP 5880-5893 TE Absolute cross sections for electron-impact ionization of N_{2}O, H_{2}S, and CS_{2} from threshold to 1000 eV AU B.G.Lindsay, R.Rejoub, and R.F.Stebbings PP 5894-5900
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Cavity formation and preferential interactions in urea solutions: Dependence on urea aggregation AU Samantha Weerasinghe and Paul E.Smith PP 5901-5910 TE Poiseuille advection of chemical reaction fronts: Eikonal approximation AU Robert S.Spangler and Boyd F.Edwards PP 5911-5915 TE Solvent effects on the ultrafast dynamics and spectroscopy of the charge-transfer-to-solvent reaction of sodide AU Erik R.Barthel, Ignacio B.Martini, Erno Keszei, and Benjamin J.Schwartz PP 5916-5931 TE Rectification of thermodynamic inequalities AU Dor Ben-Amotz and J.M.Honig PP 5932-5936 TE Transitions in ZnS and CdSe quantum dots and wave-function symmetry AU B.Zorman and R.A.Friesner PP 5937-5946 TE Critical behaviors of the sound attenuation in a spin-1 Ising model AU Mustafa Keskin and Riza Erdem PP 5947-5954 TE Solvation dynamics of coumarin 153 in dimethylsulfoxide-water mixtures: Molecular dynamics simulations AU Lucimara R.Martins, Alejandro Tamashiro, Daniel Laria, and Munir S.Skaf PP 5955-5963 TE The self-association of acebutolol: Conductometry and light scattering AU Juan M.Ruso, Jose L.Lopez-Fontan, Gerardo Prieto, and Felix Sarmiento PP 5964-5970 TE Diffusive relaxation processes and low-frequency dynamical properties in bulk and confined ethylene glycol by neutron spectroscopy AU V.Crupi, D.Majolino, P.Migliardo, and V.Venuti PP 5971-5978 TE Glassy states of clusters with pairwise atomic interactions AU R.Stephen Berry and Boris M.Smirnov PP 5979-5986 TE Hydrogen bonding in solid ammonia from ab initio calculations AU A.D.Fortes, J.P.Brodholt, I.G.Wood, and L.Vocadlo PP 5987-5994 TE Picosecond absorption saturation dynamics in neutral [M(R,R'timdt)_{2}] metal-dithiolenes AU T.Cassano, R.Tommasi, L.Nitti, M.C.Aragoni, M.Arca, C.Denotti, F.A.Devillanova, F.Isaia, V.Lippolis, F.Lelj, and P.Romaniello PP 5995-6002
Surfaces, Interfaces, and Materials
TE Effects of the diffusion of subsurface O atoms on the transient yielding of CO_{2} AU P.C.T.D'Ajello, P.R.Hauser, and W.Figueiredo PP 6003-6007 TE Phase behavior of symmetric binary mixture with partially miscible components in slitlike pores: Density functional approach AU Arturo Martinez, Orest Pizio, and Stefan Sokolowski PP 6008-6016 TE Electron paramagnetic resonance and quantum-mechanical analysis of binuclear niobium clusters in lithium-niobium phosphate glasses AU R.R.Rakhimov, V.J.Turney, D.E.Jones, S.N.Dobryakov, Yu.A.Borisov, A.I.Prokof'ev, and A.I.Aleksandrov PP 6017-6021 TE Density-functional theory studies of xanthate adsorption on the pyrite FeS_{2}(110) and (111) surfaces AU Andrew Hung, Irene Yarovsky, and Salvy P.Russo PP 6022-6029 TE Theoretical analysis of the coverage dependence of enantioselective chemisorption on a chirally templated surface AU F.Roma, G.Zgrablich, D.Stacchiola, and W.T.Tysoe PP 6030-6037 TE The first in situ ^{7}Li nuclear magnetic resonance study of lithium insertion in hard-carbon anode materials for Li-ion batteries AU Michel Letellier, Frederic Chevallier, Christian Clinard, Elzbieta Frackowiak, Jean-Noeel Rouzaud, Francois Beguin, Mathieu Morcrette, and Jean-Marie Tarascon PP 6038-6045 TE Dinitrosyl formation as an intermediate stage of the reduction of NO in the presence of MoO_{3} AU Ioannis N.Remediakis, Efthimios Kaxiras, Melvin Chen, and Cynthia M.Friend PP 6046-6051 TE Molecular dynamics in grafted layers of poly(dimethylsiloxane) AU L.Hartmann, F.Kremer, P.Pouret, and L.Leger PP 6052-6058 TE Structural investigation of glycine on Cu(100) and comparison to glycine on Cu(110) AU J.-H.Kang, R.L.Toomes, M.Polcik, M.Kittel, J.-T Hoeft, V.Efstathiou, D.P.Woodruff, and A.M.Bradshaw PP 6059-6071 TE Vibronic effects in off-resonant molecular wire conduction AU Alessandro Troisi, Mark A.Ratner, and Abraham Nitzan PP 6072-6082 TE Adsorption structure of 2-butyne on Si(100)-(2x1) AU Ki-Yeo Kim, Jung-Hwan Kim, Jun-Hyung Cho, Leonard Kleinman, and Heon Kang PP 6083-6088 TE Theoretical and experimental study of the chemisorption of 1,3 disilabutane on the Si(100) surface AU G.Valente, C.R.Stoldt, R.Maboudian, and C.Carraro PP 6089-6097
Polymers, Biopolymers, and Complex Systems
TE On the role of connectivity in the relative stability of crystal types for model polymeric solids AU Nazar Sushko, Paul van der Schoot, and M.A.J.Michels PP 6098-6101 TE Origin of scaling behavior of protein packing density: A sequential Monte Carlo study of compact long chain polymers AU Jinfeng Zhang, Rong Chen, Chao Tang, and Jie Liang PP 6102-6109 TE Apparent exponents for the chain length dependence of the volume fraction in critical polymer solutions AU Leonid V.Yelash, Thomas Kraska, Attila R.Imre, and Sylwester J.Rzoska PP 6110-6119
LETTERS TO THE EDITOR

Errata
TE Erratum: "Effects of nucleation transcience on crystallization kinetics under strongly nonequilibrium conditions" [J. Chem. Phys., v.117, 10739 (2002)] AU Marios D.Demetriou, Nasr M.Ghoniem, and Adrienne S.Lavine PP 6120