The Journal of Chemical Physics, 2002, V 117, N 5, 1 August.


TE Atomic layer deposition of hafnium oxide: A detailed reaction mechanism from first principles AU Yuniarto Widjaja and Charles B.Musgrave PP 1931-1934 TE Pulsed field gradient nuclear magnetic resonance study of long-range diffusion in beds of NaX zeolite: Evidence for different apparent tortuosity factors in the Knudsen and bulk regimes AU O.Geier, S.Vasenkov, and J.Kaerger PP 1935-1938 TE The ionization energy of methylene (CH_{2}) from a rotationally resolved photoelectron spectrum and its thermochemical implications AU S.Willitsch, L.L.Imbach, and F.Merkt PP 1939-1940

Theoretical Methods and Algorithms
TE Energy- versus amplitude-corrected coupled-cluster approaches. III. Accurate computation of spectroscopic data exemplified on the HF molecule AU Xiangzhu Li and Josef Paldus PP 1941-1955 TE Estimating electron correlation energies of A_{2} from A^{-} and A^{+} ionic units with a simple scaling approach AU Shuping Zhuo, Jichong Wei, Guanzhi Ju, and Zhaorong Wei PP 1956-1961 TE The optimal tunneling path for the proton transfer in malonaldehyde AU Christofer S.Tautermann, Andreas F.Voegele, Thomas Loerting, and Klaus R.Liedl PP 1962-1966 TE An accurate semiclassical method to predict ground-state tunneling splittings AU Christofer S.Tautermann, Andreas F.Voegele, Thomas Loerting, and Klaus R.Liedl PP 1967-1974 TE Dynamics of a local algorithm for simulating Coulomb interactions AU A.C.Maggs PP 1975-1981 TE Local weak-pairs pseudospectral multireference configuration interaction AU Derek Walter, Andrew B.Szilva, Keith Niedfeldt, and Emily A.Carter PP 1982-1993 TE Relationship between magnetic shielding and magnetizability AU Tomasz Janowski and Krzysztof Wolinski PP 1994-2002
Gas Phase Dynamics and Structure: Spectroscopy, Molecular
Interactions, Scattering, and Photochemistry
TE Water hexamer clusters: Structures, energies, and predicted mid-infrared spectra AU Martin Losada and Samuel Leutwyler PP 2003-2016 TE Atom-radical reaction dynamics of O(^{3}P)+C_{3}H_{5}-->C_{3}H_{4}+OH: Nascent rovibrational state distributions of product OH AU Jong-Ho Park, Hohjai Lee, Han-Cheol Kwon, Hee-Kyung Kim, Young-Sang Choi, and Jong-Ho Choi PP 2017-2029 TE An exact variational method to calculate vibrational energies of five atom molecules beyond the normal mode approach AU Hua-Gen Yu PP 2030-2037 TE Photodissociation of C_{6}H_{5}I, C_{6}F_{5}I, and related iodides in the ultraviolet AU K.Kavita and Puspendu K.Das PP 2038-2044 TE Excited and ionized states of aniline: Symmetry adapted cluster configuration interaction theoretical study AU Yasushi Honda, Masahiko Hada, Masahiro Ehara, and Hiroshi Nakatsuji PP 2045-2052 TE Quantum dynamics study on predissociation of H_{3} Rydberg states: Importance of indirect mechanism AU Motomichi Tashiro and Shigeki Kato PP 2053-2062 TE Exotic isomers of dicyanoacetylene: A density functional theory and ab initio study AU Robert Kolos PP 2063-2067 TE Laser induced reactions in a 22-pole ion trap: C_{2}H_{2}^{+}+hnu_{3}+H_{2}-->C_{2}H_{3}^{+}+H AU Stephan Schlemmer, Emmanuelle Lescop, Jan von Richthofen, Dieter Gerlich, and Mark A.Smith PP 2068-2075 TE Potential energy surface for the CH_{3}+HBr-->CH_{4}+Br hydrogen abstraction reaction: Thermal and state-selected rate constants, and kinetic isotope effects AU J.Espinosa-Garcia PP 2076-2086 TE Ion imaging studies of Cl(^{2}P_{3/2}) fragments arising in the visible photolysis of BrCl: Measurement of orientation, alignment, and alignment-free anisotropy parameters AU Eloy R.Wouters, Marco Beckert, Lucy J.Russell, Keith N.Rosser, Andrew J.Orr-Ewing, Michael N.R.Ashfold, and Oleg S.Vasyutinskii PP 2087-2096 TE Photodissociation of laser aligned iodobenzene: Towards selective photoexcitation AU Mikael D.Poulsen, Esben Skovsen, and Henrik Stapelfeldt PP 2097-2102 TE Hyperfine coupling constants and electron-spin g-factors of B_{2}^{+}, Al_{2}^{+}, Ga_{2}^{+}, BAl^{+}, BGa^{+}, and AlGa^{+}: An ab initio study AU Pablo J.Bruna and Friedrich Grein PP 2103-2111 TE Electron spin-polarized alkaline-earth ions produced by multiphoton ionization AU Takashi Nakajima and Nobuaki Yonekura PP 2112-2119 TE Infrared spectroscopy to probe structure and growth dynamics in Fe^{+}-(CO_{2})_{n} clusters AU G.Gregoire and M.A.Duncan PP 2120-2130 TE Resonant-enhanced two photon ionization and mass-analyzed threshold ionization spectroscopy of jet-cooled 2-aminopyridines (2AP-NH_{2},-NHD,-NDH,-ND_{2}) AU Sun Jong Baek, Kyo-Won Choi, Young S.Choi, and Sang Kyu Kim PP 2131-2140 TE Excited state dynamics of Cl_{2}O in the near ultraviolet AU Robert Aures, Karl-Heinz Gericke, Christof Maul, Gundula Trott-Kriegeskorte, Masahiro Kawasaki, and Yukio Nakano PP 2141-2150 TE Calculation of the transport properties of carbon dioxide. I. Shear viscosity, viscomagnetic effects, and self-diffusion AU Steffen Bock, Eckard Bich, Eckhard Vogel, Alan S.Dickinson, and Velisa Vesovic PP 2151-2160
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE What can be learned from the schematic mode-coupling approach to experimental data? AU V.Krakoviack and C.Alba-Simionesco PP 2161-2171 TE The energy landscape for solvent dynamics in electron transfer reactions: A minimalist model AU Y.Tanimura, V.B.P.Leite, and J.N.Onuchic PP 2172-2179 TE Interplay between partial incoherence, partial inelasticity, resonance, and heterogeneity in long-range electron transfer and transport AU Xiang Yang Yu, Hou Yu Zhang, Ping Han, Xin-Qi Li, and YiJing Yan PP 2180-2186 TE Large deuterium isotope effect in the rotational diffusion of anthraquinone dyes in liquid solution AU D.Paparo, C.Manzo, L.Marrucci, and M.Kreuzer PP 2187-2191 TE Dynamic light scattering studies of supercooled phenylphthalein-dimethylether dynamics under high pressure AU Adam Patkowski, Marian Paluch, and Hartmut Kriegs PP 2192-2198 TE Thermal effects on the Cl^{-}+ClCH_{2}CN reaction by Car-Parrinello molecular dynamics AU Marco Pagliai, Simone Raugei, Gianni Cardini, and Vincenzo Schettino PP 2199-2204 TE Effect of chemical reactions on the transport coefficients of binary mixtures AU Giselle M.Alves and Gilberto M.Kremer PP 2205-2215 TE Interaction-site model description of the reorientational relaxation of molecular liquids: Incorporation of the interaxial coupling into the site-site generalized Langevin/mode-coupling theory AU T.Yamaguchi and F.Hirata PP 2216-2224 TE Quantum effects in the solid-liquid phase diagram of Ne_{13} and (para-H_{2})_{13} AU Gustavo E.Lopez PP 2225-2231 TE Thermodynamics of the photoferroelectric effect in smectic-C^{*} liquid crystals AU Arne Langhoff and Frank Giesselmann PP 2232-2237 TE Solvation dynamics following electron photodetachment from I^{-} in aqueous clusters AU M.Dolores Elola and Daniel Laria PP 2238-2245 TE Kinetics of fluorescence quenching of S_{2}-thioketones studied by the Smoluchowski-Collins-Kimball model: Standard systems AU Ewa Krystkowiak and Andrzej Maciejewski PP 2246-2254 Surfaces, Interfaces, and Materials TE Energy dependence of diffractive and rotationally inelastic scattering of D_{2} from NiAl(110) AU D.Farias, R.Miranda, and K.H.Rieder PP 2255-2263 TE CO on Pt(111) puzzle: A possible solution AU Ilya Grinberg, Yashar Yourdshahyan, and Andrew M.Rappe PP 2264-2270 TE New insight into the orientational order of water molecules at the water/1,2-dichloroethane interface: A Monte Carlo simulation study AU Pal Jedlovszky, Arpad Vincze, and George Horvai PP 2271-2280 TE Interaction of molecular and atomic hydrogen with (5,5) and (6,6) single-wall carbon nanotubes AU J.S.Arellano, L.M.Molina, A.Rubio, M.J.Lopez, and J.A.Alonso PP 2281-2288 TE Self-diffusion of fluids in narrow cylindrical pores AU K.K.Mon and J.K.Percus PP 2289-2292 TE A Monte Carlo simulation for the stripping of the sqrt(f)3xsqrt(f)3 R30d alkanethiol lattice from Au(111) terraces and steps AU H.Martin, C.Vericat, G.Andreasen, M.E.Vela, and R.C.Salvarezza PP 2293-2298 TE Bonding of NO to NiO(100) and Ni_{x}Mg_{1-x}O(100) surfaces: A challenge for theory AU Cristiana Di Valentin, Gianfranco Pacchioni, Thomas Bredow, David Dominguez-Ariza, and Francesc Illas PP 2299-2306 TE The morphology of coexisting liquid and frozen phases in porous materials as revealed by exchange of nuclear spin magnetization followed by ^{1}H nuclear magnetic resonance AU Rustem Valiullin and Istvan Furo PP 2307-2316 TE The effect of pressure on the structural and secondary relaxations in 1,1'-bis (p-methoxyphenyl) cyclohexane AU S.Hensel-Bielowka, J.Ziolo, M.Paluch, and C.M.Roland PP 2317-2323 TE Electron-intramolecular-phonon coupling and possible superconductivity in negatively charged coronene and corannulene AU Takashi Kato and Tokio Yamabe PP 2324-2331
Polymers, Biopolymers, and Complex Systems
TE Detailed investigations on the photophysical properties of poly(2,5-pyridine diyl) AU S.Sinha, C.Rothe, A.Beeby, L.E.Horsburgh, and A.P.Monkman PP 2332-2336 TE Helix formation and folding in an artificial peptide AU Nelson A.Alves and Ulrich H.E.Hansmann PP 2337-2343 TE Effective attractions between like-charged colloidal particles AU M.D.Carbajal-Tinoco and P.Gonzalez-Mozuelos PP 2344-2350 TE Corrections to the strong-stretching theory of polymer brushes due to the entropy of the free ends AU M.W.Matsen PP 2351-2358 TE Dynamics and rheology of a supercooled polymer melt in shear flow AU Ryoichi Yamamoto and Akira Onuki PP 2359-2367 TE Density functional theory for inhomogeneous mixtures of polymeric fluids AU Yang-Xin Yu and Jianzhong Wu PP 2368-2376 TE Brownian dynamics simulations of attractive polymers in solution AU C.Xiao and D.M.Heyes PP 2377-2388 TE Radial aspect of local dynamics in polybutadiene melts as studied by molecular dynamics simulation: To hop or not to hop AU Eung-Gun Kim and Wayne L.Mattice PP 2389-2396 TE A molecular based continuum approach for the dielectric permittivity of liquids and liquid crystals AU Andrea di Matteo and Alberta Ferrarini PP 2397-2414 TE Self-trapping of the amide I band in a peptide model crystal AU J.Edler and P.Hamm PP 2415-2424 TE Reptation in the Rubinstein-Duke model: The influence of end-reptons dynamics AU Enrico Carlon, Andrzej Drzewinski, and J.M.J.van Leeuwen PP 2425-2434 TE Two crossover regions in the dynamics of glass forming epoxy resins AU S.Corezzi, M.Beiner, H.Huth, K.Schroeter, S.Capaccioli, R.Casalini, D.Fioretto, and E.Donth PP 2435-2448

TE Virial pressure of periodic systems with long range forces AU Roland G.Winkler PP 2449-2450
TE Erratum: "Contact pair correlation functions and equation of state for additive hard disk fluid mixtures" [J. Chem. Phys., v.115, 7123 (2001)] AU C.Barrio and J.R.Solana PP 2451