The Journal of Chemical Physics, 2004, V 120, N 24, 22 June.


TE Low-energy electron induced restructuring of water monolayers on NaCl(100) AU J.P.Toennies, F.Traeger, J.Vogt, and H.Weiss PP 11347-11350 TE Proton transfer dynamics via high resolution spectroscopy in the gas phase and instanton calculations AU Joseph R.Roscioli, David W.Pratt, Zorka Smedarchina, Willem Siebrand, and Antonio Fernandez-Ramos PP 11351-11354 TE Liquids confined in wedge shaped pores: Nonuniform pressure induced by pore geometry AU Luis G.Camara and Fernando Bresme PP 11355-11358 TE Fragmentation dynamics of ionized neon trimer inside helium nanodroplets: A theoretical study AU David Bonhommeau, Alexandra Viel, and Nadine Halberstadt PP 11359-11362 TE Magic clusters MAu_{4} (M=Ti and Zr) and their dimers: How magic are they? AU Tapan K.Ghanty, K.R.S.Chandrakumar, and Swapan K.Ghosh PP 11363-11366 TE Mesoscopic chiral reshaping of the Ag(110) surface induced by the organic molecule PVBA AU J.I.Pascual, J.V.Barth, G.Ceballos, G.Trimarchi, A.De Vita, K.Kern, and H.-P.Rust PP 11367-11370 TE Vibronic states in single molecules: C_{60} and C_{70} on ultrathin Al_{2}O_{3} films AU N.Liu, N.A.Pradhan, and W.Ho PP 11371-11375 TE No evidence for large-scale proton ordering in Antarctic ice from powder neutron diffraction AU A.D.Fortes, I.G.Wood, D.Grigoriev, M.Alfredsson, S.Kipfstuhl, K.S.Knight, and R.I.Smith PP 11376-11379

Theoretical Methods and Algorithms
TE An analysis of electronic dephasing in the spin-boson model AU Hyonseok Hwang and Peter J.Rossky PP 11380-11385 TE Theoretical method for full ab initio calculation of DNA/RNA-ligand interaction energy AU Xi H.Chen and John Z.H.Zhang PP 11386-11391 TE Fast semiempirical calculations for nuclear magnetic resonance chemical shifts: A divide-and-conquer approach AU Bing Wang, Edward N.Brothers, Arjan van der Vaart, and Kenneth M.Merz, Jr. PP 11392-11400 TE An adaptive immune optimization algorithm for energy minimization problems AU Xueguang Shao, Longjiu Cheng, and Wensheng Cai PP 11401-11406 TE Calculation of indirect nuclear spin-spin coupling constants within the regular approximation for relativistic effects AU Michael Filatov and Dieter Cremer PP 11407-11422 TE An efficient atomic orbital based second-order Moller-Plesset gradient program AU Svein Saebo, Jon Baker, Krzysztof Wolinski, and Peter Pulay PP 11423-11431 TE Langevin dynamics in constant pressure extended systems AU D.Quigley and M.I.J.Probert PP 11432-11441 TE Quantum pathways for resonance energy transfer AU Robert D.Jenkins, Gareth J.Daniels, and David L.Andrews PP 11442-11448 TE Intermediate state representation approach to physical properties of electronically excited molecules AU J.Schirmer and A.B.Trofimov PP 11449-11464
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE The anomalous shape of the cross section for the formation of SF_{3}^{+} fragment ions produced by electron impact on SF_{6} revisited AU S.Feil, K.Gluch, P.Scheier, K.Becker, and T.D.Maerk PP 11465-11468 TE Characteristics and relaxation dynamics of van der Waals complexes between p-difluorobenzene and Ne AU Thankan Jayasekharan and Charles S.Parmenter PP 11469-11478 TE Distributed polarizability analysis for para-nitroaniline and meta-nitroaniline: Functional group and charge-transfer contributions AU het Panhuis, R.W.Munn, and P.L.A.Popelier PP 11479-11486 TE Metallophilic attractions between d^{8}-d^{10} heterometallic compounds trans-[Pt(PH_{3})_{2}(CN)_{2}] and M(PH_{3})_{2}^{+} (M=Ag or Cu): Ab initio study AU Bao-Hui Xia, Hong-Xing Zhang, Yu-Qiu Jiao, Qing-Jiang Pan, Ze-Sheng Li, and Chia-Chung Sun PP 11487-11492 TE Calculations on the octupolar molecules with enhanced two-photon absorption cross sections based on the Zn (II) and Cu (I) as centers AU Xiao-Juan Liu, Ji-Kang Feng, Ai-Min Ren, Hong Cheng, and Xin Zhou PP 11493-11499 TE Ab initio investigation of the ground and low-lying states of the diatomic fluorides TiF, VF, CrF, and MnF AU Constantine Koukounas, Stavros Kardahakis, and Aristides Mavridis PP 11500-11521 TE Coherent spin control of matrix isolated molecules by IR+UV laser pulses: Quantum simulations for ClF in Ar AU M.V.Korolkov and J.Manz PP 11522-11531 TE Molecular isomerization induced by ultrashort infrared pulses. I. Few-cycle to sub-one-cycle Gaussian pulses and the role of the carrier-envelope phase AU Christoph Uiberacker and Werner Jakubetz PP 11532-11539 TE Molecular isomerization induced by ultrashort infrared pulses. II. Pump-dump isomerization using pairs of time-delayed half-cycle pulses AU Christoph Uiberacker and Werner Jakubetz PP 11540-11548 TE Theoretical study of the UV photodissociation of Cl_{2}: Potentials, transition moments, extinction coefficients, and Cl^{*}/Cl branching ratio AU Daria B.Kokh, Aleksey B.Alekseyev, and Robert J.Buenker PP 11549-11556 TE Theory of the two step enantiomeric purification of 1,3 dimethylallene AU David Gerbasi, Paul Brumer, Ioannis Thanopulos, Petr Kral, and Moshe Shapiro PP 11557-11563 TE Resonance Raman spectra of uracil based on Kramers-Kronig relations using time-dependent density functional calculations and multireference perturbation theory AU Johannes Neugebauer and Bernd A.Hess PP 11564-11577 TE Vacuum ultraviolet mass-analyzed threshold ionization spectroscopy of hexafluorobenzene: The Jahn-Teller effect and vibrational analysis AU Chan Ho Kwon and Myung Soo Kim PP 11578-11585 TE Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers AU Michael S.Schuurman, Steven R.Muir, Wesley D.Allen, and Henry F.Schaefer III PP 11586-11599 TE Fragmentation and deformation mechanism of glycine isomers in gas phase: Investigations of charge effect AU Hongqi Ai, Yuxiang Bu, Ping Li, and Zhiqiang Li PP 11600-11614 TE Equilibrium geometries of low-lying isomers of some Li clusters, within Hartree-Fock theory plus bond order or MP2 correlation corrections AU A.Grassi, G.M.Lombardo, G.G.N.Angilella, N.H.March, and R.Pucci PP 11615-11620
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Homogeneous nucleation rates of higher n-alcohols measured in a laminar flow diffusion chamber AU Antti-Pekka Hyvaerinen, Heikki Lihavainen, Yrjoe Viisanen, and Markku Kulmala PP 11621-11633 TE Real time observation of the photo-Fries rearrangement AU S.Lochbrunner, M.Zissler, J.Piel, E.Riedle, A.Spiegel, and T.Bach PP 11634-11639 TE Nonequilibrium melting and crystallization of a model Lennard-Jones system AU Sheng-Nian Luo, Alejandro Strachan, and Damian C.Swift PP 11640-11649 TE Double hydrogen tunneling revisited: The breakdown of experimental tunneling criteria AU Christofer S.Tautermann, Markus J.Loferer, Andreas F.Voegele, and Klaus R.Liedl PP 11650-11657 TE Critical cavities and the kinetic spinodal for superheated liquids AU Sudeep Punnathanam and David S.Corti PP 11658-11661 TE Spontaneous transformation of water's high-density amorph and a two-stage crystallization to ice VI at 1 GPa: A dielectric study AU Ove Andersson and G.P.Johari PP 11662-11671 TE Transitions between disordered phases in supercooled liquid silicon AU Caetano R.Miranda and Alex Antonelli PP 11672-11677 TE Nonmonotonic temperature dependence of heat capacity through the glass transition within a kinetic model AU Dwaipayan Chakrabarti and Biman Bagchi PP 11678-11685 TE New phase for one-component hard spheres AU Guang-Wen Wu and Richard J.Sadus PP 11686-11691 TE Collective contributions to the dielectric relaxation of hydrogen-bonded liquids AU Hermann Weingaertner, Holger Nadolny, Alla Oleinikova, and Ralf Ludwig PP 11692-11697 TE Self-consistent Ornstein-Zernike approximation for the Sogami-Ise fluid AU Elisabeth Schoell-Paschinger PP 11698-11711 TE Ultrafast dynamics for electron photodetachment from aqueous hydroxide AU Robert A.Crowell, Rui Lian, Ilya A.Shkrob, David M.Bartels, Xiyi Chen, and Stephen E.Bradforth PP 11712-11725 TE Second order average Hamiltonian theory of symmetry-based pulse schemes in the nuclear magnetic resonance of rotating solids: Application to triple-quantum dipolar recoupling AU Andreas Brinkmann and Mattias Eden PP 11726-11745
Surfaces, Interfaces, and Materials
TE Stokes/anti-Stokes anomalies under surface enhanced Raman scattering conditions AU R.C.Maher, L.F.Cohen, P.Etchegoin, H.J.N.Hartigan, R.J.C.Brown, and M.J.T.Milton PP 11746-11753 TE Liquid-vapor interface of square-well fluids of variable interaction range AU Pedro Orea, Yurko Duda, Volker C.Weiss, Wolffram Schroeer, and Jose Alejandre PP 11754-11764 TE Monte Carlo simulations on the effect of substrate geometry on adsorption and compression AU T.E.Wetzel, J.S.Erickson, P.S.Donohue, C.L.Charniak, G.L.Aranovich, and M.D.Donohue PP 11765-11774 TE Vibrational delocalization in ammonia aerosol particles AU Martin Jetzki, Anthony Bonnamy, and Ruth Signorell PP 11775-11784 TE Analysis and simulation of the structure of nanoparticles that undergo a surface-driven structural transformation AU Benjamin Gilbert, Hengzhong Zhang, Feng Huang, Jillian F.Banfield, Yang Ren, Daniel Haskel, J.C.Lang, George Srajer, Astrid Juergensen, and Glenn A.Waychunas PP 11785-11795 TE Efficient penetration of the basal plane (0001) face of ice I_{h} by HF at T_{s}=150 K: Dependence on incidence energy, incidence angle, and rotational energy AU Devon O.Niel Gardner, Ayman Al-Halabi, and Geert-Jan Kroes PP 11796-11803 TE Concentration-dependent self-diffusion of liquids in nanopores: A nuclear magnetic resonance study AU Rustem Valiullin, Pavel Kortunov, Joerg Kaerger, and Victor Timoshenko PP 11804-11814 TE Phase diagram of subphtalocyanine ordering on Ag(111) AU V.Petrauskas, S.Lapinskas, and E.E.Tornau PP 11815-11821 TE Molecular ordering and phase transitions in alkanol monolayers at the water-hexane interface AU Aleksey M.Tikhonov, Sai Venkatesh Pingali, and Mark L.Schlossman PP 11822-11838 TE Adsorption of 1-octanol at the free water surface as studied by Monte Carlo simulation AU Pal Jedlovszky, Imre Varga, and Tibor Gilanyi PP 11839-11851 TE Adsorption and diffusion on a stepped surface: Atomic hydrogen on Pt(211) AU R.A.Olsen, S.C.Badescu, S.C.Ying, and E.J.Baerends PP 11852-11863 TE Confinement effect on the adsorption from a binary liquid system near liquid/liquid phase separation AU Gernot Rother, Dirk Woywod, Martin Schoen, and Gerhard H.Findenegg PP 11864-11873 TE Exploration of the electronic structure of dendrimerlike acetylene-bridged oligothiophenes by correlating Raman spectroscopy, electrochemistry, and theory AU Juan Casado, Ted M.Pappenfus, Kent R.Mann, Victor Hernandez, and Juan T.Lopez Navarrete PP 11874-11881 TE Adsorption, diffusion, and recombination of hydrogen on pure and boron-doped graphite surfaces AU Y.Ferro, F.Marinelli, A.Jelea, and A.Allouche PP 11882-11888 TE Resonance Raman contribution to the D band of carbon materials: Modeling defects with quantum chemistry AU Fabrizia Negri, Eugenio di Donato, Matteo Tommasini, Chiara Castiglioni, Giuseppe Zerbi, and Klaus Muellen PP 11889-11900 TE Magnetic enhancement and magnetic reduction in binary clusters of transition metal atoms AU Antonis N.Andriotis, Giannis Mpourmpakis, George E.Froudakis, and Madhu Menon PP 11901-11904
Polymers, Biopolymers, and Complex Systems
TE Radical initiated polymerization in a bifunctional mixture via computer simulation AU Keri L.Diamond, Ras B.Pandey, and Shelby F.Thames PP 11905-11909 TE Quantum chemical ab initio calculations of correlation effects in complex polymers: Poly(para-phenylene) AU Christa Willnauer and Uwe Birkenheuer PP 11910-11918 TE Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules AU Donald Hamelberg, John Mongan, and J.Andrew McCammon PP 11919-11929 TE Thermoreversible crosslinking of polyelectrolyte chains AU A.V.Ermoshkin, A.N.Kudlay, and M.Olvera de la Cruz PP 11930-11940 TE Electrostatic interactions of charged dipolar proteins in reverse micelles AU J.Pin~ero, L.B.Bhuiyan, and D.Bratko PP 11941-11947 TE The role of pressure in rubber elasticity AU A.F.Bower and J.H.Weiner PP 11948-11964

TE Erratum: "Time-dependent diffusion coefficient as a probe of permeability of the pore wall" [J. Chem. Phys., v.119, 9871 (2003)] AU Pabitra N.Sen PP 11965-11966 TE Publisher's Note: "Excitation energies for a benchmark set of molecules obtained within time-dependent current-density functional theory using the Vignale-Kohn functional" [J. Chem. Phys. 120, 8353 (2004)] AU M.van Faassen and Boeij PP 11967