The Journal of Chemical Physics, 2004, V 121, N 19, November 15.


 
COMMUNICATIONS

The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations Mauricio D. Coutinho-Neto, Alexandra Viel, and Uwe Manthe pp. 9207-9210
ARTICLES

Theoretical Methods and Algorithms
Full configuration interaction potential energy curves for the X 1, B 1g, and B 1 states of C2: A challenge for approximate methods Micah L. Abrams and C. David Sherrill pp. 9211-9219 An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: Applications to localized occupied orbitals Joseph E. Subotnik, Yihan Shao, WanZhen Liang, and Martin Head-Gordon pp. 9220-9229 Coping with the node problem in quantum hydrodynamics: The covering function method Dmytro Babyuk and Robert E. Wyatt pp. 9230-9238 Density functional response theory calculations of three-photon absorption Peter Cronstrand, Branislav Jansik, Dan Jonsson, Yi Luo, and Hans Agren pp. 9239-9246 Quantum statistical mechanics with Gaussians: Equilibrium properties of van der Waals clusters Pavel A. Frantsuzov and Vladimir A. Mandelshtam pp. 9247-9256 Calculation of excited-state properties using general coupled-cluster and configuration-interaction models Mihaly Kallay and Jurgen Gauss pp. 9257-9269 Cooperating or fighting with control noise in the optimal manipulation of quantum dynamics Feng Shuang and Herschel Rabitz pp. 9270-9278 An extension of the quasicontinuum treatment of multiscale solid systems to nonzero temperature D. J. Diestler, Z.-B. Wu, and X. C. Zeng pp. 9279-9282 Multidimensional density operator propagations in open systems: Model studies on vibrational relaxations and surface sticking processes Christoph Cattarius and Hans-Dieter Meyer pp. 9283-9296 Frame transformation relations for fluxional symmetric rotor dimers Horace T. Crogman and William G. Harter pp. 9297-9312 Efficient calculation of potential energy surfaces for the generation of vibrational wave functions Guntram Rauhut pp. 9313-9322 Atomic spectral methods for molecular electronic structure calculations P. W. Langhoff, J. A. Boatz, R. J. Hinde, and J. A. Sheehy pp. 9323-9342
Gas Phase Dynamics and Structure:
Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Dynamics of (H–,H2) collisions: A time-dependent quantum mechanical investigation on a new ab initio potential energy surface Aditya Narayan Panda and N. Sathyamurthy pp. 9343-9351 Nonadiabatic energy transfer studies of O(1D) + N2(X 1)O(3P) + N2(X 1) by time-dependent wave packet Tian-Shu Chu, Ting-Xian Xie, and Ke-Li Han pp. 9352-9360 The ability of silylenes to bind excess electrons: Electron affinities of SiX2, and SiXY species (X,Y = H,CH3,SiH3,F,Cl,Br) Joseph D. Larkin and Henry F. Schaefer III pp. 9361-9367 Photodissociation of CCH: Classical trajectory calculations involving seven electronic states Gokin Apaydn, William H. Fink, and William M. Jackson pp. 9368-9377 Application of direct potential fitting to line position data for the X 1+ and A 1+ states of LiH John A. Coxon and Cameron S. Dickinson pp. 9378-9388 On the ultraviolet photodissociation of H2Te Aleksey B. Alekseyev, Heinz-Peter Liebermann, and Curt Wittig pp. 9389-9395 Fine structure of the (S1S0) band origins of phthalocyanine molecules in helium droplets Rudolf Lehnig, Mikhail Slipchenko, Susumu Kuma, Takamasa Momose, Boris Sartakov, and Andrey Vilesov pp. 9396-9405 Collision energy transfer in collision of NH(NH3)n–1 (n = 3–9) with ND3 Takaaki Orii, Yoshiki Okada, Kazuo Takeuchi, Masahiko Ichihashi, and Tamotsu Kondow pp. 9406-9416 Appearance of bulk properties in small tungsten oxide clusters Q. Sun, B. K. Rao, P. Jena, D. Stolcic, Y. D. Kim, Gerd Gantefor, and A. W. Castleman, Jr. pp. 9417-9422 Differential and total (e,2e) cross sections of simple polyatomic molecules Christophe Champion, Jocelyn Hanssen, and Paul-Antoine Hervieux pp. 9423-9429 Near-infrared laser spectroscopy of NiI W. S. Tam, Jianjun Ye, and A. S.-C. Cheung pp. 9430-9435 Ultrafast excited-state dynamics in photochromic N-salicylideneaniline studied by femtosecond time-resolved REMPI spectroscopy Chie Okabe, Takakazu Nakabayashi, Yoshiya Inokuchi, Nobuyuki Nishi, and Hiroshi Sekiya pp. 9436-9442 Vibrational relaxation of oxygen in an argon cage H. K. Shin pp. 9443-9452 A study of the correlation effects upon the modelization of the double exchange phenomenon Yannick Carissan, Jean-Louis Heully, Nathalie Guihery, and Fabienne Alary pp. 9453-9460 The Cotton-Mouton effect of neon and argon: A benchmark study using highly correlated coupled cluster wave functions Antonio Rizzo, Mihaly Kallay, Jurgen Gauss, Filip Pawowski, Poul Jorgensen, and Christof Hattig pp. 9461-9473 Direct ab initio dynamics study on the rate constants and kinetics isotope effects of CH3O + HCH2O + H2 reaction Qian Shu Li, Yue Zhang, and Shaowen Zhang pp. 9474-9480 Ion-molecule rate constants and branching ratios for the reaction of N + O2 from 120 to 1400 K Svetozar Popovic, Anthony J. Midey, Skip Williams, Abel I. Fernandez, A. A. Viggiano, Peng Zhang, and K. Morokuma pp. 9481-9488 Pendular-state spectroscopy of the S1–S0 electronic transition of 9-cyanoanthracene Reika Kanya and Yasuhiro Ohshima pp. 9489-9497 Protonation study of peroxynitric acid and peroxynitrous acid Randy L. Santiano and Joseph S. Francisco pp. 9498-9509
Condensed Phase Dynamics, Structure,
and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Nucleation rates of water and heavy water using equations of state Abdalla Obeidat, Jin-Song Li, and Gerald Wilemski pp. 9510-9516 Electric conductivities of 1:1 electrolytes in liquid methanol along the liquid-vapor coexistence curve up to the critical temperature . II. KBr and KI solutions Taka-aki Hoshina, Kensuke Tanaka, Noriaki Tsuchihashi, Kazuyasu Ibuki, and Masakatsu Ueno pp. 9517-9525 Transport coefficients of the Lennard-Jones model fluid. II Self-diffusion Karsten Meier, Arno Laesecke, and Stephan Kabelac pp. 9526-9535 Separation of metal ions in nitrate solution by ultrasonic atomization Masanori Sato, Masayuki Ikeno, and Toshitaka Fujii pp. 9536-9538 Calculation of the aqueous solvation energy and entropy, as well as free energy, of simple polar solutes Shunzhou Wan, Roland H. Stote, and Martin Karplus pp. 9539-9548 Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice Haibo Yu and Wilfred F. van Gunsteren pp. 9549-9564 A molecular dynamics simulation of the melting points and glass transition temperatures of myo- and neo-inositol Stephen W. Watt, James A. Chisholm, William Jones, and Sam Motherwell pp. 9565-9573 Molecular simulation study of effect of molecular association on vapor-liquid interfacial properties Jayant K. Singh and David A. Kofke pp. 9574-9580 Molecular dynamics averaging of Xe chemical shifts in liquids Cynthia J. Jameson, Devin N. Sears, and Sohail Murad pp. 9581-9592 Bimodal proton transfer in acid-base reactions in water Matteo Rini, Dina Pines, Ben-Zion Magnes, Ehud Pines, and Erik T. J. Nibbering pp. 9593-9610
Surfaces, Interfaces, and Materials
Ion dynamics in mixed alkali cadmium fluoride glasses S. Ghosh and A. Ghosh pp. 9611-9616 Synthesis of silver molybdate clusters driven by laser-annealing C. Brechignac, Ph. Cahuzac, N. Kebaili, A. Lando, A. Masson, and M. Schmidt pp. 9617-9622 Vapor-liquid transitions of dipolar fluids in dised porous media: Performance of angle-averaged potentials C. Spoler and S. H. L. Klapp pp. 9623-9629 Interfacial stability of electrodeposition of cuprous oxide films P. Neogi pp. 9630-9638 The effect of surface roughness on the adhesion of solid surfaces for systems with and without liquid lubricant V. N. Samoilov, I. M. Sivebaek, and B. N. J. Persson pp. 9639-9647 Comparative molecular dynamics study of ether- and ester-linked phospholipid bilayers Keiko Shinoda, Wataru Shinoda, Teruhiko Baba, and Masuhiro Mikami pp. 9648-9654 Influence of molecular adsorption on the dielectric properties of a single wall nanotube: A model sensor R. Langlet, M. Arab, F. Picaud, M. Devel, and C. Girardet pp. 9655-9665 Time-dependent electron localization functions for coupled nuclear-electronic motion M. Erdmann, E. K. U. Gross, and V. Engel pp. 9666-9670 Interaction of NaCl with solid water A. Borodin, O. Hofft, U. Kahnert, V. Kempter, A. Poddey, and P. E. Blochl pp. 9671-9678 DNA-psoralen interaction: A single molecule experiment M. S. Rocha, N. B. Viana, and O. N. Mesquita pp. 9679-9683 Particle connectedness and cluster formation in sequential depositions of particles: Integral-equation theory Panu Danwanichakul and Eduardo D. Glandt pp. 9684-9692 Network structures of polyhedral oligomeric silsesquioxane based nanocomposites: A Monte Carlo study Yu-Jane Sheng, Wei-Jung Lin, and Wen-Chang Chen pp. 9693-9701
Polymers, Biopolymers, and Complex Systems
ed microstructures by assembly of ABC 3-miktoarm star terpolymers and linear homopolymers Teng Lu, Xuehao He, and Haojun Liang pp. 9702-9707 Effect of ionization on the temperature- and pressure-induced phase transitions of poly(N-isopropylacrylamide) gels Irina Nasimova, Takeshi Karino, Satoshi Okabe, Michihiro Nagao, and Mitsuhiro Shibayama pp. 9708-9715 Microrheology of entangled polymer solutions Akira Furukawa pp. 9716-9732 Texture formation under phase ing and phase separation in polymer-liquid crystal mixtures Susanta K. Das and Alejandro D. Rey pp. 9733-9743 Theoretical strategy to provide atomistic models of comblike polymers: A generation algorithm combined with configurational bias Monte Carlo David Curco and Carlos Aleman pp. 9744-9752