JOURNAL OF CHEMICAL PHYSICS

 The Journal of Chemical Physics -- 22 January 2005
Volume 122, Issue 4, Articles (04xxxx)
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	COMMUNICATIONS
LA eng
TE Pseudopure state of a twelve-spin system
AU Jae-Seung Lee and A.K.Khitrin
PP 041101(3 pages)
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LA eng
TE Charge asymmetry in HD^{+}
AU Sergiy Bubin, Eugeniusz Bednarz, and Ludwik Adamowicz
PP 041102(4 pages)
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LA eng
TE Exact quantum master equation via the calculus on path integrals
AU Rui-Xue Xu, Ping Cui, Xin-Qi Li, Yan Mo, and YiJing Yan
PP 041103(4 pages)
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	ARTICLES
	Theoretical Methods and Algorithms
LA eng
TE Conical intersections and semiclassical trajectories: Comparison
   to accurate quantum dynamics and analyses of the trajectories
AU Ahren W.Jasper and Donald G.Truhlar
PP 044101(16 pages)
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LA eng
TE Interpolated potential energy surfaces: How accurate do the
   second derivatives have to be?
AU D.L.Crittenden and M.J.T.Jordan
PP 044102(6 pages)
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LA eng
TE Improving the orbital-free density functional theory description
   of covalent materials
AU Baojing Zhou, Vincent L.Ligneres, and Emily A.Carter
PP 044103(10 pages)
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LA eng
TE A gauge-independent zeroth-order regular approximation to the
   exact relativistic Hamiltonian-Formulation and applications
AU Michael Filatov and Dieter Cremer
PP 044104(8 pages)
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LA eng
TE Multireference second-order perturbation theory: How size
   consistent is "almost size consistent"
AU Jamie M.Rintelman, Ivana Adamovic, Sergey Varganov, and
   Mark S.Gordon
PP 044105(7 pages)
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LA eng
TE Path integral evaluation of the quantum instanton rate constant
   for proton transfer in a polar solvent
AU Takeshi Yamamoto and William H.Miller
PP 044106(13 pages)
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LA eng
TE Isotropic periodic sum: A method for the calculation of
   long-range interactions
AU Xiongwu Wu and Bernard R.Brooks
PP 044107(18 pages)
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LA eng
TE Calculations of near-threshold cross sections for
   photodissociation of CH^{+} using the Lanczos algorithm
AU F.Bouakline, T.P.Grozdanov, L.Andric, and R.McCarroll
PP 044108(8 pages)
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LA eng
TE Quantum reaction rate from higher derivatives of the thermal
   flux-flux autocorrelation function at time zero
AU Michele Ceotto, Sandy Yang, and William H.Miller
PP 044109(7 pages)
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LA eng
TE Comparison of density functionals for energy and structural
   differences between the high-
   [^{5}T_{2g}:(t_{2g})^{4}(e_{g})^{2}] and low-
   [^{1}A_{1g}:(t_{2g})^{6}(e_{g})^{0}] spin states of iron(II)
   coordination compounds. II. More functionals and the
   hexaminoferrous cation, [Fe(NH_{3})_{6}]^{2+}
AU Antony Fouqueau, Mark E.Casida, Latevi Max Lawson Daku,
   Andreas Hauser, and Frank Neese
PP 044110(13 pages)
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LA eng
TE Excited electronic states of small water clusters
AU Daniel M.Chipman
PP 044111(10 pages)
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LA eng
TE A general formula for the rate of resonant transfer of energy
   between two electric multipole moments of arbitrary order using
   molecular quantum electrodynamics
AU A.Salam
PP 044112(12 pages)
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LA eng
TE Resonant transfer of excitation between two molecules using
   Maxwell fields
AU A.Salam
PP 044113(7 pages)
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	Gas Phase Dynamics and Structure: Spectroscopy,
	Molecular Interactions, Scattering, and Photochemistry
LA eng
TE Polarizabilities and hyperpolarizabilities for the atoms Al, Si,
   P, S, Cl, and Ar: Coupled cluster calculations
AU Concetta Lupinetti and Ajit J.Thakkar
PP 044301(7 pages)
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LA eng
TE A theoretical study on the inner-valence photoelectron spectra
   lying between 21 and 26 eV of the O_{2} molecule
AU Kouichi Takeshita, Yosiki Sadamatu, and Kiyoshi Tanaka
PP 044302(6 pages)
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LA eng
TE Penning ionization electron spectroscopy of C_{6}H_{6} by
   collision with He^{*}(2 ^{3}S) metastable atoms and classical
   trajectory calculations: Optimization of ab initio model
   potentials
AU Masakazu Yamazaki, Satoshi Maeda, Naoki Kishimoto, and
   Koichi Ohno
PP 044303(9 pages)
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LA eng
TE Structure and energetics of two- and three-dimensional neutral,
   cationic, and anionic gold clusters Au_{5<=n<=9}^{Z} (Z=0,+-1)
AU F.Remacle and E.S.Kryachko
PP 044304(14 pages)
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LA eng
TE Ab initio calculations, potential representation and vibrational
   dynamics of He_{2}Br_{2} van der Waals complex
AU Alvaro Valdes, Rita Prosmiti, Pablo Villarreal, and
   Gerardo Delgado-Barrio
PP 044305(8 pages)
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LA eng
TE Photoelectron spectroscopy of nickel-benzene cluster anions
AU Weijun Zheng, John M.Nilles, Owen C.Thomas, and Kit H.Bowen, Jr.
PP 044306(5 pages)
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LA eng
TE Molecular beam studies of the F atom reaction with propyne: Site
   specific reactivity
AU Qin Ran, Chung Hsin Yang, Yuan T.Lee, I-Chung Lu, Guanlin Shen,
   Ling Wang, and Xueming Yang
PP 044307(8 pages)
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LA eng
TE Ab initio potential energy and dipole moment surfaces for
   H_{5}O_{2}^{+}
AU Xinchuan Huang, Bastiaan J.Braams, and Joel M.Bowman
PP 044308(12 pages)
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LA eng
TE Origin of the magic numbers of water clusters with an excess
   electron
AU Han Myoung Lee, Seung Bum Suh, P.Tarakeshwar, and Kwang S.Kim
PP 044309(6 pages)
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LA eng
TE A theoretical study of bond selective photochemistry in CH_{2}BrI
AU Kun Liu, Hongmei Zhao, Caixia Wang, Aihua Zhang, Siyu Ma, and
   Zonghe Li
PP 044310(5 pages)
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LA eng
TE Mass-analyzed threshold ionization spectroscopy of the rotamers
   of p-n-propylphenol cations and configuration effect
AU Changyong Li, Jung Lee Lin, and Wen Bih Tzeng
PP 044311(10 pages)
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LA eng
TE Separation of quadrupolar and chemical/paramagnetic shift
   interactions in two-dimensional ^{2}H (I=1) nuclear magnetic
   resonance spectroscopy
AU Sasa Antonijevic and Stephen Wimperis
PP 044312(14 pages)
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LA eng
TE Quantum chemical study of the electronic structure of
   NiCH_{2}^{+} in its ground state and low-lying electronic
   excited states
AU Sebastien Villaume, Chantal Daniel, Alain Strich,
   S.Ajith Perera, and Rodney J.Bartlett
PP 044313(6 pages)
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LA eng
TE Vibrational overtone spectroscopy of jet-cooled methanol from
   5000 to 14 000 cm^{-1}
AU David Rueda, Oleg V.Boyarkin, Thomas R.Rizzo,
   Andrei Chirokolava, and David S.Perry
PP 044314(8 pages)
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LA eng
TE Cyclic-N_{3}. II. Significant geometric phase effects in the
   vibrational spectra
AU Dmitri Babikov, Brian K.Kendrick, Peng Zhang, and Keiji Morokuma
PP 044315(20 pages)
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LA eng
TE Polarization effects and charge separation in AgCl-water clusters
AU S.S.M.C.Godinho, P.Cabral do Couto, and B.J.Costa Cabral
PP 044316(14 pages)
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LA eng
TE Electronic structure of the calcium monohydroxide radical
AU Caroline M.Taylor, Rajat K.Chaudhuri, and Karl F.Freed
PP 044317(13 pages)
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LA eng
TE The dissociation dynamics of He...I ^{35}Cl(B,v'=2,3) complexes
   with varying amounts of internal energy
AU Joshua P.Darr, Richard A.Loomis, and Anne B.McCoy
PP 044318(12 pages)
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LA eng
TE Molecular dynamics simulations of cluster nucleation during
   inert gas condensation
AU Pavel Krasnochtchekov and R.S.Averback
PP 044319(9 pages)
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	Condensed Phase Dynamics, Structure, and Thermodynamics:
	Spectroscopy, Reactions, and Relaxation
LA eng
TE Electron tunneling dynamics in anharmonic bath
AU Yuri Dahnovsky
PP 044501(5 pages)
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LA eng
TE On the microscopic theory of polar solvation dynamics
AU Dmitry V.Matyushov
PP 044502(11 pages)
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LA eng
TE Calculation of crystal and molecular structures of carbon
   disulfide CS_{2}
AU M.-M.Thiery and C.Rerat
PP 044503(7 pages)
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LA eng
TE An application of the novel quantum mechanical/molecular
   mechanical method combined with the theory of energy
   representation: An ionic dissociation of a water molecule in the
   supercritical water
AU Hideaki Takahashi, Wataru Satou, Takumi Hori, and Tomoshige Nitta
PP 044504(9 pages)
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LA eng
TE Cooling rate dependence of specific heat in systems out of
   equilibrium
AU T.Tao, T.Odagaki, and A.Yoshimori
PP 044505(5 pages)
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LA eng
TE Dynamics of circular hydrogen bond array in calix[4]arene in a
   nonpolar solvent: A nuclear magnetic resonance study
AU Jan Lang, Veronika Deckerova, Jiri Czernek, and Pavel Lhotak
PP 044506(11 pages)
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LA eng
TE Cluster formation in two-Yukawa fluids
AU Yun Liu, Wei-Ren Chen, and Sow-Hsin Chen
PP 044507(13 pages)
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LA eng
TE Extended-range order, diverging static length scales, and local
   structure formation in cold Lennard-Jones fluids
AU Paul C.Whitford and George D.J.Phillies
PP 044508(10 pages)
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LA eng
TE A femtosecond study of the infrared-driven cis-trans
   isomerization of nitrous acid (HONO)
AU Roland Schanz, Virgiliu Botan, and Peter Hamm
PP 044509(10 pages)
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LA eng
TE A molecular dynamics computer simulation study of
   room-temperature ionic liquids. I. Equilibrium solvation
   structure and free energetics
AU Y.Shim, M.Y.Choi, and Hyung J.Kim
PP 044510(12 pages)
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LA eng
TE A molecular dynamics computer simulation study of
   room-temperature ionic liquids. II. Equilibrium and
   nonequilibrium solvation dynamics
AU Y.Shim, M.Y.Choi, and Hyung J.Kim
PP 044511(12 pages)
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LA eng
TE Heteronuclear dipolar recoupling in solid-state nuclear magnetic
   resonance by amplitude-, phase-, and frequency-modulated
   Lee-Goldburg cross-polarization
AU Sergey V.Dvinskikh, Herbert Zimmermann, Arnold Maliniak, and
   Dick Sandstroem
PP 044512(12 pages)
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LA eng
TE Collision statistics, thermodynamics, and transport coefficients
   of hard hyperspheres in three, four, and five dimensions
AU L.Lue
PP 044513(7 pages)
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LA eng
TE Ultrafast molecular dynamics of liquid aromatic molecules and
   the mixtures with CCl_{4}
AU Hideaki Shirota
PP 044514(12 pages)
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LA eng
TE Mean-field cage theory for the freezing of hard-sphere fluids
AU Xian-Zhi Wang
PP 044515(4 pages)
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LA eng
TE Feedback loops for chaos in activator-inhibitor systems
AU Anke Sensse and Markus Eiswirth
PP 044516(9 pages)
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	Surfaces, Interfaces, and Materials
LA eng
TE Six-dimensional quantum dynamics of dissociative chemisorption
   of H_{2} on Ru(0001)
AU Jonathan K.Vincent, Roar A.Olsen, Geert-Jan Kroes,
   Macello Luppi, and Evert-Jan Baerends
PP 044701(8 pages)
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LA eng
TE Brownian dynamics simulation study of self-assembly of
   amphiphiles with large hydrophilic heads
AU Geuorgui K.Bourov and Aniket Bhattacharya
PP 044702(6 pages)
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LA eng
TE Intermolecular effect in molecular electronics
AU Rui Liu, San-Huang Ke, Harold U.Baranger, and Weitao Yang
PP 044703(4 pages)
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LA eng
TE Effect of the Ar-Ni(s) potential on the cross section for
   Ar+CH_{4}/Ni collision-induced desorption and the need for a
   more accurate CH_{4}/Ni potential
AU Lipeng Sun, Kirk A.Peterson, Yuri Alexeev, Theresa Windus,
   James Kindt, and William L.Hase
PP 044704(6 pages)
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LA eng
TE Adsorption dynamics of CO_{2} on Zn-ZnO(0001): A molecular beam
   study
AU J.Wang and U.Burghaus
PP 044705(11 pages)
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LA eng
TE A surface x-ray study of the structure and morphology of the
   oxidized Pd(001) surface
AU A.Stierle, N.Kasper, H.Dosch, E.Lundgren, J.Gustafson,
   A.Mikkelsen, and J.N.Andersen
PP 044706(5 pages)
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LA eng
TE Characterization of methoxy adsorption on some transition
   metals: A first principles density functional theory study
AU Gui-Chang Wang, Yu-Hua Zhou, and Junji Nakamura
PP 044707(8 pages)
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LA eng
TE Efficient silicon surface and cluster modeling using quantum
   capping potentials
AU Gino A.DiLabio, Robert A.Wolkow, and Erin R.Johnson
PP 044708(5 pages)
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LA eng
TE Exciton dynamics of GaSe nanoparticle aggregates
AU H.Tu, K.Mogyorosi, and D.F.Kelley
PP 044709(13 pages)
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LA eng
TE Symmetry, delocalization, and molecular conductance
AU P.Delaney, M.Nolan, and J.C.Greer
PP 044710(5 pages)
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LA eng
TE The proper structure of cubic ice confined in mesopores
AU Kunimitsu Morishige and Hiroaki Uematsu
PP 044711(4 pages)
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LA eng
TE Density-functional study of oxygen adsorption on Mo(112)
AU Adam Kiejna and R.M.Nieminen
PP 044712(5 pages)
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LA eng
TE Reflection absorption infrared spectroscopy and temperature
   programmed desorption investigations of the interaction of
   methanol with a graphite surface
AU A.S.Bolina, A.J.Wolff, and W.A.Brown
PP 044713(12 pages)
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LA eng
TE A diffusion model for the fluids confined in micropores
AU Ying-Chun Liu, Qi Wang, and Xiao-Feng Li
PP 044714(5 pages)
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LA eng
TE Oxygen island formation on Pt(111) studied by dynamic Monte
   Carlo simulation
AU Masanari Nagasaka, Hiroshi Kondoh, Ikuyo Nakai, and Toshiaki Ohta
PP 044715(6 pages)
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	Polymers, Biopolymers, and Complex Systems
LA eng
TE Pore formation in fluctuating membranes
AU Oded Farago and Christian D.Santangelo
PP 044901(9 pages)
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LA eng
TE Rings-on-a-string chain structure in DNA
AU Naomi Miyazawa, Takahiro Sakaue, Kenichi Yoshikawa, and
   Raoul Zana
PP 044902(4 pages)
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LA eng
TE Electrostatic correlations and fluctuations for ion binding to a
   finite length polyelectrolyte
AU Zhi-Jie Tan and Shi-Jie Chen
PP 044903(16 pages)
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LA eng
TE Phase separation of saturated and mono-unsaturated lipids as
   determined from a microscopic model
AU R.Elliott, K.Katsov, M.Schick, and I.Szleifer
PP 044904(11 pages)
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LA eng
TE Diffusion of spheres in crowded suspensions of rods
AU Kyongok Kang, J.Gapinski, M.P.Lettinga, J.Buitenhuis, G.Meier,
   M.Ratajczyk, Jan K.G.Dhont, and A.Patkowski
PP 044905(13 pages)
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LA eng
TE Static and dynamic structures of spherical nonionic surfactant
   micelles during the disorder-order transition
AU M.Imai, I.Yoshida, T.Iwaki, and K.Nakaya
PP 044906(9 pages)
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LA eng
TE Coarse-grained computations for a micellar system
AU Dmitry I.Kopelevich, Athanassios Z.Panagiotopoulos, and
   Ioannis G.Kevrekidis
PP 044907(14 pages)
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LA eng
TE Coarse-grained kinetic computations for rare events: Application
   to micelle formation
AU Dmitry I.Kopelevich, Athanassios Z.Panagiotopoulos, and
   Ioannis G.Kevrekidis
PP 044908(13 pages)
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	LETTERS TO THE EDITOR
	Notes
LA eng
TE Further application of the constrained fluid lambda-integration
   method
AU Gregory Grochola
PP 046101(2 pages)
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	Errata
LA eng
TE Erratum: "The Kirkwood-Buff theory and the effect of cosolvents
   on biochemical reactions" [J. Chem. Phys., v.121, 9147 (2004)]
AU Seishi Shimizu and Chandra L.Boon
PP 049901(1 page)
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LA eng
TE Erratum: "Phenylene ring dynamics in bisphenol-A-polysulfone by
   neutron scattering" [J. Chem. Phys., v.120, 423 (2004)]
AU S.Arrese-Igor, A.Arbe, A.Alegria, J.Colmenero, and B.Frick
PP 049902(1 page)
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