The Journal of Chemical Physics, 2004, V 120, N 16, April 22.
COMMUNICATIONS
TE Collision complexes in dissociative single electron transfer
between Ne^{2+} and N_{2}
AU Sarah M.Harper, Sunny W.-P.Hu, and Stephen D.Price
PP 7245-7248
TE Inelastic tunneling spectroscopy using scanning tunneling
microscopy on trans-2-butene molecule: Spectroscopy and mapping
of vibrational feature
AU Y.Sainoo, Y.Kim, T.Komeda, and Maki Kawai
PP 7249-7251
ARTICLES
Theoretical Methods and Algorithms
TE Density-functional generalized-gradient and hybrid calculations
of electromagnetic properties using Slater basis sets
AU Mark A.Watson, Nicholas C.Handy, Aron J.Cohen, and
Trygve Helgaker
PP 7252-7261
TE An empirical charge transfer potential with correct dissociation
limits
AU Steven M.Valone and Susan R.Atlas
PP 7262-7273
TE Assessment and validation of a screened Coulomb hybrid density
functional
AU Jochen Heyd and Gustavo E.Scuseria
PP 7274-7280
TE Dynamically weighted multiconfiguration self-consistent field:
Multistate calculations for F+H_{2}O-->HF+OH reaction paths
AU Michael P.Deskevich, David J.Nesbitt, and Hans-Joachim Werner
PP 7281-7289
TE Atomic and molecular intracules for excited states
AU Nicholas A.Besley and Peter M.W.Gill
PP 7290-7297
TE Real versus artifactual symmetry-breaking effects in
Hartree-Fock, density-functional, and coupled-cluster methods
AU Nicholas J.Russ, T.Daniel Crawford, and Gregory S.Tschumper
PP 7298-7306
TE Relation between different variants of the generalized
Douglas-Kroll transformation through sixth order
AU Christoph van Wuellen
PP 7307-7313
TE Mixing and reaction fronts in laminar flows
AU M.Leconte, J.Martin, N.Rakotomalala, D.Salin, and Y.C.Yortsos
PP 7314-7321
TE Analytic evaluation of nonadiabatic coupling terms at the MR-CI
level. I. Formalism
AU Hans Lischka, Michal Dallos, Peter G.Szalay, David R.Yarkony,
and Ron Shepard
PP 7322-7329
TE Analytic evaluation of nonadiabatic coupling terms at the MR-CI
level. II. Minima on the crossing seam: Formaldehyde and the
photodimerization of ethylene
AU Michal Dallos, Hans Lischka, Ron Shepard, David R.Yarkony, and
Peter G.Szalay
PP 7330-7339
TE Irreducible Brillouin conditions and contracted Schroedinger
equations for n-electron systems. III. Systems of noninteracting
electrons
AU Werner Kutzelnigg and Debashis Mukherjee
PP 7340-7349
TE Irreducible Brillouin conditions and contracted Schroedinger
equations for n-electron systems. IV. Perturbative analysis
AU Werner Kutzelnigg and Debashis Mukherjee
PP 7350-7368
TE Structural properties of reciprocal form factor in neutral atoms
and singly charged ions
AU E.Romera and J.C.Angulo
PP 7369-7373
TE A local approach to delocalized electronic systems: Semilocal
evaluation of the cohesive energies of tight-binding Hamiltonians
AU Jean-Paul Malrieu and Vincent Robert
PP 7374-7382
TE Globally uniform semiclassical surface-hopping wave function for
nonadiabatic scattering
AU Michael F.Herman, Ouafae El Akramine, and Michael P.Moody
PP 7383-7390
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Dissociative recombination of NH_{4}^{+} and ND_{4}^{+} ions:
Storage ring experiments and ab initio molecular dynamics
AU J.Oejekull, P.U.Andersson, M.B.Nagard, J.B.C.Pettersson,
A.M.Derkatch, A.Neau, S.Rosen, R.Thomas, M.Larsson,
F.Oesterdahl, J.Semaniak, H.Danared, A.Kaellberg, M.af.Ugglas,
and N.Markovic
PP 7391-7399
TE Picosecond IR-UV pump-probe spectroscopic study of the dynamics
of the vibrational relaxation of jet-cooled phenol. I.
Intramolecular vibrational energy redistribution of the OH and
CH stretching vibrations of bare phenol
AU Yuji Yamada, Takayuki Ebata, Masakazu Kayano, and Naohiko Mikami
PP 7400-7409
TE Picosecond IR-UV pump-probe spectroscopic study of the dynamics
of the vibrational relaxation of jet-cooled phenol. II.
Intracluster vibrational energy redistribution of the OH
stretching vibration of hydrogen-bonded clusters
AU Masakazu Kayano, Takayuki Ebata, Yuji Yamada, and Naohiko Mikami
PP 7410-7417
TE Spectroscopic properties and potential energy curves of
low-lying electronic states of RuC
AU Rui Guo and K.Balasubramanian
PP 7418-7425
TE Semiclassical dynamics of the van der Waals states in
O_{3}(X ^{1}A_{1})
AU Marc Joyeux, Reinhard Schinke, and Sergy Yu.Grebenshchikov
PP 7426-7437
TE Alignment of molecules in pulsed resonant laser fields
AU Giovanni Granucci, Maurizio Persico, and Piet Van Leuven
PP 7438-7445
TE Radiation damage of biosystems mediated by secondary electrons:
Resonant precursors for uracil molecules
AU F.A.Gianturco and R.R.Lucchese
PP 7446-7455
TE Potential energy surfaces for He_{n}Ne^{+} ions: ab initio and
diatomics-in-molecule results
AU Jeonghee Seong, Andreas Rohrbacher, Zhi Ru Li, Kenneth C.Janda,
Fu-Ming Tao, Fernand Spiegelman, and Nadine Halberstadt
PP 7456-7463
TE A computational study of microsolvation effect on ethylene
glycol by density functional method
AU Ajay Chaudhari and Shyi-Long Lee
PP 7464-7469
TE Ground and valence excited states of BI: A MR-CISD+Q study
AU Xinzheng Yang, Meirong Lin, and Baozheng Zhang
PP 7470-7475
TE Ab initio study of the BiSe and BiTe electronic spectra: What
happens with X_{2}-X_{1} emission in the heavier Bi
chalcogenides?
AU Rainer M.Lingott, Heinz-Peter Liebermann, Aleksey B.Alekseyev,
and Robert J.Buenker
PP 7476-7482
TE State-to-state rotational relaxation rate constants for CO+Ne
from IR-IR double-resonance experiments: Comparing theory to
experiment
AU David A.Hostutler, Tony C.Smith, Gordon D.Hager,
George C.McBane, and Michael C.Heaven
PP 7483-7489
TE A multimode analysis of the gas-phase photoelectron spectra in
oligoacenes
AU M.Malagoli, V.Coropceanu, D.A.da Silva Filho, and J.L.Bredas
PP 7490-7496
TE Resonantly enhanced two photon ionization and zero kinetic
energy spectroscopy of jet-cooled 4-aminopyridine
AU Yonggang He, Chengyin Wu, and Wei Kong
PP 7497-7504
TE Variationally stable calculations for molecular systems:
Polarizabilities and two-photon ionization cross section for the
hydrogen molecule
AU Andrea M.Machado and Mauro Masili
PP 7505-7511
TE Spectroscopic investigation of nonbonding interactions of
group-14 atoms with rare gases: The SnAr van der Waals complex
AU Chong Tao and Paul J.Dagdigian
PP 7512-7519
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Electronic and infrared absorption spectra of linear and cyclic
C_{6}^{+} in a neon matrix
AU Jan Fulara, Evgueni Riaplov, Anton Batalov, Ivan Shnitko, and
John P.Maier
PP 7520-7525
TE Transport of matter and energy in a mesoscopic
thermo-hydrodynamic approach
AU Justino R.Madureira
PP 7526-7531
TE Solvent reorganization energy of electron-transfer reactions in
polar solvents
AU Dmitry V.Matyushov
PP 7532-7556
TE New approach to the first-order phase transition of
Lennard-Jones fluids
AU Chizuru Muguruma, Yuko Okamoto, and Masuhiro Mikami
PP 7557-7563
TE An efficient molecular dynamics simulation method for
calculating the diffusion-influenced reaction rates
AU Jinuk Lee, Seongeun Yang, Jaemin Kim, and Sangyoub Lee
PP 7564-7575
TE Dynamics and the breaking of a driven cage: I_{2} in solid Ar
AU Z.Bihary, R.Zadoyan, M.Karavitis, and V.A.Apkarian
PP 7576-7589
TE Mode-coupling study on the dynamics of hydrophobic hydration
AU T.Yamaguchi, T.Matsuoka, and S.Koda
PP 7590-7601
TE Magnetic resonance imaging of spin-polarization transfer of
polarized Xe atoms dissolving into ethanol
AU Kiyoshi Ishikawa, Hirohiko Imai, and Yoshihiro Takagi
PP 7602-7606
TE Molecular dynamics investigation of ferrous-ferric electron
transfer in a hydrolyzing aqueous solution: Calculation of the
pH dependence of the diabatic transfer barrier and the potential
of mean force
AU James R.Rustad, Kevin M.Rosso, and Andrew R.Felmy
PP 7607-7615
TE Electron correlation effects in the adiabatic charge transfer
reactions at the metal/polar liquid interface
AU Alexander M.Kuznetsov, Igor G.Medvedev, and Vladimir V.Sokolov
PP 7616-7635
TE A cell model of a liquid droplet
AU Jonathan C.Barrett
PP 7636-7642
Surfaces, Interfaces, and Materials
TE Temperature dependent exciton emission from herringbone
aggregates of conjugated oligomers
AU Frank C.Spano
PP 7643-7658
TE Inverse isotope effects and electron-phonon coupling in the
positively charged deutero- and fluoroacenes
AU Takashi Kato and Tokio Yamabe
PP 7659-7672
TE Adsorption of O_{2} and oxidation of CO at Au nanoparticles
supported by TiO_{2}(110)
AU L.M.Molina, M.D.Rasmussen, and B.Hammer
PP 7673-7680
TE Molecular-dynamics simulation of the effect of ions on a
liquid-liquid interface for a partially miscible mixture
AU Kent E.Wardle, Eric Carlson, Douglas Henderson, and
Richard L.Rowley
PP 7681-7688
TE Clustering and percolation in lithium borate glasses
AU Alice Vegiri and Cristos-Platon E.Varsamis
PP 7689-7695
TE Theoretical studies of hyperthermal O(^{3}P) collisions with
hydrocarbon self-assembled monolayers
AU Diego Troya and George C.Schatz
PP 7696-7707
TE Pattern formation and fluctuation-induced transitions in protein
crystallization
AU Gregoire Nicolis, Vasileios Basios, and Catherine Nicolis
PP 7708-7719
TE Determining the adsorptive and catalytic properties of strained
metal surfaces using adsorption-induced stress
AU Raj Ganesh S.Pala and Feng Liu
PP 7720-7724
TE Spectroscopic consideration of the surface potential built
across phthalocyanine thin films on a metal electrode
AU Takaaki Manaka, Cheng-Quan Li, Xiao-Man Cheng, and
Mitsumasa Iwamoto
PP 7725-7732
TE Electronic transport in Z-junction carbon nanotubes
AU Jintao Zhang, Q.W.Shi, and Jinlong Yang
PP 7733-7737
TE Electronic states of linear Au clusters supported on metal
surfaces: Why are they like those of a particle in a box?
AU Greg Mills, Bing Wang, Wilson Ho, and Horia Metiu
PP 7738-7740
TE Atomic and electronic structure of unreduced and reduced CeO_{2}
surfaces: A first-principles study
AU Zongxian Yang, Tom K.Woo, Micael Baudin, and Kersti Hermansson
PP 7741-7749
TE Infrared spectroscopy of physisorbed and chemisorbed O_{2} on
Pt(111)
AU K.Gustafsson and S.Andersson
PP 7750-7754
TE Rate-promoting vibrations and coupled hydrogen-electron transfer
reactions in the condensed phase: A model for enzymatic catalysis
AU Joshua S.Mincer and Steven D.Schwartz
PP 7755-7760
Polymers, Biopolymers, and Complex Systems
TE Tunable effective interactions between dendritic macromolecules
AU I.O.Goetze, H.M.Harreis, and C.N.Likos
PP 7761-7771
TE Computer simulations of localized small polarons in amorphous
polyethylene
AU David Cubero and Nicholas Quirke
PP 7772-7778
TE Microscopic calculation of the energetics of charged states in
amorphous polyethylene
AU A.Eilmes and R.W.Munn
PP 7779-7783
TE Polymer dynamics in repton model at large fields
AU Anatoly B.Kolomeisky and Andrzej Drzewinski
PP 7784-7791
TE Molecular dynamics simulation study on the phase behavior of the
Gay-Berne model with a terminal dipole and a flexible tail
AU Hiroo Fukunaga, Jun-ichi Takimoto, and Masao Doi
PP 7792-7800
TE Scaling behavior of nonisothermal phase separation
AU Max Ruellmann and Ingo Alig
PP 7801-7810
TE Electron transfer in proteins: Nonorthogonal projections onto
donor-acceptor subspace of the Hilbert space
AU Paulo C.P.de Andrade and Jose A.Freire
PP 7811-7819
LETTERS TO THE EDITOR
Errata
TE Erratum: A doubly nudged elastic band method for finding
transition states [J. Chem. Phys., v.120, 2082 (2004)]
AU Semen A.Trygubenko and David J.Wales
PP 7820