The Journal of Chemical Physics, 2004, V 121, N 1, July 1.
COMMUNICATIONS
TE A regression technique to analyze the second-order nonlinear
optical response of thin films
AU Mikael Siltanen, Stefano Cattaneo, Elina Vuorimaa,
Helge Lemmetyinen, Thomas J.Katz, Karen E.S.Phillips, and
Martti Kauranen
PP 1-4
ARTICLES
Theoretical Methods and Algorithms
TE Jahn-Teller effect for short-lived states: Study of the complex
potential energy surfaces
AU Sven Feuerbacher and Lorenz S.Cederbaum
PP 5-15
TE The trust-region self-consistent field method: Towards a
black-box optimization in Hartree-Fock and Kohn-Sham theories
AU Lea Thogersen, Jeppe Olsen, Danny Yeager, Poul Jorgensen,
Pawel Salek, and Trygve Helgaker
PP 16-27
TE Excitation energies from time-dependent density-functional
theory beyond the adiabatic approximation
AU C.A.Ullrich and Kieron Burke
PP 28-35
TE All-forward semiclassical simulations of nonlinear response
functions
AU Shaul Mukamel and Jeremy B.Maddox
PP 36-43
TE Multiple "time step" Monte Carlo simulations: Application to
charged systems with Ewald summation
AU Katarzyna Bernacki, Balazs Hetenyi, and B.J.Berne
PP 44-50
TE Higher-order equation-of-motion coupled-cluster methods
AU So Hirata
PP 51-59
TE Accurate energetics of small molecules containing third-row
atoms Ga-Kr: A comparison of advanced ab initio and density
functional theory
AU Scott Yockel, Benjamin Mintz, and Angela K.Wilson
PP 60-77
TE Extracting dominant pair correlations from many-body wave
functions
AU Gregory J.O.Beran and Martin Head-Gordon
PP 78-88
TE Reaction path potential for complex systems derived from
combined ab initio quantum mechanical and molecular
mechanical calculations
AU Zhenyu Lu and Weitao Yang
PP 89-100
TE Transmission coefficient calculation for proton transfer in
triosephosphate isomerase based on the reaction path potential
method
AU Mingliang Wang, Zhenyu Lu, and Weitao Yang
PP 101-107
TE The canonical ensemble via symplectic integrators using
Nose and Nose-Poincare chains
AU Benedict J.Leimkuhler and Christopher R.Sweet
PP 108-116
TE Explicitly correlated second order perturbation theory:
Introduction of a rational generator and numerical quadratures
AU Seiichiro Ten-no
PP 117-129
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Ab initio prediction of the potential energy surface and
vibrational-rotational energy levels of dialuminum monoxide,
Al_{2}O
AU Jacek Koput and Artur Gertych
PP 130-135
TE Resonance coupling in the fourth OH-stretching overtone spectrum
of formic acid
AU Daryl L.Howard and Henrik G.Kjaergaard
PP 136-140
TE An ab initio correlated study of the potential energy surface
for the HOBr*H_{2}O complex
AU Cristina Maria P.Santos, Roberto Faria, Sergio P.Machado, and
Wagner B.De Almeida
PP 141-148
TE Two-color resonance-enhanced multiphoton ionization study of the
lowest Rydberg p state of bis(eta^{6}-benzene)chromium and its
deuterated derivatives
AU Sergey Yu.Ketkov, Heinrich L.Selzle, and Edward W.Schlag
PP 149-156
TE The permanent dipole moment of gas-phase para-amino benzoic acid
revisited
AU Oscar Rubio-Pons and Yi Luo
PP 157-161
TE Perturbation analysis for the rotational spectrum of the NiBr
radical in the X ^{2}Pi_{3/2} and A ^{2}Delta_{5/2} states
AU Emi Yamazaki, Toshiaki Okabayashi, and Mitsutoshi Tanimoto
PP 162-168
TE The role of angular momentum in collision-induced
vibration-rotation relaxation in polyatomics
AU Anthony J.McCaffery, Mark A.Osborne, Richard J.Marsh,
Warren D.Lawrance, and Eric R.Waclawik
PP 169-180
TE High resolution infrared spectra of a carbon dioxide molecule
solvated with helium atoms
AU Jian Tang and A.R.W.McKellar
PP 181-190
TE Vibrationally inelastic collisions in H^{+}+CO system: Comparing
quantum calculations with experiments
AU T.J.Dhilip Kumar and Sanjay Kumar
PP 191-203
TE Aqua dissociation nature of cesium hydroxide
AU Srinivas Odde, Chaeho Pak, Han Myoung Lee, Kwang S.Kim, and
Byung Jin Mhin
PP 204-208
TE Experimental and theoretical study of the structures and binding
energies of eugenol (H_{2}O)_{n}, n=0-2
AU Asier Longarte, In~igo Unamuno, Jose A.Fernandez,
Fernando Castan~o, and Carolina Redondo
PP 209-219
TE State-selected dynamics of the complex-forming bimolecular
reaction Cl^{-}+CH_{3}Cl'-->ClCH_{3}+Cl'^{-}: A four-dimensional
quantum scattering study
AU Carsten Hennig and Stefan Schmatz
PP 220-236
TE Nuclear quadrupole hyperfine structure in the microwave spectrum
of HCl-N_{2}O: Electric field gradient perturbation of N_{2}O by
HCl
AU Helen O.Leung, Winn T.Cashion, Katharine K.Duncan,
Christine L.Hagan, and Sujin Joo
PP 237-247
TE Probes of spin conservation in heavy metal reactions:
Experimental and theoretical studies of the reactions of Re^{+}
with H_{2}, D_{2}, and HD
AU P.B.Armentrout and Feng-Xia Li
PP 248-256
TE A stimulated emission pumping study of the first excited singlet
state of germylidene (H_{2}C==Ge)
AU Sheng-Gui He, Brandon S.Tackett, and Dennis J.Clouthier
PP 257-264
TE Time-resolved electron detachment imaging of the I^{-} channel
in I_{2}Br^{-} photodissociation
AU Richard Mabbs, Kostyantyn Pichugin, Eric Surber, and Andrei Sanov
PP 265-272
TE An intrinsic reaction coordinate calculation of the
torsion-internal rotation potential of hydrogen peroxide and its
isotopomers
AU Arthur M.Halpern and Eric D.Glendening
PP 273-279
TE Extra electron in (H_{2}O)_{24}^{-} cluster isomers: A
theoretical study
AU Arshad Khan
PP 280-284
TE Calculations of long-range potential wells for highly excited
homonuclear and heteronuclear alkali dimers
AU Bradford Normand and William C.Stwalley
PP 285-291
TE Rydberg-valence interactions of CO, and spectroscopic evidence
characterizing the C' ^{1}Sigma^{+} valence state
AU Michele Eidelsberg, Francoise Launay, Kenji Ito, Takashi Matsui,
Paul C.Hinnen, Elmar Reinhold, Wim Ubachs, and Klaus P.Huber
PP 292-308
TE Photodetachment spectrum of OHF^{-}: Three-dimensional study of
the heavy-light-heavy resonances
AU Lola Gonzalez-Sanchez, Susana Gomez-Carrasco, Alfredo Aguado,
Miguel Paniagua, M.Luz Hernandez, Jose M.Alvarin~o, and
Octavio Roncero
PP 309-320
TE Valence electronic charge density of distorted C_{60}^{-}
monomers in polymerized KC_{60} and RbC_{60}
AU B.Verberck, V.N.Popov, A.V.Nikolaev, and D.Lamoen
PP 321-327
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE A finite-size dynamic-scaling approach for the diffusion front
of particles
AU Veronica C.Chappa and Ezequiel V.Albano
PP 328-332
TE A theory of electrical conductivity of molten salt. II
AU T.Koishi and S.Tamaki
PP 333-340
TE Spectroscopy of K^{+}-Rg and transport coefficients of K^{+} in
Rg (Rg=He-Rn)
AU Larry A.Viehland, Jerome Lozeille, Pavel Soldan, Edmond P.F.Lee,
and Timothy G.Wright
PP 341-351
TE Effect of internal gradients in the nuclear magnetic resonance
measurement of the surface-to-volume ratio
AU Lukasz J.Zielinski
PP 352-361
TE Vibrational coherence transfer characterized with
Fourier-transform 2D IR spectroscopy
AU M.Khalil, N.Demirdoeven, and A.Tokmakoff
PP 362-373
TE Elucidating the initial dynamics of electron photodetachment
from atoms in liquids using variably-time-delayed resonant
multiphoton ionization
AU Ignacio B.Martini and Benjamin J.Schwartz
PP 374-379
TE Relaxation dynamics of a linear molecule in a random static
medium: A scaling analysis
AU Angel J.Moreno and Walter Kob
PP 380-386
TE Study of nonsteady diffusional growth of a droplet in a
supersaturated vapor: Treatment of the moving boundary and
material balance
AU A.P.Grinin, A.K.Shchekin, F.M.Kuni, E.A.Grinina, and H.Reiss
PP 387-393
TE Conductivity of solvated electrons in hexane investigated with
terahertz time-domain spectroscopy
AU Ernst Knoesel, Mischa Bonn, Jie Shan, Feng Wang, and Tony F.Heinz
PP 394-404
TE NMR measurement of self-diffusion coefficients by slice selection
AU S.Leclerc, G.Trausch, J.-M.Escanye, and D.Canet
PP 405-408
TE Theory of covariance nuclear magnetic resonance spectroscopy
AU Rafael Brueschweiler
PP 409-414
TE Using path sampling to build better Markovian state models:
Predicting the folding rate and mechanism of a tryptophan zipper
beta hairpin
AU Nina Singhal, Christopher D.Snow, and Vijay S.Pande
PP 415-425
Surfaces, Interfaces, and Materials
TE Lattice density functional theory of molecular diffusion
AU Daniel Matuszak, Gregory L.Aranovich, and Marc D.Donohue
PP 426-435
TE Ultrafast photoinduced reflectivity transients in doped manganite
AU Y.H.Ren, H.B.Zhao, G.Luepke, C.S.Hong, N.H.Hur, Y.F.Hu, and Qi Li
PP 436-440
TE GeO_{2} fibers: Preparation, morphology and photoluminescence
property
AU P.Viswanathamurthi, N.Bhattarai, H.Y.Kim, M.S.Khil, D.R.Lee, and
E.-K.Suh
PP 441-445
TE Thermal physics in carbon nanotube growth kinetics
AU Oleg A.Louchev, Hisao Kanda, Arne Rosen, and Kim Bolton
PP 446-456
TE Brownian dynamics simulations of simplified cytochrome c
molecules in the presence of a charged surface
AU C.Gorba, T.Geyer, and V.Helms
PP 457-464
TE The interaction of oxygen with TiC(001): Photoemission and
first-principles studies
AU J.A.Rodriguez, P.Liu, J.Dvorak, T.Jirsak, J.Gomes, Y.Takahashi,
and K.Nakamura
PP 465-474
TE On the encapsulation of nickel clusters by molecular nitrogen
AU Pablo Nigra, David L.Freeman, Dubravko Sabo, and J.D.Doll
PP 475-482
TE Spherical particle in Poiseuille flow between planar walls
AU R.B.Jones
PP 483-500
TE The effect of atomic substitution on electron-phonon
interactions in negatively charged B,N-substituted acenes
AU Takashi Kato and Tokio Yamabe
PP 501-509
TE Embedding and self-organization of nanoparticles in phospholipid
multilayers
AU Annegret Terheiden, Bernd Rellinghaus, Sonja Stappert,
Mehmet Acet, and Christian Mayer
PP 510-516
TE Manifestation of grain boundaries in the transport properties of
p-sexiphenyl films
AU S.Tkaczyk, I.V.Kityk, and R.Viennois
PP 517-524
TE Epitaxial growth of pentacene films on Cu(110)
AU S.Soehnchen, S.Lukas, and G.Witte
PP 525-534
TE Phase diagram of the adhesive hard sphere fluid
AU Mark A.Miller and Daan Frenkel
PP 535-545
TE Modeling diffusion in miscible polymer blend films
AU Ananth Indrakanti, Narayan Ramesh, J.Larry Duda, and
Sanat K.Kumar
PP 546-553
Polymers, Biopolymers, and Complex Systems
TE Proton field-cycling nuclear magnetic resonance relaxometry in
the smectic A mesophase of thermotropic cyanobiphenyls: Effects
of sonication
AU F.Bonetto and E.Anoardo
PP 554-561
TE Theoretical analysis and computer simulation of fluorescence
lifetime measurements. I. Kinetic regimes and experimental time
scales
AU Shilong Yang and Jianshu Cao
PP 562-571
TE Theoretical analysis and computer simulation of fluorescence
lifetime measurements. II. Contour length dependence of single
polymers
AU Shilong Yang and Jianshu Cao
PP 572-581
TE Interplay between shear flow and elastic deformations in liquid
crystals
AU D.Marenduzzo, E.Orlandini, and J.M.Yeomans
PP 582-591
TE Importance of chirality and reduced flexibility of protein side
chains: A study with square and tetrahedral lattice models
AU Jinfeng Zhang, Yu Chen, Rong Chen, and Jie Liang
PP 592-603
TE Phase transitions of a polymer threading a membrane coupled to
coil-globule transitions
AU Akihiko Matsuyama
PP 604-608
TE Time-dependent density-functional calculations of S_{0}-S_{1}
transition energies of poly(p-phenylene vinylene)
AU Young-Kyu Han and Sang Uck Lee
PP 609-611
TE Influence of solvent quality on polymer solutions: A Monte Carlo
study of bulk and interfacial properties
AU C.I.Addison, A.A.Louis, and J.P.Hansen
PP 612-620
LETTERS TO THE EDITOR
Notes
TE Assignment of photoelectron spectra of Au_{n}O_{2}^{-} (n=2,4,6)
clusters
AU Xunlei Ding, Bing Dai, Jinlong Yang, J.G.Hou, and Qingshi Zhu
PP 621-623