The Journal of Chemical Physics, 2003, V 119, N 12, September 22.
ARTICLES
Theoretical Methods and Algorithms
TE Moller-Plesset perturbation theory for vibrational wave functions
AU Ove Christiansen
PP 5773-5781
TE A rate constant expression for charge transfer through
fluctuating bridges
AU Alessandro Troisi, Abraham Nitzan, and Mark A.Ratner
PP 5782-5788
TE Corrections to Slater exchange potential in terms of Dirac
idempotent density matrix: With an approximate application to
Be-like positive atomic ions for large atomic number
AU I.A.Howard and N.H.March
PP 5789-5794
TE Quasiclassical and semiclassical wave-packet dynamics in
periodic potentials
AU Birgit Balzer, Stefan Dilthey, Gerhard Stock, and Michael Thoss
PP 5795-5804
TE A new method for solving the quantum hydrodynamic equations of
motion
AU Brian K.Kendrick
PP 5805-5817
TE Multiconfigurational self-consistent field linear response for
the polarizable continuum model: Theory and application to
ground and excited-state polarizabilities of para-nitroaniline
in solution
AU Roberto Cammi, Luca Frediani, Benedetta Mennucci, and
Kenneth Ruud
PP 5818-5827
TE Generalized transition state theory in terms of the potential of
mean force
AU Gregory K.Schenter, Bruce C.Garrett, and Donald G.Truhlar
PP 5828-5833
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Temperature-dependent Raman spectra of triaminotrinitrobenzene:
Anharmonic mode couplings in an energetic material
AU S.D.McGrane and A.P.Shreve
PP 5834-5841
TE Observation and control of dissociating and autoionizing Rydberg
electron wave packets in NO
AU R.S.Minns, J.R.R.Verlet, L.J.Watkins, and H.H.Fielding
PP 5842-5847
TE A quasiclassical trajectory study of the reaction
OH+CO-->H+CO_{2}
AU Matthew J.Lakin, Diego Troya, George C.Schatz, and
Lawrence B.Harding
PP 5848-5859
TE Attractive and repulsive interactions in the inelastic
scattering of NO by Ar: A comparison between classical
trajectory and close-coupling quantum mechanical results
AU F.J.Aoiz, J.E.Verdasco, V.J.Herrero, V.Saez Rabanos, and
M.A.Alexander
PP 5860-5866
TE Exact quantum mechanical calculations of rovibrational energy
levels of hydrogen peroxide (HOOH)
AU Shi Ying Lin and Hua Guo
PP 5867-5873
TE He^{*}(2 ^{3}S) Penning ionization of H_{2}S. I. Theoretical
Franck-Condon factors for the
H_{2}S(X~ ^{1}A_{1},v'=0)-->H_{2}S^{+}(X~ ^{2}B_{1},A~ ^{2}A_{1})
ionization and H_{2}S^{+}(A~-X~) transition
AU Ikuo Tokue, Katsuyoshi Yamasaki, and Shinkoh Nanbu
PP 5874-5881
TE He^{*}(2 ^{3}S) penning ionization of H_{2}S. II. Formation of
the SH^{+}(A ^{3}Pi) and H_{2}S^{+}(A~ ^{2}A_{1}) ions
AU Ikuo Tokue, Katsuyoshi Yamasaki, and Shinkoh Nanbu
PP 5882-5888
TE Potential energy surfaces for the uranium hydriding reaction
AU K.Balasubramanian, Wigbert J.Siekhaus, and William McLean II
PP 5889-5900
TE Control of a collision complex via a conical intersection
AU Dorothee Geppert, Angelika Hofmann, and Regina de Vivie-Riedle
PP 5901-5906
TE Structure and properties of the weakly bound cyclic trimer
(H_{2}O)_{2}HBr observed by rotational spectroscopy
AU Z.Kisiel, B.A.Pietrewicz, O.Desyatnyk, L.Pszczolkowski,
I.Struniewicz, and J.Sadlej
PP 5907-5917
TE Raman spectra of P_{4} at low temperatures
AU Henric Oestmark, Sara Wallin, Nathan Hore, and Olli Launila
PP 5918-5922
TE An effective model for the X ^{2}A_{1}-A ^{2}B_{2} conical
intersection in NO_{2}
AU M.Joyeux, R.Jost, and M.Lombardi
PP 5923-5932
TE Ground- and excited state proton transfer and tautomerization in
7-hydroxyquinoline-(NH_{3})_{n} clusters: Spectroscopic and time
resolved investigations
AU Andreas Bach, Christian Tanner, Carine Manca, Hans-Martin Frey,
and Samuel Leutwyler
PP 5933-5942
TE High-resolution photoelectron spectroscopy of HI and DI:
Experimental and theoretical analysis of the A ^{2}Sigma^{+} ion
system
AU Andrew J.Yencha, Peter Baltzer, Andrew J.Cormack, Yan Li,
Heinz-Peter Liebermann, Aleksey B.Alekseyev, and Robert J.Buenker
PP 5943-5948
TE Why is Al_{11}B_{2}^{-} not a magic number in TOF-MS?
AU Jian Wan and Rene Fournier
PP 5949-5954
TE Calculations of the electronic structure of 3d transition metal
dimers with projector augmented plane wave method
AU M.Valiev, E.J.Bylaska, and J.H.Weare
PP 5955-5964
TE From ab initio quantum chemistry to molecular dynamics: The
delicate case of hydrogen bonding in ammonia
AU A.Daniel Boese, Amalendu Chandra, Jan M.L.Martin, and
Dominik Marx
PP 5965-5980
TE Ab initio investigation of the ground state properties of PO,
PO^{+}, and PO^{-}
AU Aristophanes Metropoulos, Aristotle Papakondylis, and
Aristides Mavridis
PP 5981-5987
TE The accuracy of density functionals for electric field
gradients. Test calculations for ScX, CuX and GaX (X=F, Cl, Br,
I, H and Li)
AU Radovan Bast and Peter Schwerdtfeger
PP 5988-5994
TE A critical analysis of the ground and excited electronic states
of transition metal nitrides using the relativistic effective
Hamiltonian method
AU Rajat K.Chaudhuri and Karl F.Freed
PP 5995-6002
TE A statistical, ab initio, quantum mechanical study of the
photolysis and final state distributions of singlet ketene
AU John P.Cole and Gabriel G.Balint-Kurti
PP 6003-6016
TE Ketene photodissociation in the wavelength range 193-215 nm: The
H atom production channel
AU Emma J.Feltham, Rafay H.Qadiri, Emily E.H.Cottrill,
Phillip A.Cook, John P.Cole, Gabriel G.Balint-Kurti, and
Michael N.R.Ashfold
PP 6017-6031
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Density fluctuations in the intermediate glass-former glycerol:
A Brillouin light scattering study
AU Lucia Comez, Daniele Fioretto, Filippo Scarponi, and
Giulio Monaco
PP 6032-6043
TE Solvation of excess electrons in supercritical ammonia
AU Javier Rodriguez, Munir S.Skaf, and Daniel Laria
PP 6044-6052
TE Molecular dynamics investigation on liquid-liquid phase change
in carbon with empirical bond-order potentials
AU Oyeon Kum, Francis H.Ree, Steven J.Stuart, and Christine J.Wu
PP 6053-6056
TE Effects of supercritical clustering and selective confinement on
reaction equilibrium: A molecular simulation study of the
esterification reaction
AU C.Heath Turner and Keith E.Gubbins
PP 6057-6067
TE Structural and dynamical properties of Co(III) in aqueous
solution: Ab initio quantum mechanical/molecular mechanical
molecular dynamics simulation
AU Chinapong Kritayakornupong, Kristof Plankensteiner, and
Bernd M.Rode
PP 6068-6072
TE A time correlation function theory for the fifth order Raman
response function with applications to liquid CS_{2}
AU Russell DeVane, Christina Ridley, Brian Space, and T.Keyes
PP 6073-6082
TE Effect of polarizability of halide anions on the ionic solvation
in water clusters
AU S.Yoo, Y.A.Lei, and X.C.Zeng
PP 6083-6091
TE Hydrogen fluoride phase behavior and molecular structure: Ab
initio derived potential models
AU Scott J.Wierzchowski and David A.Kofke
PP 6092-6099
TE Vibrational modeling of the thermodynamic properties of
magnetite (Fe_{3}O_{4}) at high pressure from Raman
spectroscopic study
AU Olga N.Shebanova and Peter Lazor
PP 6100-6110
TE Quantitative study of the encapsulation of glucose oxidase into
multilamellar vesicles and its effect on enzyme activity
AU David Olea and Chrystel Faure
PP 6111-6118
TE Temperature and solvent dependence of vibrational relaxation of
tri-iodide: A simulation study
AU F.S.Zhang and R.M.Lynden-Bell
PP 6119-6131
TE Structure and dynamics of hexafluoroisopropanol-water mixtures
by x-ray diffraction, small-angle neutron scattering, NMR
spectroscopy, and mass spectrometry
AU Koji Yoshida, Toshio Yamaguchi, Tomohiro Adachi, Toshiya Otomo,
Daisuke Matsuo, Toshiyuki Takamuku, and Nobuyuki Nishi
PP 6132-6142
TE Quantum chemical study of the lanthanide bond length contraction
on Ln^{3+}-doped Cs_{2}NaYCl_{6} crystals (Ln=Ce to Lu)
AU Belen Ordejon, Luis Seijo, and Zoila Barandiaran
PP 6143-6149
TE Dielectric hole burning: Signature of dielectric and thermal
relaxation time heterogeneity
AU Kenneth R.Jeffrey, Ranko Richert, and Kalyan Duvvuri
PP 6150-6156
TE Interactions and kinetic arrest in an adhesive hard-sphere
colloidal system
AU D.Pontoni, S.Finet, T.Narayanan, and A.R.Rennie
PP 6157-6165
TE Kinetics of boiling in binary liquid-gas solutions: Comparison
of different approaches
AU Juern W.P.Schmelzer, Vladimir G.Baidakov, and Grey Sh.Boltachev
PP 6166-6183
TE How approximate is the experimental evaluation of quadrupole
coupling constants in liquids? A novel computational study
AU Edme H.Hardy, Markus G.Mueller, Patrick S.Vogt,
Christoph Bratschi, Barbara Kirchner, Hanspeter Huber, and
Debra J.Searles
PP 6184-6193
Surfaces, Interfaces, and Materials
TE Hydrogen bonding between water and methanol studied by
temperature-programmed time-of-flight secondary ion mass
spectrometry
AU R.Souda, H.Kawanowa, M.Kondo, and Y.Gotoh
PP 6194-6200
TE Interaction of H, O_{2}, and H_{2}O with 3C-SiC surfaces
AU Fabrice Amy and Yves J.Chabal
PP 6201-6209
TE Accelerated molecular dynamics with the bond-boost method
AU Radu A.Miron and Kristen A.Fichthorn
PP 6210-6216
TE Response of the bicontinuous cubic D phase in amphiphilic
systems to compression or expansion
AU V.Babin and A.Ciach
PP 6217-6231
TE Adsorption induced hydrogen bonding by CH group
AU Shiwu Gao, J.R.Hahn, and W.Ho
PP 6232-6236
TE Hyper-Rayleigh scattering and frequency dependence of the first
molecular hyperpolarizability of a strong charge-transfer
chromophore
AU C.H.Wang, Y.C.Lin, Oliver Y.Tai, and Alex K.-Y.Jen
PP 6237-6244
TE The reduction of NO on Pt(100) by H_{2} and CO studied with
synchrotron x-ray photoelectron spectroscopy
AU E.D.L.Rienks, J.W.Bakker, A.Baraldi, S.A.C.Carabineiro,
S.Lizzit, C.J.Weststrate, and B.E.Nieuwenhuys
PP 6245-6252
TE Internal segregation and side chain ordering in hairy-rod
polypeptide monolayers at the gas/water interface: An x-ray
scattering study
AU Masafumi Fukuto, Ralf K.Heilmann, Peter S.Pershan, Seungju M.Yu,
Carissa M.Soto, and David A.Tirrell
PP 6253-6270
TE Effects of initial state preparation on the distance dependence
of electron transfer through molecular bridges and wires
AU Spiros Skourtis and Abraham Nitzan
PP 6271-6276
TE Study of the interaction potential between He and a
self-assembled monolayer of decanethiol
AU Gianangelo Bracco and Giacinto Scoles
PP 6277-6281
TE Insight into association reactions on metal surfaces:
Density-functional theory studies of hydrogenation reactions on
Rh(111)
AU Zhi-Pan Liu, P.Hu, and Ming-Hsien Lee
PP 6282-6289
TE Strong Jahn-Teller effect in the excited state: Anomalous
temperature dependence of the zero-phonon line
AU V.Hizhnyakov, V.Boltrushko, H.Kaasik, and I.Sildos
PP 6290-6295
TE Dynamics of a doped polymer at temperatures where the two-level
system model of glasses fails: Study by single-molecule
spectroscopy
AU A.V.Naumov, Yu.G.Vainer, M.Bauer, and L.Kador
PP 6296-6301
TE Model for the translation-rotation coupling of molecular motion
in water
AU A.Faraone, L.Liu, and S.-H.Chen
PP 6302-6313
TE Impact dynamics of molecular clusters on surfaces: Fragmentation
patterns and anisotropic effects
AU A.Tomsic, H.Schroeder, K.-L.Kompa, and C.R.Gebhardt
PP 6314-6323
TE The catalytic role of water in CO oxidation
AU Xue-Qing Gong, P.Hu, and R.Raval
PP 6324-6334
TE Strong optical anisotropies of F_{16}CuPc thin films studied by
spectroscopic ellipsometry
AU M.I.Alonso, M.Garriga, J.O.Osso, F.Schreiber, E.Barrena, and
H.Dosch
PP 6335-6340
TE Non-nuclear maxima of the electron density on alkaline metals
AU Victor Luan~a, Paula Mori-Sanchez, Aurora Costales, M.A.Blanco,
and A.Martin Pendas
PP 6341-6350
TE Solvation of the hydronium ion at the water liquid/vapor
interface
AU Liem X.Dang
PP 6351-6353
Polymers, Biopolymers, and Complex Systems
TE Simulation study of the order formation dynamics in the melt
crystallization of flexible chain molecules induced by rigid
molecular nuclei
AU Toshiaki Miura, Ryoichi Kishi, and Masuhiro Mikami
PP 6354-6360
TE Modeling shear-induced phase transitions of binary polymer
mixtures
AU Laurence Jupp, Toshihiro Kawakatsu, and Xue-Feng Yuan
PP 6361-6372
TE Fractal kinetics in drug release from finite fractal matrices
AU Kosmas Kosmidis, Panos Argyrakis, and Panos Macheras
PP 6373-6377
TE Phase transitions within the isolated polymer molecule: Coupling
of the polymer threading a membrane transition to the
helix-random coil, the collapse, the adsorption, and the
equilibrium polymerization transitions
AU Edmund A.Di Marzio and John J.Kasianowicz
PP 6378-6387
TE Transport coefficients of a mesoscopic fluid dynamics model
AU N.Kikuchi, C.M.Pooley, J.F.Ryder, and J.M.Yeomans
PP 6388-6395