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