The Journal of Chemical Physics, 2003, V 118, N 18, May 8.
ARTICLES
Theoretical Methods and Algorithms
Local correlation in the virtual space in multireference singles
and doubles configuration interaction
Derek Walter, Arun Venkatnathan, and Emily A. Carter
pp. 8127-8139
Testing the kinetic energy functional: Kinetic energy density
as a density functional
Eunji Sim, Joe Larkin, Kieron Burke, and Charles W. Bock
pp. 8140-8148
Fast linear scaling second- M?ller-Plesset perturbation theory
(MP2) using local and density fitting approximations
Hans-Joachim Werner, Frederick R. Manby, and Peter J. Knowles
pp. 8149-8160
Basis set dependent SC [alpha] exchange-only and
exchange-correlation calculations
I. Gonza'lez, C. Gonza'lez, V. V. Karasiev, E. V. Luden~a, and A. J. Herna'ndez
pp. 8161-8167
A propagation toolkit to design quantum controls
Frank Yip, David Mazziotti, and Herschel Rabitz
pp. 8168-8172
A relationship between semiclassical and centroid
correlation functions
Qiang Shi and Eitan Geva
pp. 8173-8184
Different operations on a single circuit: Field computation on
an excitable chemical system
Takatoshi Ichino, Yasuhiro Igarashi, Ikuko N. Motoike,
and Kenichi Yoshikawa
pp. 8185-8190
New formulations of monotonically convergent quantum
control algorithms
Yvon Maday and Gabriel Turinici
pp. 8191-8196
Multireference perturbation theory with optimized partitioning.
I. Theoretical and computational aspects
Henryk A. Witek, Haruyuki Nakano, and Kimihiko Hirao
pp. 8197-8206
Hybrid functionals based on a screened Coulomb potential
Jochen Heyd, Gustavo E. Scuseria, and Matthias Ernzerhof
pp. 8207-8215
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Coupled cluster calculations of the vertical excitation
energies of tetracyanoethylene
I. Garci'a-Cuesta, Alfredo M. J. Sa'nchez de Mera's, and Henrik Koch
pp. 8216-8222
Collision induced rotational energy transfer probed by time-resolved
coherent anti-Stokes Raman scattering
G. Knopp, P. Radi, M. Tulej, T. Gerber, and P. Beaud
pp. 8223-8233
Evaporation dynamics of mixed Lennard-Jones atomic clusters
P. Parneix and Ph. Bre'chignac
pp. 8234-8241
Joint analysis of the attractive and repulsive regions of the Na2 a
3 [Sigma] [u+] state potential:
A new empirical potential energy curve
V. S. Ivanov, V. B. Sovkov, and Li Li
pp. 8242-8247
Photodissociation dynamics of the S2 state of CH3ONO: State
distributions and alignment effects of the NO (X2 [Pi] ) photofragment
Hong-Ming Yin, Ju-Long Sun, Ya-Min Li, Ke-Li Han,
Guo-Zhong He, and Shu-Lin Cong
pp. 8248-8255
Emission spectra of free base phthalocyanine in superfluid helium droplets
R. Lehnig and A. Slenczka
pp. 8256-8260
Quantum mechanical calculation of the OH + HCl [-->] H2O + Cl reaction
rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results
Fermi'n Huarte-Larran~aga and Uwe Manthe
pp. 8261-8267
Wave packet study of the Ar–HBr photolysis: Stereodynamical effects
R. Prosmiti and A. Garci'a-Vela
pp. 8268-8274
Periodic orbits and bifurcation diagrams of acetylene/vinylidene revisited
Rita Prosmiti and Stavros C. Farantos
pp. 8275-8280
The effective valence shell Hamiltonian for spin-orbit coupling
Hosung Sun and Karl F. Freed
pp. 8281-8289
Accurate ab initio study of the energetics of phosphorus nitride:
Heat of formation, ionization potential, and electron affinity
Andre E. Kemeny, Joseph S. Francisco, David A. Dixon, and David Feller
pp. 8290-8295
Structure of the protected dipeptide Ac-Val-Phe-OMe in the gas phase:
Towards a [beta] -sheet model system
C. Unterberg, A. Gerlach, T. Schrader, and M. Gerhards
pp. 8296-8300
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Saddles and dynamics in a solvable mean-field model
L. Angelani, G. Ruocco, and F. Zamponi
pp. 8301-8306
Temperature-dependent rotational relaxation in a viscous alkane:
Interplay of shape factor and boundary condition on molecular rotation
G. B. Dutt and A. Sachdeva
pp. 8307-8314
Path-integral Monte Carlo calculation of reaction-diffusion equation
Koji Ando and Hitoshi Sumi
pp. 8315-8320
High-pressure photochemistry of furane crystal
Mario Santoro, Matteo Ceppatelli, Roberto Bini, and Vincenzo Schettino
pp. 8321-8325
Weighted-density-functional approach to the structure of nonuniform fluids
Chandra N. Patra and Swapan K. Ghosh
pp. 8326-8330
Density functional approach on wetting behavior of binary associating mixtures
Ming-Chih Yeh and Li-Jen Chen
pp. 8331-8339
Short-time dynamics of glass-forming liquids: Phenyl salicylate (salol) in bulk
liquid, dilute solution, and confining geometries
A. G. Kalampounias, S. N. Yannopoulos, W. Steffen, L. I. Kirillova, and S. A. Kirillov
pp. 8340-8349
High-pressure structure and equation of state study of nitrosonium
nitrate from synchrotron x-ray diffraction
Yang Song, Maddury Somayazulu, Ho-kwang Mao,
Russell J. Hemley, and Dudley R. Herschbach
pp. 8350-8356
Structure of a salt–amphiphile–water solution and the mechanism of salting out
D. T. Bowron and J. L. Finney
pp. 8357-8372
Thermal versus deformation-induced relaxation in a glass-forming fluid
Magesh Nandagopal and Marcel Utz
pp. 8373-8377
Recoupling of chemical shift anisotropies in solid-state NMR under
high-speed magic-angle spinning and in uniformly 13C-labeled systems
Jerry C. C. Chan and Robert Tycko
pp. 8378-8389
Determination of liquid–solid transition using histogram reweighting
method and expanded ensemble simulations
Jaeeon Chang and Stanley I. Sandler
pp. 8390-8395
Nonequilibrium statistical mechanics of chemically reactive fluids
John S. Dahler and Lihong Qin
pp. 8396-8404
Surfaces, Interfaces, and Materials
Atomic diffraction study of the interaction of helium atoms with the
surface of an organic single crystal: The (001) cleavage planes
of guanidinium methanesulfonate
Gianangelo Bracco, Michael D. Ward, and Giacinto Scoles
pp. 8405-8410
A combined time correlation function and instantaneous normal
mode study of the sum frequency generation spectroscopy
of the water/vapor interface
Angela Perry, Heather Ahlborn, Brian Space, and Preston B. Moore
pp. 8411-8419
Dipole orientation effects on nonlinear optical properties
of organic molecular aggregates
Ayan Datta and Swapan K. Pati
pp. 8420-8427
Exact computation of the mean velocity, molecular diffusivity,
and dispersivity of a particle moving on a periodic lattice
Kevin D. Dorfman
pp. 8428-8436
Defect sites at the (001) surface of mordenite: An ab initio study
T. Bucko, L. Benco, and J. Hafner
pp. 8437-8445
Polymers, Biopolymers, and Complex Systems
Kinetic barrier of pinning in polymer crystallization: Rate equation approach
Akihiko Toda
pp. 8446-8455
Inverse mapping of block copolymer morphologies
K. S. Lyakhova, A. V. Zvelindovsky, G. J. A. Sevink, and J. G. E. M. Fraaije
pp. 8456-8459
Probing the sulfur polymerization transition in situ with Raman spectroscopy
A. G. Kalampounias, K. S. Andrikopoulos, and S. N. Yannopoulos
pp. 8460-8467
Effect of chain topology of block copolymer on micellization:
Ring versus linear block copolymer
Kwang Hee Kim, June Huh, and Won Ho Jo
pp. 8468-8475
Formation of enrichment layers in thin polymer films:
The influence of single chain dynamics
Ellen Reister and Marcus Mu"ller
pp. 8476-8488
Surface excess in dilute polymer solutions and the adsorption
transition versus wetting phenomena
Susanne Metzger, Marcus Mu"ller, Kurt Binder, and Jo"rg Baschnagel
pp. 8489-8499
Statistical mechanical refinement of protein structure prediction
schemes. II. Mayer cluster expansion approach
Michael P. Eastwood, Corey Hardin, Zaida Luthey-Schulten,
and Peter G. Wolynes
pp. 8500-8512
Effect of the intermediate state on the loop-to-coil transition of a telechelic chain
Yu-Jane Sheng, Han-Jou Lin, Jeff Z. Y. Chen, and Heng-Kwong Tsao
pp. 8513-8520
Compression fluctuations of chain molecules
B. I. Ivlev and J. J. Ramos Ca'rdenas
pp. 8521-8524
Study of the demixing transition in model athermal mixtures
of colloids and flexible self-excluding polymers using
the thermodynamic perturbation theory of Wertheim
Patrice Paricaud, Szabolcs Varga, and George Jackson
pp. 8525-8536