The Journal of Chemical Physic, 2003, V 118, N 16, April 22.
COMMUNICATIONS
Nonclassical effects in liquid-phase nuclear magnetic resonance
spectra of 9-methyltriptycene derivatives
I. Czerski, P. Bernatowicz, J. Jazwinski, and S. Szymanski
pp. 7157-7160
Determination of the triplet state lifetime of vibrationally excited C60
M. Hede'n, A. V. Bulgakov, K. Mehlig, and E. E. B. Campbell
pp. 7161-7164
ARTICLES
Theoretical Methods and Algorithms
Nuclear spin-spin coupling density in molecules
A. Soncini and P. Lazzeretti
pp. 7165-7173
Time averaging the semiclassical initial value representation
for the calculation of vibrational energy levels
Alexey L. Kaledin and William H. Miller
pp. 7174-7182
Exchange-correlation energy and potential as approximate
functionals of occupied and virtual Kohn–Sham orbitals:
Application to dissociating H2
M. Gru"ning, O. V. Gritsenko, and E. J. Baerends
pp. 7183-7192
Computing accurate forces in quantum Monte Carlo using
Pulay's corrections and energy minimization
Mose' Casalegno, Massimo Mella, and Andrew M. Rappe
pp. 7193-7201
Eckart frames for planar molecules
Hua Wei
pp. 7202-7207
An Eckart-frame kinetic energy operator for
tetra-atomic planar molecules
Hua Wei
pp. 7208-7214
Fundamental vibrational frequencies of small polyatomic
molecules from density-functional calculations
and vibrational perturbation theory
Johannes Neugebauer and Bernd A. Hess
pp. 7215-7225
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
High level ab initio studies of the excited states of sulfuric acid and sulfur trioxide
Timothy W. Robinson, Daniel P. Schofield, and Henrik G. Kjaergaard
pp. 7226-7232
Spectroscopic observation of the preferentially stabilized, linear He
[[centered ellipsis]] ICl(X 1 [Sigma] +) complex
Matthew D. Bradke and Richard A. Loomis
pp. 7233-7244
Change of geometry by vibrational excitation: The vHF = 3 spectrum
and structure of HF–CO2
Zhenhong Yu, Todd A. Stone, Cheng-Chi Chuang, Walter Drisdell,
and William Klemperer
pp. 7245-7255
Theoretical characterization of the disilaethynyl anion (Si2H–)
Chaeho Pak, Levent Sari, Jonathan C. Rienstra-Kiracofe,
Steven S. Wesolowski, Lubos Horny', Yukio Yamaguchi,
and Henry F. Schaefer III
pp. 7256-7266
Infrared spectra and density functional calculations of the copper
thiocarbonyls: CuCS, Cu(CS)2, and Cu2CS in solid argon
Qingyu Kong, Aihua Zeng, Mohua Chen, Mingfei Zhou, and Qiang Xu
pp. 7267-7272
Probing highly excited vibrational eigenfunctions using a modified
single Lanczos propagation method: Application to acetylene (HCCH)
Dingguo Xu, Rongqing Chen, and Hua Guo
pp. 7273-7282
Blue-shifting hydrogen bonding in N2 [[centered ellipsis]] HKrF
Sean A. C. McDowell
pp. 7283-7287
A study of electronic and bonding properties of Sn doped Lin clusters
and aluminum based binary clusters through electron localization function
Sharan Shetty, Sourav Pal, and D. G. Kanhere
pp. 7288-7296
Shape resonance of H [2-] anion
stabilized in a molecular trap
Monika Sobczyk, Iwona Anusiewicz, and Piotr Skurski
pp. 7297-7302
Quasiclassical trajectory study of the dynamics of the H + N2O
reaction on a new potential energy surface
J. F. Castillo, M. A. Collins, F. J. Aoiz, and L. Ban~ares
pp. 7303-7312
Low-temperature behavior of capture rate constants for inverse power potentials
E. I. Dashevskaya, A. I. Maergoiz, J. Troe, I. Litvin, and E. E. Nikitin
pp. 7313-7320
Taming the rugged landscape: Techniques for the production, reing,
and stabilization of selected cluster inherent structures
Dubravko Sabo, J. D. Doll, and David L. Freeman
pp. 7321-7328
On the electric field gradient induced birefringence and
electric quadrupole moment of CO, N2O, and OCS
Sonia Coriani, Asger Halkier, Dan Jonsson, Ju"rgen Gauss,
Antonio Rizzo, and Ove Christiansen
pp. 7329-7339
Diabatic intermolecular potentials and bound states of open-shell
atom–molecule dimers: Application to the F(2P)–H2 complex
W. B. Zeimen, J. Klos, G. C. Groenenboom, and A. van der Avoird
pp. 7340-7352
Complete basis set limit studies of conventional and R12 correlation
methods: The silicon dicarbide (SiC2) barrier to linearity
Joseph P. Kenny, Wesley D. Allen, and Henry F. Schaefer III
pp. 7353-7365
Counterintuitive multiphoton pulse sequences in molecular
isomerization. I. Selectivity and robustness of competing
multiphoton stimulated Raman adiabatic passage processes
Imrich Vra'bel and Werner Jakubetz
pp. 7366-7379
The He–CaH (2 [Sigma] +) interaction. I. Three-dimensional
ab initio potential energy surface
Gerrit C. Groenenboom and N. Balakrishnan
pp. 7380-7385
The He–CaH(2 [Sigma] +) interaction. II. Collisions at cold
and ultracold temperatures
N. Balakrishnan, G. C. Groenenboom, R. V. Krems, and A. Dalgarno
pp. 7386-7393
Electron attachment to C2Cl4 and Trojan horse ionization
H. Drexel, W. Sailer, V. Grill, P. Scheier, E. Illenberger, and T. D. Ma"rk
pp. 7394-7400
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
An intermolecular potential model for the simulation of ice
and water near the melting point: A six-site model of H2O
Hiroki Nada and Jan P. J. M. van der Eerden
pp. 7401-7413
Self-consistent Ornstein–Zernike approximation for
a binary symmetric fluid mixture
Elisabeth Scho"ll-Paschinger and Gerhard Kahl
pp. 7414-7424
Calculated paramagnetic resonance parameters (g,Ahfi)
of the Re6S8Br [63-] , Re6S8I
[63-] , and Re6Se8I
[63-] cluster ions
Ramiro Arratia-Pe'rez and Luci'a Herna'ndez-Acevedo
pp. 7425-7430
Nuclear magnetic resonance and dielectric spectroscopy
of a simple supercooled liquid: 2-methyl tetrahydrofuran
F. Qi, T. El Goresy, R. Bo"hmer, A. Do"?, G. Diezemann, G. Hinze,
H. Sillescu, T. Blochowicz, C. Gainaru, E. Ro"ssler,
and H. Zimmermann
pp. 7431-7438
Structure and spectroscopy of U4+ defects in Cs2ZrCl6:
Ab initio theoretical studies on the 5f 2 and 5f 16d1 manifolds
Zoila Barandiara'n and Luis Seijo
pp. 7439-7456
Rapid analysis of phase behavior with density functional theory.
I. Novel numerical methods
Andrew G. Salinger and Laura J. Douglas Frink
pp. 7457-7465
Rapid analysis of phase behavior with density functional theory.
II. Capillary condensation in dised porous media
Laura J. Douglas Frink and Andrew G. Salinger
pp. 7466-7476
Conductivity of molten sodium chloride and its supercritical
vapor in strong dc electric fields
Janka Petravic and Je'ro^me Delhommelle
pp. 7477-7485
The structure of lithium–ammonia and sodium–ammonia
solutions by neutron diffraction
Jonathan C. Wasse, Shusaku Hayama, Sotiris Masmanidis,
Sarah L. Stebbings, and Neal T. Skipper
pp. 7486-7494
Glass transition phenomena in the crystalline phase
of hexa-substituted benzenes
Md. Shahin and S. S. N. Murthy
pp. 7495-7503
An improved Polarflex water model
Jonggu Jeon, Aaron E. Lefohn, and Gregory A. Voth
pp. 7504-7518
Role of achiral interactions on discrimination in racemates
I. Paci, J. Dunford, and N. M. Cann
pp. 7519-7533
Ultrafast dichroism spectroscopy of anthracene in solution.
IV. Merging of inertial and diffusive motions in toluene
Yunhan Zhang, Jianwen Jiang, and Mark A. Berg
pp. 7534-7543
Susceptibility functions for slow relaxation processes in
supercooled liquids and the search for universal relaxation patterns
Th. Blochowicz, Ch. Tschirwitz, St. Benkhof, and E. A. Ro"ssler
pp. 7544-7555
Lattice discretization effects on the critical parameters
of model nonpolar and polar fluids
Sarvin Moghaddam and Athanassios Z. Panagiotopoulos
pp. 7556-7561
Vibrational energy relaxation rate constants from
linear response theory
Qiang Shi and Eitan Geva
pp. 7562-7571
Surfaces, Interfaces, and Materials
Exciton self-trapping and formation of diradical intermediates
in 5,7-dodecadiyne-1,12-diol bis[phenyl carbamate]
(TCDU) crystals at low temperatures
Chihiro Itoh, Takafumi Kondoh, and Katsumi Tanimura
pp. 7572-7577
Correlation of electronic and local structure of
4-hydroxy-thiophenol on NaCl(100) and Ag(100)
C. Tegenkamp and H. Pfnu"r
pp. 7578-7584
Specifics of freezing of Lennard-Jones fluid confined
to molecularly thin layers
Aleksey Vishnyakov and Alexander V. Neimark
pp. 7585-7598
Identification of oxygen sites at the V2O5(010) surface
by core-level electron spectroscopy: Ab initio cluster studies
C. Kolczewski and K. Hermann
pp. 7599-7609
Dynamical critical exponents of a two-reaction model
between monomers
E. C. da Costa and W. Figueiredo
pp. 7610-7613
On the mechanism of adhesion in biological systems
B. N. J. Persson
pp. 7614-7621
Diffusion-controlled kinetics of carbon nanotube forest
growth by chemical vapor deposition
Oleg A. Louchev, Thomas Laude, Yoichiro Sato, and Hisao Kanda
pp. 7622-7634
Two general methods for grand canonical ensemble
simulation of molecules with internal flexibility
Shaji Chempath, Louis A. Clark, and Randall Q. Snurr
pp. 7635-7643
Conformational dis and energy migration in MEH-PPV
with partially broken conjugation
M. M.-L. Grage, P. W. Wood, A. Ruseckas, T. Pullerits,
W. Mitchell, P. L. Burn, I. D. W. Samuel, and V. Sundstro"m
pp. 7644-7650
Direct calculation of the crystal–melt interfacial free energies
for continuous potentials: Application to the Lennard-Jones system
Ruslan L. Davidchack and Brian B. Laird
pp. 7651-7657
Polymers, Biopolymers, and Complex Systems
Anisotropic coarse-grained statistical potentials improve
the ability to identify nativelike protein structures
N.-V. Buchete, J. E. Straub, and D. Thirumalai
pp. 7658-7671
Density functional studies of solvation forces in hard sphere
polymer solutions confined between adsorbing walls.
I. Solvent effects and dependence on surface potential range
Jan Forsman, Clifford E. Woodward, and Ben C. Freasier
pp. 7672-7681
Interaction of a spherical particle with linear chains.
II. Chains end-grafted at the particle surface
J. Klos and T. Pakula
pp. 7682-7689
Neutron and x-ray scattering study of fully deuterated poly(3-n.decylpyrrole)
A. Orecchini, C. Petrillo, G. Ruggeri, and R. Cagnolati
pp. 7690-7699
Fluctuation effects in block copolymer melts
O. N. Vassiliev and M. W. Matsen
pp. 7700-7713
Amphiphilic lamellar model systems under dilation
and compression: Molecular dynamics study
Hongxia Guo and Kurt Kremer
pp. 7714-7723