The Journal of Chemical Physics, 2003, V 118, N 3, January 15.
COMMUNICATIONS
Time-resolved photoelectron imaging of the photodissociation of I
[2-]
Alison V. Davis, Roland Wester, Arthur E. Bragg, and Daniel M. Neumark
pp. 999-1002
Oxygen adsorption on graphite and nanotubes
P. Giannozzi, R. Car, and G. Scoles
pp. 1003-1006
ARTICLES
Theoretical Methods and Algorithms
A Lorentzian function based spectral filter for calculating the energy of
excited bound states in quantum mechanics
Amrendra Vijay
pp. 1007-1014
Quasirelativistic theory for the magnetic shielding constant. I. Formulation of
Douglas-Kroll-Hess transformation for the magnetic field and its application to
atomic systems
Ryoichi Fukuda, Masahiko Hada, and Hiroshi Nakatsuji
pp. 1015-1026
Quasirelativistic theory for magnetic shielding constants. II. Gauge-including
atomic orbitals and applications to molecules
Ryoichi Fukuda, Masahiko Hada, and Hiroshi Nakatsuji
pp. 1027-1035
Angular momentum in solid-harmonic-Gaussian integral evaluation
Brett I. Dunlap
pp. 1036-1043
Application of time-dependent current-density-functional theory to nonlocal
exchange-correlation effects in polymers
M. van Faassen, P. L. de Boeij, R. van Leeuwen, J. A. Berger, and J. G. Snijders
pp. 1044-1053
Usefulness of the Colle-Salvetti model for the treatment of the nondynamic
correlation
J. C. Sancho-Garci'a and F. Moscardo'
pp. 1054-1058
A general method for implementing vibrationally adiabatic mixed quantum-
classical simulations
Ward H. Thompson
pp. 1059-1067
Local hybrid functionals
Juanita Jaramillo, Gustavo E. Scuseria, and Matthias Ernzerhof
pp. 1068-1073
Self-guided enhanced sampling methods for thermodynamic averages
Ioan Andricioaei, Aaron R. Dinner, and Martin Karplus
pp. 1074-1084
Efficient thermal rate constant calculation for rare event systems
S. A. Corcelli, J. A. Rahman, and J. C. Tully
pp. 1085-1088
Ab initio molecular dynamics with a continuum solvation model
Hans Martin Senn, Peter M. Margl, Rochus Schmid, Tom Ziegler, and Peter E. Blo"chl
pp. 1089-1100
On the optimization of Gaussian basis sets
George A. Petersson, Shijun Zhong, John A. Montgomery, Jr., and
Michael J. Frisch
pp. 1101-1109
Method for the ab initio calculation of intermolecular potentials of ionic
clusters: Test on Rg-CO+, Rg=He, Ne, Ar
Victor F. Lotrich and Ad van der Avoird
pp. 1110-1118
Many-body effects in nonadiabatic molecular theory for simultaneous
determination of nuclear and electronic wave functions: Ab initio NOMO/MBPT and
CC methods
Hiromi Nakai and Keitaro Sodeyama
pp. 1119-1127
Equation-of-motion coupled cluster method with full inclusion of the connected
triple excitations for ionized states: IP-EOM-CCSDT
Monika Musial, Stanislaw A. Kucharski, and Rodney J. Bartlett
pp. 1128-1136
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Core shell excitation of 2-propenal (acrolein) at the O 1s and C 1s edges: An
experimental and ab initio study
D. Duflot, J.-P. Flament, I. C. Walker, J. Heinesch, and M.-J. Hubin-Franskin
pp. 1137-1145
Understanding highly excited states via parametric variations
Aravindan Semparithi, Venkataraman Charulatha, and Srihari Keshavamurthy
pp. 1146-1157
Infrared emission spectra of BeH and BeD
A. Shayesteh, K. Tereszchuk, P. F. Bernath, and R. Colin
pp. 1158-1161
The dynamics of the H + D2O [-->] OD + HD reaction at 2.5 eV: Experiment and theory
M. Brouard, I. Burak, D. Minayev, P. O'Keeffe, C. Vallance, F. J. Aoiz,
L. Ban~ares, J. F. Castillo, Dong H. Zhang, and Michael A. Collins
pp. 1162-1174
Velocity map imaging of the photodissociation of CF3I: Vibrational energy
dependence of the recoil anisotropy
F. Aguirre and S. T. Pratt
pp. 1175-1183
Quantum dynamics study of the isotopic effect on capture reactions: HD, D2 + CH3
Dunyou Wang
pp. 1184-1188
Ab initio transition state theory calculation of the rate constant for the
hydrogen abstraction reaction H2O2 + H [-->] H2 + HO2
Y. Tarchouna, M. Bahri, N. Jai"dane, Z. Ben Lakhdar, and J. P. Flament
pp. 1189-1195
Intermolecular vibrations of the hydrogen bonded OH-CO reactant complex
Mark D. Marshall, Bethany V. Pond, and Marsha I. Lester
pp. 1196-1205
Broadband absorption and ab initio results on the CF C 2 [Sigma] +-X 2 [Pi]
system
Jorge Luque, Eric A. Hudson, Jean-Paul Booth, and Ioannis D. Petsalakis
pp. 1206-1213
Gas-phase detection of the FCO2 radical by millimeter wave and high resolution
infrared spectroscopy assisted by ab initio calculations
Zdenek Zelinger, Pascal Dre'an, Adam Walters, Juan Ramon Avile`s Moreno, Marcel
Bogey, Holger Pernice, Stefan von Ahsen, Helge Willner, Ju"rgen Breidung, Walter
Thiel, and Hans Bu"rger
pp. 1214-1220
Infrared cavity ringdown spectroscopy of acid-water clusters: HCl-H2O, DCl-D2O,
and DCl-(D2O)2
Alex J. Huneycutt, Ross J. Stickland, Fredrik Hellberg, and Richard J. Saykally
pp. 1221-1229
Study of the benzeneˇN2 intermolecular potential-energy surface
Soohyun Lee, Joann Romascan, Peter M. Felker, Thomas Bondo Pedersen, Berta
Ferna'ndez, and Henrik Koch
pp. 1230-1241
Laser fluorescence excitation spectroscopy of the GeAr van der Waals complex
Chong Tao and Paul J. Dagdigian
pp. 1242-1252
Experimental studies of peptide bonds: Identification of the C
[7eq] conformation of the alanine dipeptide analog N-
acetyl-alanine N [[prime]] -methylamide from torsion-rotation interactions
R. J. Lavrich, D. F. Plusquellic, R. D. Suenram, G. T. Fraser, A. R. Hight
Walker, and M. J. Tubergen
pp. 1253-1265
The permanent electric dipole moments of the [B-tilde ] 2 [Sigma] + and [X-
tilde ] 2 [Sigma] + states of lanthanum imide, LaNH
Timothy C. Steimle, Robert R. Bousquet, Anthony J. Merer, and Scott J. Rixon
pp. 1266-1271
Binding energy, structure, and vibrational spectra of (HCl)2-6 and (HF)2-10
clusters by density functional theory
R. C. Guedes, P. C. do Couto, and B. J. Costa Cabral
pp. 1272-1281
Time-resolved photoelectron spectra as probe of excited state dynamics: A full
quantum study of the Na2F cluster
Marie-Catherine Heitz, Ge'rard Durand, Fernand Spiegelman, and Christoph Meier
pp. 1282-1291
Calculation of frequency-dependent polarizabilities using the approximate
coupled-cluster triples model CC3
Kasper Hald, Filip Pawlowski, Poul J?rgensen, and Christof Ha"ttig
pp. 1292-1300
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Influence of hydrodynamic interaction on the diffusion-controlled reaction
kinetics of molecules with highly anisotropic reactivity
A. I. Shushin
pp. 1301-1311
Isomerization and intermolecular solute-solvent interactions of ethyl
isocyanate: Ultrafast infrared vibrational echoes and linear vibrational
spectroscopy
Nancy E. Levinger, Paul H. Davis, Pradipta Kumar Behera, D. J. Myers,
Christopher Stromberg, and M. D. Fayer
pp. 1312-1326
Structure of an inhomogeneous fluid mixture: A new weighted density-functional
theory within a perturbative approach
Niharendu Choudhury and Swapan K. Ghosh
pp. 1327-1332
Ion-water interaction potentials in the semimicroscopic model
Vladimir L. Dorman and Peter C. Jordan
pp. 1333-1340
Density fluctuation of a van der Waals fluid in supercritical state
Keiko Nishikawa, Kouhei Kusano, Asako Ayusawa Arai, and Takeshi Morita
pp. 1341-1346
Ab initio simulation of the two-dimensional vibrational spectrum of
dicarbonylacetylacetonato rhodium(I)
Andrew M. Moran, Jens Dreyer, and Shaul Mukamel
pp. 1347-1355
Dielectric hole burning in the high frequency wing of supercooled glycerol
Kalyan Duvvuri and Ranko Richert
pp. 1356-1363
Photolysis of the OC [[centered ellipsis]] HONO complex in low temperature
matrices: Infrared detection and ab initio calculations of nitrosoformic acid,
HOC(O)NO
Zofia Mielke, Adriana Olbert-Majkut, and Konstantin G. Tokhadze
pp. 1364-1377
Electronic structure of para aminophenoxyl radical in water
G. N. R. Tripathi
pp. 1378-1391
Surfaces, Interfaces, and Materials
A general expression for the condensation coefficient based on transition state
theory and molecular dynamics simulation
Gyoko Nagayama and Takaharu Tsuruta
pp. 1392-1399
Melting of nanostructured Sn probed by in-situ x-ray diffraction
L. E. Depero, E. Bontempi, L. Sangaletti, and S. Pagliara
pp. 1400-1403
Interacting chain model for poly(ethylene glycol) from first principles-
stretching of a single molecule using the transfer matrix approach
L. Livadaru, R. R. Netz, and H. J. Kreuzer
pp. 1404-1416
Computer simulation of anisotropic diffusion in monolayer films in mica slit
pores
Zhen Su, John H. Cushman, and Joan E. Curry
pp. 1417-1422
Theoretical calculations of the electroabsorption spectra of
perylenetetracarboxylic dianhydride
Grzegorz Mazur, Piotr Petelenz, and Michal Slawik
pp. 1423-1432
Model for chemical effects in non-steady-state radiation enhanced diffusion of
Ti in MgO
M. Lu, C. Lupu, and J. W. Rabalais
pp. 1433-1439
Derivation of expressions for the spontaneous curvature, mean and Gaussian
bending constants of thermodynamically open surfactant monolayers and bilayers
Magnus Bergstro"m
pp. 1440-1452
Fluid phase transitions at chemically heterogeneous, nonplanar solid
substrates: Surface versus confinement effects
Sophie Sacquin, Martin Schoen, and Alain H. Fuchs
pp. 1453-1465
Inhomogeneous suspensions of rigid rods in flow
Jan K. G. Dhont and W. J. Briels
pp. 1466-1478
Surface-induced dissociations and reactions of acetonitrile monomer, dimer and
trimer ions
C. Mair, Z. Herman, J. Fedor, M. Lezius, and T. D. Ma"rk
pp. 1479-1486
Molecular dynamics study of cristobalite silica using a charge transfer three-
body potential: Phase transformation and structural disorder
Liping Huang and John Kieffer
pp. 1487-1498
High pressure reactivity of solid furan probed by infrared and Raman spectroscopy
Matteo Ceppatelli, Mario Santoro, Robert Bini, and Vincenzo Schettino
pp. 1499-1506
Polymers, Biopolymers, and Complex Systems
Interaction of a spherical particle with linear chains
J. Klos and T. Pakula
pp. 1507-1513
Quenching of an excitation moving on a flexible polymer
Pyeong Jun Park and Sangyoub Lee
pp. 1514-1520
Detailed atomistic Monte Carlo simulation of grafted polymer melts: II.
Orientational order and nuclear magnetic resonance spectra
Kostas Ch. Daoulas, Vlasis G. Mavrantzas, and Demetri J. Photinos
pp. 1521-1532
Efficient generation of low-energy folded states of a model protein
Heather L. Gordon, Wai Kei Kwan, Chunhang Gong, Stefan Larrass, and Stuart M.
Rothstein
pp. 1533-1540
Fluid demixing in colloid-polymer mixtures: Influence of polymer interactions
Matthias Schmidt, Alan R. Denton, and Joseph M. Brader
pp. 1541-1549
Photophysics of thiophene based polymers in solution: The role of nonradiative
decay processes
J. Seixas de Melo, H. D. Burrows, M. Svensson, M. R. Andersson, and A. P. Monkman
pp. 1550-1556
Generating strange magnetic and dielectric interactions: Classical molecules
and particle foams
James E. Martin, Robert A. Anderson, and Rodney L. Williamson
pp. 1557-1570
LETTERS TO THE EDITOR
Comments
Comment on "Classical polarizable force fields parametrized from ab initio
calculations" [J. Chem. Phys. 117, 1416 (2002)]
Riccardo Chelli and Piero Procacci
pp. 1571-1572
Errata
Erratum: "Transition strengths and potential curves for the valence transitions
in Br2 from a reanalysis of the ultraviolet-visible absorption at low
resolution" [J. Chem. Phys. 115, 10417 (2001)]
Joel Tellinghuisen
pp. 1573-1574