The Journal of Chemical Physics, 2003, V 119, N 24, December 22.
Relationship between long-range charge-transfer excitation
energy error and integer discontinuity in Kohn–Sham theory
David J. Tozer
pp. 12697-12699
Formation and photodepletion of cluster ion–messenger atom
complexes in a cold ion trap: Infrared spectroscopy of VO+, VO, and VO
Mathias Brummer, Cristina Kaposta, Gabriele Santambrogio,
and Knut R. Asmis
pp. 12700-12703
An interaction energy decomposition approach for the supermolecule
density functional theory calculations
Slawomir M. Cybulski and Christopher E. Seversen
pp. 12704-12707
A super-linear minimization scheme for the nudged elastic band method
Jhih-Wei Chu, Bernhardt L. Trout, and Bernard R. Brooks
pp. 12708-12717
Equilibration of long chain polymer melts in computer simulations
Rolf Auhl, Ralf Everaers, Gary S. Grest, Kurt Kremer, and
Steven J. Plimpton
pp. 12718-12728
Fast, scalable master equation solution algorithms. III. Direct time
propagation accelerated by a diffusion approximation
preconditioned iterative solver
Terry J. Frankcombe and Sean C. Smith
pp. 12729-12740
Fast, scalable master equation solution algorithms. IV.
Lanczos iteration with diffusion approximation preconditioned
iterative inversion
Terry J. Frankcombe and Sean C. Smith
pp. 12741-12748
Transition path sampling with a one-point boundary scheme
L. Y. Chen and Patrick L. Nash
pp. 12749-12752
Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr
Florian Weigend, Filipp Furche, and Reinhart Ahlrichs
pp. 12753-12762
The effect of grid quality and weight derivatives in density functional
calculations of harmonic vibrational frequencies
Massimo Malagoli and Jon Baker
pp. 12763-12768
Grand canonical molecular dynamics
Sharada Boinepalli and Phil Attard
pp. 12769-12775
Nonadiabatic reaction rates for dissipative quantum-classical systems
Alessandro Sergi and Raymond Kapral
pp. 12776-12783
Stiffness in stochastic chemically reacting systems:
The implicit tau-leaping method
Muruhan Rathinam, Linda R. Petzold, Yang Cao,
and Daniel T. Gillespie
pp. 12784-12794
Absorption, resonance, the preresonance Raman study of the
1,3-dicyanomethylene croconate dianion using complete
active space self-consistent field
and density functional theory methods
M. Makowski and M. T. Pawlikowski
pp. 12795-12804
Influence of electronic transitions on the collision-induced
multifragmentation dynamics of Na cluster ions
Muriel Sizun, Francois Aguillon, and Victor Sidis
pp. 12805-12818
The kinetic energy dependence of association reactions. A new
thermokinetic method for large systems
Hideya Koizumi and P. B. Armentrout
pp. 12819-12829
Characterization of the three lowest-lying singlet electronic states of AlOH
Se Li, Kurt W. Sattelmeyer, Yukio Yamaguchi, and Henry F. Schaefer III
pp. 12830-12841
Propyne and allene photolysis at 193.3 nm and at 121.6 nm
Rafay H. Qadiri, Emma J. Feltham, N. Hendrik Nahler, Rodrigo Perez Garcia,
and Michael N. R. Ashfold
pp. 12842-12851
Rational classification of a series of aromatic donor–acceptor systems
within the twisting intramolecular charge transfer model, a time-dependent
density-functional theory investigation
Christine Jodicke Jamorski and Hans-Peter Luthi
pp. 12852-12865
Theoretical study of the electronic states of niobium trimer (
Nb3) and its anion (Nb)
D. Majumdar and K. Balasubramanian
pp. 12866-12877
Theoretical calculation of vibronic levels of C2H and C2D to 10 000 cm–1
Riccardo Tarroni and Stuart Carter
pp. 12878-12889
Dipole-bound negative ions: Collisional destruction and
blackbody-radiation-induced photodetachment
L. Suess, Y. Liu, R. Parthasarathy, and F. B. Dunning
pp. 12890-12894
A rigorous test of the statistical model for atom–diatom insertion reactions
Edward J. Rackham, Tomas Gonzalez-Lezana, and David E. Manolopoulos
pp. 12895-12907
The effect of conformation on the ionization energetics of n-butylbenzene.
I. A threshold ionization study
Xin Tong, Mark S. Ford, Caroline E. H. Dessent, and Klaus Muller-Dethlefs
pp. 12908-12913
The effect of conformation on the ionization energetics of n-butylbenzene.
II. A zero electron kinetic energy photoelectron spectroscopy study with
partial rotational resolution
Mark S. Ford, Xin Tong, Caroline E. H. Dessent, and Klaus Muller-Dethlefs
pp. 12914-12920
Time-dependent quantum wave packet calculation for nonadiabatic
F(2P3/2,2P1/2) + H2 reaction
Yan Zhang, Ting-Xian Xie, Ke-Li Han, and John Z. H. Zhang
pp. 12921-12925
Stark maps and Rydberg transitions in the presence of an electric field for
Li, Na, and K. A quantum defect orbital approach
J. M. Menendez, I. Martin, and A. M. Velasco
pp. 12926-12930
Ab initio potential energy and dipole moment surfaces, infrared spectra,
and vibrational predissociation dynamics of the 35Cl–H2/D2 complexes
A. A. Buchachenko, T. A. Grinev, J. Klos, E. J. Bieske, M. M. Szczesniak,
and G. Chalasinski
pp. 12931-12945
Isomerization of the interstellar molecule silicon cyanide to silicon
isocyanide through two transition states
Nancy A. Richardson, Yukio Yamaguchi, and Henry F. Schaefer III
pp. 12946-12955
Computational and experimental investigation of intermolecular
states and forces in the benzene–helium van der Waals complex
Soohyun Lee, James S. Chung, Peter M. Felker, Javier Lopez Cacheiro,
Berta Fernandez, Thomas Bondo Pedersen, and Henrik Koch
pp. 12956-12964
The permanent electric dipole moments and magnetic hyperfine
interactions of ruthenium mononitride, RuN
Timothy C. Steimle and Wilton Virgo
pp. 12965-12972
Numerical simulation of transmission coefficient using c-number
Langevin equation
Debashis Barik, Bidhan Chandra Bag, and Deb Shankar Ray
pp. 12973-12980
Hydrogen bond breaking probed with multidimensional stimulated
vibrational echo correlation spectroscopy
John B. Asbury, Tobias Steinel, C. Stromberg, K. J. Gaffney, I. R. Piletic,
and M. D. Fayer
pp. 12981-12997
A discrete solvent reaction field model for calculating frequency-dependent
hyperpolarizabilities of molecules in solution
Lasse Jensen, Piet Th. van Duijnen, and Jaap G. Snijders
pp. 12998-13006
Paramagnetic susceptibility simulations from crystal field effects on
Nd3+ in AgNd(WO4)2
C. Colon, A. Alonso-Medina, J. Montero, F. Fernandez, and C. Cascales
pp. 13007-13011
Liquid state theories for the structure of water
Govardhan Reddy, C. P. Lawrence, J. L. Skinner, and Arun Yethiraj
pp. 13012-13016
Orientational dynamics of the ionic organic liquid 1-ethyl-3-methylimidazolium
nitrate
Hu Cang, Jie Li, and M. D. Fayer
pp. 13017-13023
Long-range of dipolar fluids
Konstantin I. Morozov
pp. 13024-13032
Elastic incoherent neutron scattering from homologous
disaccharides/H2O mixtures
S. Magazu, F. Migliardo, and C. Mondelli
pp. 13033-13038
Propagation of a planar flame front studied by molecular dynamics
Jesper Schmidt Hansen, Soren Toxvaerd, and Eigil L. Pr?stgaard
pp. 13039-13045
Competing interactions of noble metals and fullerenes with
the Si(111)7?7 surface
James N. O'Shea, Mick A. Phillips, Michael D. R. Taylor, Peter H. Beton,
Philip Moriarty, Mito Kanai, T. John S. Dennis, Vin R. Dhanak, Sunil Patel,
and Nigel Poolton
pp. 13046-13052
The heterogeneity of the hydroxyl groups in chabazite
Velitchka V. Mihaleva, Rutger A. van Santen, and A. P. J. Jansen
pp. 13053-13060
Experimental and theoretical studies of the optical and electronic
properties of a zinc complex encapsulated in the nanocavities
Lei Z. Zhang and Peng Cheng
pp. 13061-13067
Surfactant adsorption density calculation from Fourier transform
infrared external reflection spectroscopy (FTIR/ERS)
Keqing Fa and Jan D. Miller
pp. 13068-13076
Reactivity of restatoms and adatoms in Cl adsorption at a
Si(111)-7?7 surface
K. Shudo, H. Washio, and M. Tanaka
pp. 13077-13082
Experiments and simulations of Ar scattering from an ed
1-decanethiol–Au(111) monolayer
K. D. Gibson, N. Isa, and S. J. Sibener
pp. 13083-13095
Adsorption processes and structure of water molecules on Pt(110)
electrodes in perchloric solutions
Wanquan Zheng and Abderrahmane Tadjeddine
pp. 13096-13099
Enhancements of third- nonlinear optical response in the triplet
excited state of finite open single-walled carbon nanotubes
W.-D. Cheng, D.-S. Wu, H. Zhang, X.-D. Li,
Y.-Z. Lan, D.-G. Chen, and H.-X. Wang
pp. 13100-13105
Boundary slip as a result of a prewetting transition
Denis Andrienko, Burkhard Dunweg, and Olga I. Vinogradova
pp. 13106-13112
Semiflexible polymer solutions. I. Phase behavior and single-chain statistics
Andrew J. Spakowitz and Zhen-Gang Wang
pp. 13113-13128
Thermal effects on viscoelastic properties of silicate glass melts
Ph. Tordjeman, J. M. Felio, and L. Gazagnes
pp. 13129-13134
Long-time tails in the dynamics of Rouse polymers
J. Tothova, V. Lisy, and A. V. Zatovsky
pp. 13135-13137
Thermal fluctuations in a lamellar phase of a binary amphiphile–solvent mixture:
A molecular-dynamics study
C. Loison, M. Mareschal, K. Kremer, and F. Schmid
pp. 13138-13148
Efficient generation of low-energy folded states of a model protein.
II. Automated histogram filtering
Stefan A. Larrass, Laurel M. Pegram, Heather L. Gordon, and Stuart M. Rothstein
pp. 13149-13158
Ab initio study of the electronic structures and conduction properties of
some donor-acceptor polymers and their copolymers
A. K. Bakhshi and Parul Bhargava
pp. 13159-13169
Biaxial disclinated states in nematic elastomers
Eliot Fried, Vladimir Korchagin, and Russell E. Todres
pp. 13170-13179