The Journal of Chemical Physics, 2004, V 121, N 24, December 22 .
COMMUNICATIONS
Solvation states of HCl in mixed ether:acid
crystals: A computational study
V. Buch, F. Mohamed, Mathias Krack,
J. Sadlej, J. P. Devlin, and M. Parrinello
pp. 12135-12138
Energy controlled insertion of polar
molecules in dense fluids
Gianni De Fabritiis, Rafael Delgado-Buscalioni,
and Peter V. Coveney
pp. 12139-12142
Vibrational relaxation of the H2O bending
mode in liquid water
Olaf F. A. Larsen and Sander Woutersen
pp. 12143-12145
ARTICLES
Theoretical Methods and Algorithms
Convergence of triples energy in CCSD(T)
and CC3 calculations with
correlation-consistent basis sets
Eduardo Fischli Laschuk and Paolo Roberto Livotto
pp. 12146-12150
Exchange-correlation potentials for
high-electron-density ions in the
Be isoelectronic series
Robert C. Morrison and Libero J. Bartolotti
pp. 12151-12157
Vibrational molecular quantum computing:
Basis set independence and theoretical
realization of the Deutsch–Jozsa algorithm
Carmen M. Tesch and Regina de Vivie-Riedle
pp. 12158-12168
The numerical stability of leaping
methods for stochastic simulation
of chemically reacting systems
Yang Cao, Linda R. Petzold,
Muruhan Rathinam, and Daniel T. Gillespie
pp. 12169-12178
A study of the adiabatic connection
for two-electron systems
Jacob Katriel, Sudip Roy, and
Michael Springborg
pp. 12179-12190
Time-dependent density functional
theory based on a noncollinear
formulation of the exchange-correlation
potential
Fan Wang and Tom Ziegler
pp. 12191-12196
Combined coupled-cluster and
many-body perturbation theories
So Hirata, Peng-Dong Fan,
Alexander A. Auer, Marcel Nooijen,
and Piotr Piecuch
pp. 12197-12207
Wavepacket propagation using
time-sliced semiclassical initial
value methods
Brett B. Wallace and
Jeffrey R. Reimers
pp. 12208-12216
One-electron versus electron–electron
interaction contributions to the spin–spin
coupling mechanism in nuclear magnetic
resonance spectroscopy: Analysis of
basic electronic effects
Jurgen Grafenstein and Dieter Cremer
pp. 12217-12232
Vibrational spectra from atomic
fluctuations in dynamics simulations.
I. Theory, limitations, and a sample application
Matthias Schmitz and Paul Tavan
pp. 12233-12246
Vibrational spectra from atomic fluctuations
in dynamics simulations. II. Solvent-induced
frequency fluctuations at femtosecond
time resolution
Matthias Schmitz and Paul Tavan
pp. 12247-12258
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
Homogeneous nucleation rates of 1-pentanol
Kristina Iland, Jan Wedekind, Judith Wolk,
Paul E. Wagner, and Reinhard Strey
pp. 12259-12264
Structural and electronic properties of
TaSin (n = 1–13) clusters: A relativistic
density functional investigation
Ping Guo, Zhao-Yu Ren, Fan Wang,
Jiang Bian, Ju-Guang Han, and
Guang-Hou Wang
pp. 12265-12275
Infrared spectrum of the I––D2 anion complex
D. A. Wild and E. J. Bieske
pp. 12276-12281
The effects of isotope substitution and
nuclear spin modifications on the spectra
of complexes of tetracene with hydrogen
molecules in ultracold 0.37 K He droplets
A. Lindinger, J. P. Toennies,
and A. F. Vilesov
pp. 12282-12292
Gas-phase diatomic trications of
Se, Te, and LaF3+
K. Franzreb, J. Hruak, M. E. Alikhani,
J. Lorinik, R. C. Sobers, Jr., and P. Williams
pp. 12293-12302
The permanent electric dipole moments
of iron monoxide, FeO
T. C. Steimle, Jamie Gengler, and Philip J. Hodges
pp. 12303-12307
Rotational spectrum, potential energy
surface, and bound states of the weakly
bound complex He–N2O
XiaoGeng Song, Yunjie Xu,
Pierre-Nicholas Roy, and Wolfgang Jager
pp. 12308-12314
Lowest-energy structures of
(C60)nX (X = Li+,Na+,K+,Cl–) and
(C60)nYCl (Y = Li,Na,K) clusters for n13
J. Hernandez-Rojas, J. Breton,
J. M. Gomez Llorente, and D. J. Wales
pp. 12315-12322
Simulation of x-ray absorption near
edge spectra of electronically excited
ruthenium tris-2,2-bipyridine
Luke Campbell and Shaul Mukamel
pp. 12323-12333
Towards benchmark second- correlation
energies for large atoms: Zn2+ revisited
J. R. Flores, R. Supski, K. Jankowski,
and P. Malinowski
pp. 12334-12344
Infrared spectrum and predissociation
dynamics of H2O+–Ar
O. Dopfer and V. Engel
pp. 12345-12352
Two-photon dissociation of the NO
dimer in the region 7.1–8.2 eV:
Excited states and photodissociation
pathways
V. Dribinski, A. B. Potter, I. Fedorov,
and H. Reisler
pp. 12353-12360
An ab initio calculation of the
anisotropic hyperfine coupling
constants in the low-lying vibronic
levels of the X 2 electronic state of CCCH
Milena Mladenovi, Miljenko Peri,
and Bernd Engels
pp. 12361-12370
Isomers of OCS2: IR absorption
spectra of OSCS and O(CS2) in solid Ar
Wen-Jui Lo, Hui-Fen Chen,
Po-Han Chou, and Yuan-Pern Lee
pp. 12371-12378
Vibronic spectroscopy of unsaturated
transition metal complexes:
CrC2H, CrCH3, and NiCH3
Dale J. Brugh, Ryan S. DaBell,
and Michael D. Morse
pp. 12379-12385
Intramolecular energy transfer
between oriented chromophores:
High-resolution infrared
spectroscopy of HCl trimer
Michal Farnik and David J. Nesbitt
pp. 12386-12395
Interpolated potential energy
surfaces and dynamics for atom
exchange between H and H, and D and H
Gloria E. Moyano, David Pearson,
and Michael A. Collins
pp. 12396-12401
Molecular interpretation of water
structuring and destructuring
effects: Hydration of alkanediols
Milind M. Deshmukh,
Nandhibatla V. Sastry, and
Shridhar R. Gadre
pp. 12402-12410
The permanent electric dipole
moments of WN and ReN and
nuclear quadrupole interaction in ReN
Timothy C. Steimle and Wilton L. Virgo
pp. 12411-12420
Interplanar torsion in the S1S0
electronic spectrum of jet
cooled 1-phenylimidazole
Evan G. Robertson,
Christopher D. Thompson,
and Richard J. S. Morrison
pp. 12421-12427
Condensed Phase Dynamics,
Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
Power law behavior in chemical reactions
J. R. Claycomb, D. Nawarathna,
V. Vajrala, and J. H. Miller, Jr.
pp. 12428-12430
Dynamics of water probed with
vibrational echo correlation spectroscopy
John B. Asbury, Tobias Steinel,
Kyungwon Kwak, S. A. Corcelli,
C. P. Lawrence, J. L. Skinner,
and M. D. Fayer
pp. 12431-12446
An application of coupled reference
interaction site model/molecular
dynamics to the conformational
analysis of the alanine dipeptide
Holly Freedman and Thanh N. Truong
pp. 12447-12456
Quasi-elastic neutron scattering
study of dimethyl-sulfoxide–water
mixtures: Probing molecular
mobility in a nonideal solution
H. N. Bordallo, K. W. Herwig,
B. M. Luther, and N. E. Levinger
pp. 12457-12464
Orientational motion of nitroxides
in molecular glasses: Dependence
on the chemical structure, on the
molecular size of the probe, and
on the type of the matrix
Evgeniya P. Kirilina, Igor A. Grigoriev,
and Sergei A. Dzuba
pp. 12465-12471
Investigation of structure of liquid 2,2,2
trifluoroethanol: Neutron diffraction,
molecular dynamics, and ab initio
quantum chemical study
Imre Bako, Tamas Radnai, and
Marie Claire Bellisent Funel
pp. 12472-12480
Taxonomy of nucleation and
growth processes in isotropic systems
Ranjit Bahadur and Richard B. McClurg
pp. 12481-12489
Role of nearest-neighbor drops in
the kinetics of homogeneous
nucleation in a supersaturated vapor
A. P. Grinin, I. A. Zhuvikina,
F. M. Kuni, and H. Reiss
pp. 12490-12498
Nucleation rates for the
condensation of monovalent metals
Ranjit Bahadur and
Richard B. McClurg
pp. 12499-12510
Surfaces, Interfaces, and Materials
Phases, periphases, and interphases
equilibrium by molecular modeling.
I. Mass equilibrium by the semianalytical
stochastic perturbations method and
application to a solution between (120)
gypsum faces
Laurent Pedesseau and Paul Jouanna
pp. 12511-12522
A density-functional theory investigation
of 3-nitro-1,2,4-triazole-5-one dimers and crystal
He-Ming Xiao, Xue-Hai Ju, Li-Na Xu,
and Guo-Yong Fang
pp. 12523-12531
Bubble nucleation in micellar solution:
A density functional study
Pankaj A. Apte and Isamu Kusaka
pp. 12532-12542
Computational study of hydrogen
binding by metal-organic framework-5
Tatsuhiko Sagara, James Klassen,
and Eric Ganz
pp. 12543-12547
A search for a strong physisorption
site for H2 in Li-doped porous carbons
O. Maresca, R. J.-M. Pellenq,
F. Marinelli, and J. Conard
pp. 12548-12558
Monte Carlo versus molecular
dynamics simulations in heterogeneous
systems: An application to the n-pentane
liquid-vapor interface
Florent Goujon, Patrice Malfreyt,
Jean-Marc Simon, Anne Boutin,
Bernard Rousseau, and Alain H. Fuchs
pp. 12559-12571
Two-dimensional hydration shells of
alkali metal ions at a hydrophobic surface
Sheng Meng, D. V. Chakarov,
B. Kasemo, and Shiwu Gao
pp. 12572-12576
Pure surface plasmon resonance
enhancement of the first hyperpolarizability
of gold core–silver shell nanoparticles
Jean-Pierre Abid, Jerome Nappa,
Hubert H. Girault, and Pierre-Francois Brevet
pp. 12577-12582
Water structure in nanopores of
agarose gel by Raman spectroscopy
Boena Ratajska-Gadomska and
Wojciech Gadomski
pp. 12583-12588
Mid-infrared second- susceptibility
of -quartz and its application to
visible-infrared surface sum-frequency
spectroscopy
Dennis K. Hore, Mathew Y. Hamamoto,
and Geraldine L. Richmond
pp. 12589-12594
Blue luminescence of Au nanoclusters
embedded in silica matrix
S. Dhara, Sharat Chandra, P. Magudapathy,
S. Kalavathi, B. K. Panigrahi, K. G. M. Nair,
V. S. Sastry, C. W. Hsu, C. T. Wu,
K. H. Chen, and L. C. Chen
pp. 12595-12599
Single electron emission from the
closed-tips of single-walled carbon
nanotubes
Gang Zhou, Wenhui Duan,
and Binglin Gu
pp. 12600-12605
Narrow plasmonic/photonic extinction
and scattering line shapes for one
and two dimensional silver
nanoparticle arrays
Shengli Zou and George C. Schatz
pp. 12606-12612
The electronic states of polyfluorene
copolymers with alternating
donor-acceptor units
Kim G. Jespersen, Wichard J. D. Beenken,
Yuri Zaushitsyn, Arkady Yartsev,
Mats Andersson, Tonu Pullerits,
and Villy Sundstrom
pp. 12613-12617
First-principles study of the rotational
transitions of H2 physisorbed
over benzene
Sebastien Hamel and Michel Cote
pp. 12618-12625
Surfactant free fabrication of polymeric
nanoparticles by combined liquid–liquid
phase separation and solvent/nonsolvent
mixing technology
J. Y. Xiong, X. Y. Liu, P. D. Sawant,
S. B. Chen, T. S. Chung, and
K. P. Pramoda
pp. 12626-12631
Polymer nanodroplets forming liquid
bridges in chemically structured slit
pores: A computer simulation
Jacqueline Yaneva, Andrey Milchev,
and Kurt Binder
pp. 12632-12639
Polymers, Biopolymers, and Complex Systems
The optimized Rouse–Zimm theory of
excluded volume effects on chain dynamics
Ji-Hyun Kim and Sangyoub Lee
pp. 12640-12649
Highly entangled polymer primitive
chain network simulations based
on dynamic tube dilation
Takatoshi Yaoita, Takeharu Isaki,
Yuichi Masubuchi, Hiroshi Watanabe,
Giovanni Ianniruberto, Francesco Greco,
and Giuseppe Marrucci
pp. 12650-12654
Measurement of density distributions
for colloidal -FeOOH rods in
suspensions exhibiting phase
separation: The role of long-range
forces in smectic ing
Hideatsu Maeda and Yoshiko Maeda
pp. 12655-12665
Absence of charge inversion
on rodlike polyelectrolytes with
excess divalent counterions
Qi Wen and Jay X. Tang
pp. 12666-12670
Protein phase diagrams:
The physics behind their elliptic shape
Harald Lesch, Christoph Hecht,
and Josef Friedrich
pp. 12671-12675
Impact of cholesterol on voids
in phospholipid membranes
Emma Falck, Michael Patra,
Mikko Karttunen, Marja T. Hyvonen,
and Ilpo Vattulainen
pp. 12676-12689
Memory effect in the chain-collapse
process in a dilute polymer solution
Yasuyuki Maki, Naoki Sasaki,
and Mitsuo Nakata
pp. 12690-12695
Path-integral Monte Carlo simulations
for electronic dynamics on molecular
chains. I. Sequential hopping and
super exchange
Lothar Muhlbacher, Joachim Ankerhold,
and Charlotte Escher
pp. 12696-12707
Analysis of the conformational
dependence of mass-metric tensor
determinants in serial polymers
with constraints
Alexandru Patriciu, Gregory S. Chirikjian,
and Rohit V. Pappu
pp. 12708-12720
Concentration fluctuations in
polymer gel investigated by neutron
scattering: Static inhomogeneity
in swollen gel
Satoshi Koizumi, Michael Monkenbusch,
Dieter Richter, Dietmar Schwahn,
and Bela Farago
pp. 12721-12731
Coupled ion and network dynamics
in polymer electrolytes: Monte
Carlo study of a lattice model
O. Durr, W. Dieterich, and A. Nitzan
pp. 12732-12739
An accurate density functional theory
for the vapor-liquid interface of
associating chain molecules based
on the statistical associating fluid
theory for potentials of variable range
Guy J. Gloor, George Jackson,
Felipe J. Blas, Elvira Martin del Rio,
and Enrique de Miguel
pp. 12740-12759
Foldamer simulations: Novel
computational methods and
applications to poly-phenylacetylene oligomers
Sidney P. Elmer and Vijay S. Pande
pp. 12760-12771
LETTERS TO THE EDITOR
Errata
Erratum: "Time-dependent density
functional methods for excited
state properties" [J. Chem. Phys. 117, 7433 (2002)]
Filipp Furche and Reinhart Ahlrichs
pp. 12772-12773