The Journal of Chemical Physics, 2004, V 120, N 1, January 1.
COMMUNICATIONS
TE Normal modes and frequencies from covariances in molecular
dynamics or Monte Carlo simulations
AU Alejandro Strachan
PP 1-4
TE Transition from atomic to molecular adsorption of oxygen on
tungsten monomer anion
AU Davor Stolcic, Young Dok Kim, and Gerd Gantefoer
PP 5-7
ARTICLES
Theoretical Methods and Algorithms
TE Dynamical multiple-time stepping methods for overcoming
resonance instabilities
AU Siu A.Chin
PP 8-13
TE A diffusion quantum Monte Carlo study of geometries and harmonic
frequencies of molecules
AU Shih-I Lu
PP 14-17
TE Density functional theory with alternative spin densities:
Application to magnetic systems with localized spins
AU Angel J.Perez-Jimenez, Jose M.Perez-Jorda, and Francesc Illas
PP 18-25
TE Long-time and unitary properties of semiclassical initial value
representations
AU C.Harabati, J.M.Rost, and F.Grossmann
PP 26-30
TE Improved convergence in block copolymer self-consistent field
theory by Anderson mixing
AU R.B.Thompson, K.O.Rasmussen, and T.Lookman
PP 31-34
TE Fluid-like behavior of a one-dimensional granular gas
AU Fabio Cecconi, Fabiana Diotallevi,
Umberto Marini Bettolo Marconi, and Andrea Puglisi
PP 35-42
TE The well-tempered auxiliary-field Monte Carlo
AU Shlomit Jacobi and Roi Baer
PP 43-50
TE Exact effective Hamiltonian theory. II. Polynomial expansion of
matrix functions and entangled unitary exponential operators
AU David Siminovitch, Thomas Untidt, and Niels Chr.Nielsen
PP 51-66
TE Fock space multireference coupled cluster calculations based on
an underlying bivariational self-consistent field on Auger and
shape resonances
AU Y.Sajeev, Manoj K.Mishra, Nayana Vaval, and Sourav Pal
PP 67-72
TE Towards an accurate representation of electrostatics in
classical force fields: Efficient implementation of multipolar
interactions in biomolecular simulations
AU Celeste Sagui, Lee G.Pedersen, and Thomas A.Darden
PP 73-87
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Radiative transition probabilities, lifetimes and dipole moments
for the vibrational levels of the X ^{1}Sigma^{+} ground state
of ^{39}K^{85}Rb
AU Warren T.Zemke and William C.Stwalley
PP 88-92
TE Theoretical study of the He-HF^{+} complex. I. The two
asymptotically degenerate ground state potential energy surfaces
AU Victor F.Lotrich, Paul E.S.Wormer, and Ad van der Avoird
PP 93-102
TE Theoretical study of the He-HF^{+} complex. II. Rovibronic
states from coupled diabatic potential energy surfaces
AU G.Dhont, W.B.Zeimen, G.C.Groenenboom, and A.van der Avoird
PP 103-116
TE Imaging the pair-correlated excitation function: The
F+CH_{4}-->HF(v')+CH_{3}(nu=0) reaction
AU Weicheng Shiu, Jim J.Lin, Kopin Liu, Malcom Wu, and
David H.Parker
PP 117-122
TE Dissociation of multiply ionized isocyanic acid through electron
impact
AU Pengqian Wang, C.R.Vidal, Janna Geith, Thomas M.Klapoetke, and
Werner Fus
PP 123-128
TE Low temperature pressure broadening of NH_{3} by D_{2}
AU Daniel R.Willey, Robert E.Timlin, Jr., Charles D.Ruggiero, and
Ibrahim A.Sulai
PP 129-132
TE The dynamics of conformational isomerization in flexible
biomolecules. I. Hole-filling spectroscopy of N-acetyl
tryptophan methyl amide and N-acetyl tryptophan amide
AU Brian C.Dian, Asier Longarte, Paul R.Winter, and Timothy S.Zwier
PP 133-147
TE The dynamics of conformational isomerization in flexible
biomolecules. II. Simulating isomerizations in a supersonic free
jet with master equation dynamics
AU David A.Evans, David J.Wales, Brian C.Dian, and Timothy S.Zwier
PP 148-157
TE Combined electronic and nuclear dynamics in a simple model
system. II. Spectroscopic transitions
AU M.Erdmann and V.Engel
PP 158-164
TE Molecular dynamic simulations of atom-cluster collision processes
AU Ismo Napari, Hanna Vehkamaeki, and Kari Laasonen
PP 165-169
TE Many-body interaction in glycine-(water)_{3} complex using
density functional theory method
AU Ajay Chaudhari, Prabhat K.Sahu, and Shyi-Long Lee
PP 170-174
TE Equation-of-motion spin-flip coupled-cluster model with single
and double substitutions: Theory and application to
cyclobutadiene
AU Sergey V.Levchenko and Anna I.Krylov
PP 175-185
TE On-the-fly ab initio trajectory calculations of the dynamics of
Cl atom reactions with methane, ethane and methanol
AU Svemir Rudic, Craig Murray, Jeremy N.Harvey, and
Andrew J.Orr-Ewing
PP 186-198
TE Proton transfer dynamics of the reaction
H_{3}O^{+}(NH_{3},H_{2}O)NH_{4}^{+} studied using the crossed
molecular beam technique
AU Yue Li and James M.Farrar
PP 199-205
TE Analysis of hot D_{2}O emission using spectroscopically
determined potentials
AU Sergei V.Shirin, Nikolai F.Zobov, Oleg L.Polyansky,
Jonathan Tennyson, Treana Parekunnel, and Peter F.Bernath
PP 206-210
TE Electron attachment to PSCl_{3}
AU W.B.Knighton, Thomas M.Miller, E.P.Grimsrud, and A.A.Viggiano
PP 211-216
TE Experimental and theoretical study of line mixing in NH_{3}
spectra. II. Effect of the perturber in infrared parallel bands
AU S.Hadded, F.Thibault, P.-M.Flaud, H.Aroui, and J.M.Hartmann
PP 217-223
TE Quantitative spectroscopic and theoretical study of the optical
absorption spectra of H_{2}O, HOD, and D_{2}O in the 125-145 nm
region
AU Bing-Ming Cheng, Chao-Yu Chung, Mohammed Bahou, Yuan-Pern Lee,
L.C.Lee, Rob van Harrevelt, and Marc C.van Hemert
PP 224-229
TE Degradation of inter-atomic bonds during structural phase change
in intermediate Ni-clusters (Ni_{39}-Ni_{49})
AU Antonis N.Andriotis and Madhu Menon
PP 230-234
TE Impurity-stimulated heterogeneous nucleation of supercooled
H_{2} clusters
AU Eldon Knuth, Sven Schaper, and J.Peter Toennies
PP 235-245
TE Accurate ab initio pair potentials between helium and the
heavier group 2 elements
AU Christopher C.Lovallo and Mariusz Klobukowski
PP 246-252
TE Accurate double many-body expansion potential energy surface for
triplet H_{3}^{+}. II. The upper adiabatic sheet (2 ^{3}A')
AU Luis P.Viegas, Mihail Cernei, Alexander Alijah, and
Antonio J.C.Varandas
PP 253-259
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Two-dimensional Raman and infrared vibrational spectroscopy for
a harmonic oscillator system nonlinearly coupled with a colored
noise bath
AU Tsuyoshi Kato and Yoshitaka Tanimura
PP 260-271
TE Kinetics of phase transformation on a Bethe lattice
AU Gersh O.Berim and Eli Ruckenstein
PP 272-281
TE Binary homogeneous nucleation in water-succinic acid and
water-glutaric acid systems
AU Anca I.Gaman, Markku Kulmala, Hanna Vehkamaeki, Ismo Napari,
Mihaela Mircea, Maria C.Facchini, and Ari Laaksonen
PP 282-291
TE Vibrational coherence of I_{2} in solid Kr
AU M.Karavitis and V.A.Apkarian
PP 292-299
TE Towards an assessment of the accuracy of density functional
theory for first principles simulations of water
AU Jeffrey C.Grossman, Eric Schwegler, Erik W.Draeger,
Francois Gygi, and Giulia Galli
PP 300-311
TE Ab initio centroid path integral molecular dynamics: Application
to vibrational dynamics of diatomic molecular systems
AU Yasuhito Ohta, Koji Ohta, and Kenichi Kinugawa
PP 312-320
Surfaces, Interfaces, and Materials
TE Theoretical analysis of the relation between H_{2} dissociation
and reflection on Pd surfaces
AU C.Diaz, F.Martin, H.F.Busnengo, and A.Salin
PP 321-328
TE Reverse Monte Carlo simulations, Raman scattering, and thermal
studies of an amorphous Ge_{30}Se_{70} alloy produced by
mechanical alloying
AU K.D.Machado, J.C.de Lima, C.E.M.Campos, T.A.Grandi, and
P.S.Pizani
PP 329-336
TE Electronic interactions in a branched chromophore investigated
by nonlinear optical and time-resolved spectroscopy
AU Sridhar Arun Lahankar, Richard West, Oleg Varnavski,
Xingbin Xie, T.Goodson III, Ludmila Sukhomlinova, and
Robert Twieg
PP 337-344
TE The size of neutral free clusters as manifested in the relative
bulk-to-surface intensity in core level photoelectron
spectroscopy
AU M.Tchaplyguine, R.R.Marinho, M.Gisselbrecht, J.Schulz,
N.Martensson, S.L.Sorensen, A.Naves de Brito, R.Feifel,
G.Oehrwall, M.Lundwall, S.Svensson, and O.Bjoerneholm
PP 345-356
TE Electromagnetic fields around silver nanoparticles and dimers
AU Encai Hao and George C.Schatz
PP 357-366
TE Boundary effects of molecular diffusion in nanoporous materials:
A pulsed field gradient nuclear magnetic resonance study
AU Oliver Geier, Randall Q.Snurr, Frank Stallmach, and Joerg Kaerger
PP 367-373
TE Static light scattering from microgel particles: Model of
variable dielectric permittivity
AU A.Fernandez-Nieves, F.J.de las Nieves, and A.Fernandez-Barbero
PP 374-378
TE Improved thermal stability of Langmuir-Blodgett films through an
intermolecular hydrogen bond and metal complex
AU Xuezhong Du and Yingqiu Liang
PP 379-383
TE Structure and diffusion in amorphous aluminum silicate: A
molecular dynamics computer simulation
AU Anke Winkler, Juergen Horbach, Walter Kob, and Kurt Binder
PP 384-393
Polymers, Biopolymers, and Complex Systems
TE Studies of translational diffusion in the smectic A phase of a
Gay-Berne mesogen using molecular dynamics computer simulation
AU Martin A.Bates and Geoffrey R.Luckhurst
PP 394-403
TE Precipitation of oppositely charged polyelectrolytes in salt
solutions
AU Alexander Kudlay and Monica Olvera de la Cruz
PP 404-412
TE Surface forces in polymer fluids: A comparison between
simulations and density functional theory
AU Jan Forsman, Andrei Broukhno, Bo Joensson, and Torbjoern Akesson
PP 413-416
TE Generalized-ensemble simulations of the human parathyroid
hormone fragment PTH(1-34)
AU Ulrich H.E.Hansmann
PP 417-422
TE Phenylene ring dynamics in bisphenol-A-polysulfone by neutron
scattering
AU S.Arrese-Igor, A.Arbe, A.Alegria, J.Colmenero, and B.Frick
PP 423-436
TE Molecular dynamics study of the thermal and the density effects
on the local and the large-scale motion of polymer melts:
Scaling properties and dielectric relaxation
AU A.Barbieri, E.Campani, S.Capaccioli, and D.Leporini
PP 437-453
TE ^{1}H multiple-quantum nuclear magnetic resonance investigations
of molecular order in polymer networks. II. Intensity decay and
restricted slow dynamics
AU Kay Saalwaechter
PP 454-464
TE Spatial regimes in the dynamics of polyolefins: Self-motion
AU Arun Neelakantan and Janna K.Maranas
PP 465-474
TE Microscopic theory of orientational order, structure and
thermodynamics in strained polymer liquids and networks
AU Folusho T.Oyerokun and Kenneth S.Schweizer
PP 475-485
TE Configurational bias Monte Carlo simulation of phase segregation
in block copolymer networks
AU Kent I.Palmer and Christian M.Lastoskie
PP 486-495
TE Voronoi space division of a polymer: Topological effects, free
volume, and surface end segregation
AU Nakako Tokita, Megumi Hirabayashi, Chiaki Azuma, and
Tomonari Dotera
PP 496-505
TE Evaluating the accuracy of a density functional theory of
polymer solutions with additive hard sphere diameters
AU Jan Forsman and Clifford E.Woodward
PP 506-510