The Journal of Chemical Physics, 2003, V 119, N 6, August 8.
COMMUNICATIONS
TE Long-range charge-transfer excited states in time-dependent
density functional theory require non-local exchange
AU Andreas Dreuw, Jennifer L.Weisman, and Martin Head-Gordon
PP 2943-2946
TE IR induced cis<-->trans isomerization of 2-naphthol: Catalytic
role of hydrogen-bond in the photoinduced isomerization
AU Takayuki Ebata, Kyouko Kouyama, and Naohiko Mikami
PP 2947-2950
ARTICLES
Theoretical Methods and Algorithms
TE Method of moments of coupled-cluster equations: The
quasivariational and quadratic approximations
AU Ian S.O.Pimienta, Karol Kowalski, and Piotr Piecuch
PP 2951-2962
TE The generalized active space concept for the relativistic
treatment of electron correlation. II. Large-scale configuration
interaction implementation based on relativistic 2- and
4-spinors and its application
AU Timo Fleig, Jeppe Olsen, and Lucas Visscher
PP 2963-2971
TE A real-space model of nondynamical correlation
AU Axel D.Becke
PP 2972-2977
TE Density-functional theory calculations with correct long-range
potentials
AU Qin Wu, Paul W.Ayers, and Weitao Yang
PP 2978-2990
TE Analytic first derivatives for general coupled-cluster and
configuration interaction models
AU Mihaly Kallay, Juergen Gauss, and Peter G.Szalay
PP 2991-3004
TE The role of the basis set: Assessing density functional theory
AU A.Daniel Boese, Jan M.L.Martin, and Nicholas C.Handy
PP 3005-3014
TE The exchange-correlation potential in Kohn-Sham nuclear magnetic
resonance shielding calculations
AU Thomas W.Keal and David J.Tozer
PP 3015-3024
TE Modeling induced polarization with classical Drude oscillators:
Theory and molecular dynamics simulation algorithm
AU Guillaume Lamoureux and Benoit Roux
PP 3025-3039
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Direct dynamics study of energy transfer and collision-induced
dissociation: Effects of impact energy, geometry, and reactant
vibrational mode in H_{2}CO^{+}-Ne collisions
AU Jianbo Liu, Kihyung Song, William L.Hase, and Scott L.Anderson
PP 3040-3050
TE Charge transfer effects in molecule-negative ion complexes
induced by core ionization
AU A.I.Streltsov, N.V.Dobrodey, and L.S.Cederbaum
PP 3051-3062
TE Implementation of a fast analytic ground state potential energy
surface for the N(^{2}D)+H_{2} reaction
AU Tak-San Ho, Herschel Rabitz, F.Javier Aoiz, Luis Ban~ares,
Saulo A.Vazquez, and Lawrence B.Harding
PP 3063-3070
TE Anion clusters of anthracene, An_{n}^{-} (n=1-16)
AU Jae Kyu Song, Nam Ki Lee, Jeong Hyun Kim, Sang Yun Han, and
Seong Keun Kim
PP 3071-3077
TE Time averaging the semiclassical initial value representation
for the calculation of vibrational energy levels. II.
Application to H_{2}CO, NH_{3}, CH_{4}, CH_{2}D_{2}
AU Alexey L.Kaledin and William H.Miller
PP 3078-3084
TE The role of phase in molecular Rydberg wave packet dynamics
AU R.A.L.Smith, V.G.Stavros, J.R.R.Verlet, H.H.Fielding,
D.Townsend, and T.P.Softley
PP 3085-3091
TE The vibrational spectrum of cyclic ozone
AU Ruediger Siebert and Reinhard Schinke
PP 3092-3097
TE A variational study of nuclear dynamics and structural
flexibility of the CH_{2}OH radical
AU Aleksandr V.Marenich and James E.Boggs
PP 3098-3105
TE Benchmark theoretical study of the ionization threshold of
benzene and oligoacenes
AU M.S.Deleuze, L.Claes, E.S.Kryachko, and J.-P.Francois
PP 3106-3119
TE Ab initio study of nonhomogeneous broadening of the zero-field
splitting of triplet guest molecules in diluted glasses
AU Oleksandr Loboda, Boris Minaev, Olav Vahtras, Kenneth Ruud, and
Hans Agren
PP 3120-3129
TE Bound state properties and astrophysical applications of
negatively charged hydrogen ions
AU Alexei M.Frolov and Vedene H.Smith, Jr.
PP 3130-3137
TE Homogeneous nucleation rates for D_{2}O in a supersonic Laval
nozzle
AU Amjad Khan, Christopher H.Heath, Uta M.Dieregsweiler,
Barbara E.Wyslouzil, and Reinhard Strey
PP 3138-3147
TE Double-valued potential energy surface for H_{2}O derived from
accurate ab initio data and including long-range interactions
AU Joa~o Branda~o and Carolina M.A.Rio
PP 3148-3159
TE Extreme ultraviolet laser excitation of isotopic molecular
nitrogen: The dipole-allowed spectrum of ^{15}N_{2} and
^{14}N^{15}N
AU J.P.Sprengers, W.Ubachs, K.G.H.Baldwin, B.R.Lewis, and
W.-Ue L.Tchang-Brillet
PP 3160-3173
TE Velocity redistribution of excited atoms by radiative excitation
transfer. I. Experimental demonstration by photodissociation of
Na_{2} and field-free imaging
AU O.Kaufmann, A.Ekers, K.Bergmann, N.Bezuglov, K.Miculis,
M.Auzinsh, and W.Meyer
PP 3174-3186
TE Accurate analytic He-H_{2} potential energy surface from a
greatly expanded set of ab initio energies
AU Arnold I.Boothroyd, Peter G.Martin, and Michael R.Peterson
PP 3187-3207
TE Theoretical investigation of weak hydrogen bonds to sulfur
AU F.Wennmohs, V.Staemmler, and M.Schindler
PP 3208-3218
TE High resolution absorption spectrum of jet-cooled OCS between 64
000 and 91 000 cm^{-1}
AU Claudina Cossart-Magos, Martin Jungen, Rong Xu, and
Francoise Launay
PP 3219-3233
TE Rotational and hyperfine analysis of the near infrared
^{3}Phi_{4}-X ^{3}Phi_{4} transitions of CoCl and CoI
AU Ally L.Wong, W.S.Tam, and A.S-C.Cheung
PP 3234-3239
TE Modelling the bacterial photosynthetic reaction center. V.
Assignment of the electronic transition observed at 2200 cm^{-1}
in the special-pair radical-cation as a second-highest occupied
molecular orbital to highest occupied molecular orbital
transition
AU Jeffrey R.Reimers, Warwick A.Shapley, and Noel S.Hush
PP 3240-3248
TE Modelling the bacterial photosynthetic reaction center. VI. Use
of density-functional theory to determine the nature of the
vibronic coupling between the four lowest-energy electronic
states of the special-pair radical cation
AU Jeffrey R.Reimers, Warwick A.Shapley, Alistair P.Rendell, and
Noel S.Hush
PP 3249-3261
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Modeling the bacterial photosynthetic reaction center. VII. Full
simulation of the intervalence hole-transfer absorption spectrum
of the special-pair radical cation
AU Jeffrey R.Reimers and Noel S.Hush
PP 3262-3277
TE Simulation and theory of vibrational phase relaxation in the
critical and supercritical nitrogen: Origin of observed anomalies
AU Swapan Roychowdhury and Biman Bagchi
PP 3278-3290
TE Microscopic fluctuations and pattern formation in a
supercritical oscillatory chemical system
AU Harold M.Hastings, Richard J.Field, and Sabrina G.Sobel
PP 3291-3296
TE Chemical-shift gamma-encoding nuclear magnetic resonance for
uniaxially oriented matter under sample spinning
AU Yusuke Nishiyama, Atsushi Kubo, and Takehiko Terao
PP 3297-3308
TE Critical-point and coexistence curve properties of a symmetric
mixture of nonadditive hard spheres: A finite size scaling study
AU W.T.Gozdz
PP 3309-3315
TE Fast time-resolved spectroscopy in shock compressed matter
AU N.C.Holmes and R.Chau
PP 3316-3319
TE A multimode vibronic treatment of absorption, resonance Raman,
and hyper-Rayleigh scattering of excitonically coupled molecular
dimers
AU Anne Myers Kelley
PP 3320-3331
TE Defect hydrogen vibrations in various phases deuterium ice
AU J.C.Li, Y.Wang, S.L.Dong, P.Zhang, and A.I.Kolesnikov
PP 3332-3335
TE Microcanonical thermodynamic properties of helium nanodroplets
AU Kevin K.Lehmann
PP 3336-3342
TE Molecular dynamics simulation of anomalous self-diffusion for
single-file fluids
AU K.K.Mon and J.K.Percus
PP 3343-3346
TE Neutron diffraction studies on aqueous solutions of glucose
AU P.E.Mason, G.W.Neilson, A.C.Barnes, J.E.Enderby, J.W.Brady, and
M.-L.Saboungi
PP 3347-3353
Surfaces, Interfaces, and Materials
TE The effect of the order of autocatalysis for reaction fronts in
vertical slabs
AU Dan I.Coroian and Desiderio A.Vasquez
PP 3354-3359
TE Phenomenology of colloidal crystal electrophoresis
AU Martin Medebach and Thomas Palberg
PP 3360-3370
TE A real-space analysis of colloidal crystallization in a
gravitational field at a flat bottom wall
AU Jacob P.Hoogenboom, Peter Vergeer, and Alfons van Blaaderen
PP 3371-3383
TE Raman spectroscopy of template grown single wall carbon
nanotubes in zeolite crystals
AU Martin Hulman, Hans Kuzmany, Orest Dubay, Georg Kresse, Ling Li,
and Z.K.Tang
PP 3384-3390
TE Kinetic Monte Carlo simulation of the effect of coalescence
energy release on the size and shape evolution of nanoparticles
grown as an aerosol
AU D.Mukherjee, C.G.Sonwane, and M.R.Zachariah
PP 3391-3404
TE Surface tension and vapor-liquid phase coexistence of the
square-well fluid
AU Jayant K.Singh, David A.Kofke, and Jeffrey R.Errington
PP 3405-3412
TE Energy transfer in collisions of peptide ions with surfaces
AU Julia Laskin and Jean H.Futrell
PP 3413-3420
TE Effects of molecular distribution on the fluorescence transfer:
Exact results for slab geometry
AU Leonid Klushin and Olga Tcherkasskaya
PP 3421-3428
TE Thermal stability and partial dewetting of crystalline organic
thin films: 3,4,9,10-perylenetetracarboxylic dianhydride on
Ag(111)
AU B.Krause, A.C.Duerr, F.Schreiber, H.Dosch, and O.H.Seeck
PP 3429-3435
TE Elastic deformation of helical-conical boron nitride nanotubes
AU F.F.Xu, Y.Bando, D.Golberg, R.Z.Ma, Y.B.Li, and C.C.Tang
PP 3436-3440
Polymers, Biopolymers, and Complex Systems
TE Partition thermodynamics of ionic surfactants between
phosphatidylcholine vesicle and water phases
AU Shin-Chi Chu, Chia-Hui Hung, Shun-Cheng Wang, and Heng-Kwong Tsao
PP 3441-3452
TE Three-dimensional functional model proteins: Structure function
and evolution
AU Benjamin P.Blackburne and Jonathan D.Hirst
PP 3453-3460
TE Reorientation dynamics in a nematic liquid crystal studied by
fast field cycling nuclear magnetic resonance
AU R.H.Acosta and D.J.Pusiol
PP 3461-3467
TE ^{1}H multiple-quantum nuclear magnetic resonance investigations
of molecular order distributions in poly(dimethylsiloxane)
networks: Evidence for a linear mixing law in bimodal systems
AU Kay Saalwaechter, Pascal Ziegler, Olivier Spyckerelle,
Bassel Haidar, Alain Vidal, and Jens-Uwe Sommer
PP 3468-3482
TE Free energy formalism for polymer adsorption: Self-consistent
field theory for weak adsorption
AU Edgar M.Blokhuis, Karl Isak Skau, and Josep B.Avalos
PP 3483-3494
TE Hard sphere fluids in random fiber networks
AU Matthias Schmidt and Joseph M.Brader
PP 3495-3500
TE Power law kinetics in reversible enzyme-catalyzed reaction due
to diffusion
AU Sujata Paul and Gautam Gangopadhyay
PP 3501-3508
TE Computer simulations of a liquid crystalline dendrimer in liquid
crystalline solvents
AU Mark R.Wilson, Jaroslav M.Ilnytskyi, and Lorna M.Stimson
PP 3509-3515
TE Computing the electrostatic free-energy of complex molecules:
The variational Coulomb field approximation
AU Daniel Borgis, Nicolas Levy, and Massimo Marchi
PP 3516-3528
TE Effect of particle size and shape on the order-disorder phase
transition in diblock copolymers
AU Alexander I.Chervanyov and Anna C.Balazs
PP 3529-3534
TE Isotropic-nematic transition of long, thin, hard spherocylinders
confined in a quasi-two-dimensional planar geometry
AU Marco Cosentino Lagomarsino, Marileen Dogterom, and
Marjolein Dijkstra
PP 3535-3540
TE Swelling behavior of responsive amphiphilic gels
AU Elena Jarkova, Nam-Kyung Lee, and Thomas A.Vilgis
PP 3541-3549
TE Multiple versus single pathways in electron transfer in
proteins: Influence of protein dynamics and hydrogen bonds
AU Chigusa Kobayashi, Kim Baldridge, and Jose N.Onuchic
PP 3550-3558
TE Free energy calculation from steered molecular dynamics
simulations using Jarzynski's equality
AU Sanghyun Park, Fatemeh Khalili-Araghi, Emad Tajkhorshid, and
Klaus Schulten
PP 3559-3566
TE Helical twisting power and scaled chiral indices
AU Maureen P.Neal, Miklos Solymosi, Mark R.Wilson, and David J.Earl
PP 3567-3573
TE Effects of charge-charge interactions on dimensions of unfolded
proteins: A Monte Carlo study
AU Petras J.Kundrotas and Andrey Karshikoff
PP 3574-3581