The Journal of Chemical Physics, 2004, V 120, N 6, February 8.
COMMUNICATIONS
TE Two-dimensional optical spectroscopy: Two-color photon echoes
of electronically coupled phthalocyanine dimers
AU Bradley S.Prall, Dilworth Y.Parkinson, Graham R.Fleming,
Mino Yang, and Naoto Ishikawa
PP 2537-2540
ARTICLES
Theoretical Methods and Algorithms
TE Atom-bond electronegativity equalization method fused into
molecular mechanics. I. A seven-site fluctuating charge and
flexible body water potential function for water clusters
AU Zhong-Zhi Yang, Yang Wu, and Dong-Xia Zhao
PP 2541-2557
TE The role of fluctuations in both density functional and field
theory of nanosystems
AU David Reguera and Howard Reiss
PP 2558-2564
TE On the peculiarities of the diabatic framework: New insight
AU T.Ve'rtesi, A.Vibok, G.J.Halasz, and M.Baer
PP 2565-2574
TE Is there any group additive rules in the calculation of electron
correlation energies of long straight chain alkane molecules?
AU Shuping Zhuo, Jichong Wei, Weijiang Si, and Guanzhi Ju
PP 2575-2580
TE Coupled-cluster singles and doubles for extended systems
AU So Hirata, Rafal Podeszwa, Motoi Tobita, and Rodney J.Bartlett
PP 2581-2592
TE Analytical energy gradient of the symmetry-adapted-cluster
configuration-interaction general-R method for singlet to septet
ground and excited states
AU Mayumi Ishida, Kazuo Toyota, Masahiro Ehara, Michael J.Frisch,
and Hiroshi Nakatsuji
PP 2593-2605
TE Semiclassical initial value treatment of correlation functions
AU Temira Sklarz and K.G.Kay
PP 2606-2617
TE Free energy simulations: Use of reverse cumulative averaging to
determine the equilibrated region and the time required for
convergence
AU Wei Yang, Ryan Bitetti-Putzer, and Martin Karplus
PP 2618-2628
TE Molecule intrinsic minimal basis sets. I. Exact resolution of ab
initio optimized molecular orbitals in terms of deformed atomic
minimal-basis orbitals
AU W.C.Lu, C.Z.Wang, M.W.Schmidt, L.Bytautas, K.M.Ho, and
K.Ruedenberg
PP 2629-2637
TE Molecule intrinsic minimal basis sets. II. Bonding analyses for
Si_{4}H_{6} and Si_{2} to Si_{10}
AU W.C.Lu, C.Z.Wang, M.W.Schmidt, L.Bytautas, K.M.Ho, and
K.Ruedenberg
PP 2638-2651
TE Estimating entropies from molecular dynamics simulations
AU Christine Peter, Chris Oostenbrink, Arthur van Dorp, and
Wilfred F.van Gunsteren
PP 2652-2661
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Laser-induced fluorescence spectroscopy of NC_{3}S
AU Masakazu Nakajima, Yu Yoneda, Yoshihiro Sumiyoshi, and
Yasuki Endo
PP 2662-2666
TE Mode dependent vibrational autoionization of Rydberg states of
NO_{2}. II. Comparing the symmetric stretching and bending
vibrations
AU Patrice Bell, F.Aguirre, E.R.Grant, and S.T.Pratt
PP 2667-2676
TE Combined experimental/theoretical investigation of the He+ICl
interactions. I. Rovibronic spectrum of He...ICl complexes in
the ICl B-X, 3-0 region
AU Anne B.McCoy, Joshua P.Darr, David S.Boucher, Paul R.Winter,
Matthew D.Bradke, and Richard A.Loomis
PP 2677-2685
TE High resolution measurements of kinetic energy release
distributions of neon, argon, and krypton cluster ions using a
three sector field mass spectrometer
AU K.Gluch, S.Matt-Leubner, L.Michalak, O.Echt, A.Stamatovic,
P.Scheier, and T.D.Maerk
PP 2686-2692
TE Dispersion corrections to density functionals for water aromatic
interactions
AU Urs Zimmerli, Michele Parrinello, and Petros Koumoutsakos
PP 2693-2699
TE Quantum-mechanical calculations on pressure and temperature
dependence of three-body recombination reactions: Application to
ozone formation rates
AU David Charlo and David C.Clary
PP 2700-2707
TE Raman under nitrogen. The high-resolution Raman spectroscopy of
crystalline uranocene, thorocene, and ferrocene
AU J.Stewart Hager, James Zahardis, Richard M.Pagni,
Robert N.Compton, and Jun Li
PP 2708-2718
TE Spin-locking of half-integer quadrupolar nuclei in nuclear
magnetic resonance of solids: Creation and evolution of
coherences
AU Sharon E.Ashbrook and Stephen Wimperis
PP 2719-2731
TE Can ortho-para transitions for water be observed?
AU Andrea Miani and Jonathan Tennyson
PP 2732-2739
TE Electric-field-induced g/u mixing of the E0_{g}^{+}(^{3}P_{2})
and D0_{u}^{+}(^{3}P_{2}) ion-pair states of jet-cooled I_{2}
observed using optical triple resonance
AU A.Marica Sjoedin, Trevor Ridley, Kenneth P.Lawley, and
Robert J.Donovan
PP 2740-2745
TE A theoretical study of small copper oxide clusters: Cu_{2}O_{x}
(x=1-4)
AU Bing Dai, Li Tian, and Jinlong Yang
PP 2746-2751
TE The structure of the phenol-nitrogen cluster: A joint
experimental and ab initio study
AU Michael Schmitt, Christian Ratzer, and W.Leo Meerts
PP 2752-2758
TE Comparative studies of the photoinduced reactions in the
Mg^{+}-SCNC_{2}H_{5} and Mg^{+}-NCSC_{2}H_{5} complexes
AU Yihua Hu, Haichuan Liu, and Shihe Yang
PP 2759-2766
TE Electron affinity of the sodium atom within the coupled-channel
hyperspherical approach
AU J.J.De Groote and Mauro Masili
PP 2767-2773
TE Reaction pathway and potential barrier for the CaH product in
the reaction of Ca(4s4p ^{1}P_{1})+H_{2}-->CaH(X ^{2}Sigma^{+})+H
AU Yu-Wen Song, Jye-Jong Chen, Ming-Kai Hsiao, King-Chuen Lin, and
Yu-Ming Hung
PP 2774-2779
TE Statistical evaporation of rotating clusters. III. Molecular
clusters
AU F.Calvo and P.Parneix
PP 2780-2787
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE A study of the static yield stress in a binary Lennard-Jones
glass
AU F.Varnik, L.Bocquet, and J.-L.Barrat
PP 2788-2801
TE Intermolecular interactions in solution: Elucidating the
influence of the solvent
AU Robert W.Gora, Wojciech Bartkowiak, Szczepan Roszak, and
Jerzy Leszczynski
PP 2802-2813
TE Thermodynamic manifestations of structure fluctuations in liquids
AU Alexander Z.Patashinski and Mark A.Ratner
PP 2814-2817
TE Local quasi-equilibrium description of slow relaxation systems
AU I.Santamaria-Holek, A.Perez-Madrid, and J.M.Rubi
PP 2818-2823
TE Intermolecular electron transfer between coumarin dyes and
aromatic amines in Triton-X-100 micellar solutions: Evidence for
Marcus inverted region
AU Manoj Kumbhakar, Sukhendu Nath, Tulsi Mukherjee, and Haridas Pal
PP 2824-2834
TE Double-quantum homonuclear correlation magic angle sample
spinning nuclear magnetic resonance spectroscopy of
dipolar-coupled quadrupolar nuclei
AU Gregor Mali, Gerhard Fink, and Francis Taulelle
PP 2835-2845
TE Phase separation in mixtures of Yukawa and charged Yukawa
particles from Gibbs ensemble Monte Carlo simulations and the
mean spherical approximation
AU Tamas Kristof, Dezsoe Boda, and Douglas Henderson
PP 2846-2850
TE Phase transformation in a lattice system in the presence of
spin-exchange dynamics
AU Gersh O.Berim and Eli Ruckenstein
PP 2851-2856
TE The Enskog-type theory of the velocity autocorrelations in the
two-dimensional nematic of hard needles
AU Agnieszka Chrzanowska
PP 2857-2871
TE Ab initio melting curve of copper by the phase coexistence
approach
AU L.Vocadlo, D.Alfe, G.D.Price, and M.J.Gillan
PP 2872-2878
Surfaces, Interfaces, and Materials
TE Absolute surface coverage measurement using a vibrational
overtone
AU Andrew C.R.Pipino, Johan P.M.Hoefnagels, and Noboru Watanabe
PP 2879-2888
TE Self-affine roughness influence on the friction coefficient for
rubbers onto solid surfaces
AU George Palasantzas
PP 2889-2892
TE Molecular dynamics study of the surface tension of a binary
immiscible fluid
AU V.Simmons and J.B.Hubbard
PP 2893-2900
TE Wetting of nanopatterned surfaces: The hexagonal disk surface
AU M.Schneemilch, N.Quirke, and J.R.Henderson
PP 2901-2912
TE Grand canonical Monte Carlo simulation of argon adsorption at
the surface of silica nanopores: Effect of pore size, pore
morphology, and surface roughness
AU B.Coasne and R.J.-M.Pellenq
PP 2913-2922
TE The surface temperature dependence of the inelastic scattering
and dissociation of hydrogen molecules from metal surfaces
AU Z.S.Wang, G.R.Darling, and S.Holloway
PP 2923-2933
TE Statistical mechanics of bilayer membrane with a fixed projected
area
AU Oded Farago and Philip Pincus
PP 2934-2950
TE Dipole interactions and electrical polarity in nanosystems: The
Clausius-Mossotti and related models
AU Philip B.Allen
PP 2951-2962
TE Alkali halide nanocrystal growth and etching studied by AFM and
modeled by MD simulations
AU Sergi Garcia-Manyes, Albert Verdaguer, Pau Gorostiza, and
Fausto Sanz
PP 2963-2971
Polymers, Biopolymers, and Complex Systems
TE Swelling and deswelling kinetics of poly(N-isopropylacrylamide)
gels
AU Katsunori Takahashi, Toshikazu Takigawa, and Toshiro Masuda
PP 2972-2979
TE Solid-fluid and solid-solid phase equilibrium in a model of
n-alkane mixtures
AU M.Cao and P.A.Monson
PP 2980-2988
TE Molecular dynamics simulation of solvent-polymer interdiffusion:
Fickian diffusion
AU Mesfin Tsige and Gary S.Grest
PP 2989-2995
TE A time-integrated estimate of the entanglement mass in polymer
melts in agreement with the one determined by time-resolved
measurements
AU J.T.Padding and W.J.Briels
PP 2996-3002
TE Determination of fluid-solid transitions in model protein
solutions using the histogram reweighting method and expanded
ensemble simulations
AU Jaeeon Chang, Abraham M.Lenhoff, and Stanley I.Sandler
PP 3003-3014
TE Numerical prediction of absolute crystallization rates in
hard-sphere colloids
AU S.Auer and D.Frenkel
PP 3015-3029
TE Discrete and heterogeneous rotational dynamics of single
membrane probe dyes in gel phase supported lipid bilayer
AU Benjamin C.Stevens and Taekjip Ha
PP 3030-3039
LETTERS TO THE EDITOR
Comments
TE Comment on "Analysis of some integrals arising in the atomic
four-electron problem" [J. Chem. Phys., v.99, 3622 (1993)]
AU Frank E.Harris, Alexei M.Frolov, and Vedene H.Smith, Jr.
PP 3040-3041
TE Reply to "Comment on `Analysis of some integrals arising in the
atomic four-electron problem'" [J. Chem Phys., v.99, 3622 (1993)]
AU Frederick W.King
PP 3042
Errata
TE Erratum: "On the relationship between two-body and three-body
interactions from nonequilibrium molecular dynamics simulation"
[J. Chem. Phys., v.115, 9410 (2001)]
AU Gianluca Marcelli, B.D.Todd, and Richard J.Sadus
PP 3043
TE Erratum: "Molecular constants and Rydberg-Klein-Rees (RKR)
potential curve for the Na_{2} 1^{3}Sigma_{g}^{-} state"
[J. Chem. Phys., v.111, 3494 (1999)]
AU Yaoming Liu, Jian Li, Dieyan Chen, Li Li, Kevin M.Jones,
Bing Ji, and Robert J.Le Roy
PP 3044