The Journal of Chemical Physics, 2001, V 115, N 6, 8 August.
TE Orbital free ab initio molecular dynamics study of liquid Al near melting
AU D.J.Gonzalez, L.E.Gonzalez, J.M.Lopez, and Malcolm J.Stott
PP 2373-2376
ARTICLES
TE Construction scheme for regularized diabatic states
AU H.Koeppel, J.Gronki, and S.Mahapatra
PP 2377-2388
TE Benchmark calculations of electron affinities of the alkali
atoms sodium to eka-francium (element 119)
AU Arie Landau, Ephraim Eliav, Yasuyuki Ishikawa, and Uzi Kaldor
PP 2389-2392
TE The combined multiconfigurational
self-consistent-field/molecular mechanics wave function approach
AU Tina D.Poulsen, Jacob Kongsted, Anders Osted, Peter R.Ogilby,
and Kurt V.Mikkelsen
PP 2393-2400
TE Direct-product formalism for calculating magnetic resonance
signals in many-body systems of interacting spins
AU Alexander A.Nevzorov and Jack H.Freed
PP 2401-2415
TE A many-body analysis of the effects of the matrix protons and
their diffusional motion on electron spin resonance line shapes
and electron spin echoes
AU Alexander A.Nevzorov and Jack H.Freed
PP 2416-2429
TE Chemical reaction dynamics with stochastic potentials below the
high-friction limit
AU Tricia D.Shepherd and Rigoberto Hernandez
PP 2430-2438
TE Density functional theory predictions of anharmonicity and
spectroscopic constants for diatomic molecules
AU Mutasem Omar Sinnokrot and C.David Sherrill
PP 2439-2448
TE Ring opening dissociation of d_{6}-benzene
AU Shang-Ting Tsai, Cheng-Liang Huang, Yuan T.Lee, and Chi-Kung Ni
PP 2449-2455
TE Diatomic molecules between very heavy elements of group 13 and
group 17: A study of relativistic effects on bonding
AU Knut Fagri, Jr.and Trond Saue
PP 2456-2464
TE Structure of the exact wave function. III. Exponential ansatz
AU Hiroshi Nakatsuji
PP 2465-2475
TE A converged calculation of the energy barrier to internal
rotation in the ethylene-sulfur dioxide dimer
AU Stella M.Resende, Wagner B.De Almeida, Jeanne G.C.M.van Duijneveldt-van de Rijdt,
and Frans B.van Duijneveldt
PP 2476-2482
TE Two-photon spectroscopy of autoionizing states of ammonia
AU C.A.Raptis and S.T.Pratt
PP 2483-2491
TE Vacuum-ultraviolet mass-analyzed threshold ionization spectra of
iodobutane isomers: Conformer-specific ionization and ion-core
dissociation followed by ionization
AU Sang Tae Park, Sang Kyu Kim, and Myung Soo Kim
PP 2492-2498
TE Extracting the CH chromophore vibrational dynamics of CHBrClF
directly from spectra: Unexpected constants of the motion and symmetries
AU Christof Jung, Eva Ziemniak, and Howard S.Taylor
PP 2499-2509
TE Competition between agostic WCH_{2}^{+} and HWCH^{+}: A joint
experimental and theoretical study
AU Aude Simon, Joeel Lemaire, Pierre Boissel, and Philippe Maitre
PP 2510-2518
TE Separation of enantiomers by ultraviolet laser pulses in
H_{2}POSH: pi pulses versus adiabatic transitions
AU Leticia Gonzalez, Dominik Kroener, and Ignacio R.Sola
PP 2519-2529
TE Ab initio, variational transition state theory and quasiclassical
trajectory study on the lowest ^{2}A' potential energy surface involved
in the N(^{2}D)+O_{2}(X^{3}Sigma_{g}^{-})-->O(^{3}P)+NO(X ^{2}Pi) atmospheric
reaction
AU Miguel Gonzalez, Irene Miquel, and R.Sayos
PP 2530-2539
TE Ab initio ground potential energy surface (^{3}A") for the
O(^{3}P)+N_{2}O reaction and kinetics study
AU Miguel Gonzalez, Rosendo Valero, and R.Sayos
PP 2540-2549
TE Computation of the methane-water potential energy hypersurface
via ab initio methods
AU Zhitao Cao, Jefferson W.Tester, and Bernhardt L.Trout
PP 2550-2559
TE State-to-state dynamics of the
H+c-C_{6}H_{12}-->H_{2}(v',j')+c-C_{6}H_{11} reaction
AU Abneesh Srivastava, Carl A.Picconatto, and James J.Valentini
PP 2560-2565
TE Photodissociation of NeBr_{2}(B) below and above the
dissociation limit of Br_{2}(B)
AU Octavio Roncero, Jose Campos-Martinez, Marta I.Hernandez,
Gerardo Delgado-Barrio, Pablo Villarreal, and J.Rubayo-Soneira
PP 2566-2575
TE Heats of formation and ionization energies of NH_{x}, x=0-3
AU David A.Dixon, David Feller, and Kirk A.Peterson
PP 2576-2581
TE High-resolution energy-selected study of the reaction
NH_{3}^{+}-->NH_{2}^{+}+H: Accurate thermochemistry for the
NH_{2}/NH_{2}^{+} and NH_{3}/NH_{3}^{+} systems
AU Y.Song, X.-M.Qian, K.-C.Lau, C.Y.Ng, Jianbo Liu, and Wenwu Chen
PP 2582-2589
TE The hyperfine structure in the electronic A ^{2}E"<-X ^{2}E'
system of the pseudorotating lithium trimer
AU W.Meyer, M.Keil, A.Kudell, M.A.Baig, J.Zhu, and W.Demtroeder
PP 2590-2602
TE Angle-resolved electron energy loss spectroscopy of
valence-shell and Si 2p pre-edge excitation of SiF_{4}: Bethe
surface and absolute generalized oscillator strength measurement
AU X.W.Fan and K.T.Leung
PP 2603-2613
TE Structure and vibrational dynamics of the strongly
hydrogen-bonded model peptide: N-methyl acetamide
AU G.J.Kearley, M.R.Johnson, M.Plazanet, and E.Suard
PP 2614-2620
TE Study of phase changes of the water octamer using parallel
tempering and multihistogram methods
AU Pablo Nigra, Marcelo A.Carignano, and Sabre Kais
PP 2621-2628
TE Ab initio potentials and the equation of state of condensed
helium at high pressure
AU Soon-Yong Chang and Massimo Boninsegni
PP 2629-2633
TE The generic van der Waals equation of state and self-diffusion
coefficients of liquids
AU Kyunil Rah and Byung Chan Eu
PP 2634-2640
TE From binary and ternary to multicomponent nucleation:
Atmospheric aerosol formation
AU B.Gorbunov
PP 2641-2651
TE Reversible electron transfer in photochemistry and electrochemistry
AU A.I.Burshtein, A.A.Neufeld, and K.L.Ivanov
PP 2652-2663
TE IR spectroscopy of aqueous alkali halide solutions: Pure
salt-solvated water spectra and hydration numbers
AU Jean-Joseph Max and Camille Chapados
PP 2664-2675
TE Observation of heterogeneity in the nanosecond dynamics of a liquid
AU Min Yang and Ranko Richert
PP 2676-2680
TE Inelastic effects in electron tunneling through water layers
AU Michael Galperin and Abraham Nitzan
PP 2681-2694
TE Vibrational self-consistent field approach to anharmonic spectroscopy of
molecules in solids: Application to iodine in argon matrix
AU Z.Bihary, R.B.Gerber, and V.A.Apkarian
PP 2695-2701
TE Liquid-gas phase behavior of an argon-like fluid modelled by the
hard-core two-Yukawa potential
AU D.Pini, G.Stell, and N.B.Wilding
PP 2702-2708
TE Photoluminescence of poly(p-phenylenevinylene)-silica nanocomposites:
Evidence for dual emission by Franck-Condon analysis
AU Peter K.H.Ho, Ji-Seon Kim, Nir Tessler, and Richard H.Friend
PP 2709-2720
TE Self-assembly of ink molecules in dip-pen nanolithography: A
diffusion model
AU Joonkyung Jang, Seunghun Hong, George C.Schatz, and Mark A.Ratner
PP 2721-2729
TE Phase transformations of nanometer size carbon particles in
shocked hydrocarbons and explosives
AU J.A.Viecelli, S.Bastea, J.N.Glosli, and F.H.Ree
PP 2730-2736
TE Green's function embedding approach to quantum conductivity of
single wall carbon nanotubes
AU Antonis N.Andriotis and Madhu Menon
PP 2737-2742
TE Theory of ultrafast photoinduced heterogeneous electron transfer:
Decay of vibrational coherence into a finite
electronic-vibrational quasicontinuum
AU S.Ramakrishna, F.Willig, and V.May
PP 2743-2756
TE Low-energy dynamics of CO and NO chemisorbed on Rh(111)
AU Gregor Witte
PP 2757-2767
TE Ethylene adsorption on Ge(100)-(2x1): A combined angle-resolved
photoemission and thermal desorption spectroscopy study
AU A.Fink, R.Huber, and W.Widdra
PP 2768-2775
TE The effect of bond length on the structure of dense bead-spring
polymer melts
AU Cameron F.Abrams and Kurt Kremer
PP 2776-2785
TE Double-diamond phase in amphiphilic systems confined between
parallel walls
AU V.Babin and A.Ciach
PP 2786-2793
TE Autophobic dewetting of homopolymer on a brush and entropic
attraction between opposing brushes in a homopolymer matrix
AU M.W.Matsen and J.M.Gardiner
PP 2794-2804
TE A square-well model for the structural and thermodynamic
properties of simple colloidal systems
AU L.Acedo and A.Santos
PP 2805-2817
TE Chain stretching effect on the morphology and kinetics of
microphase separation of diblock copolymer under simple shear flow
AU Kaifu Luo and Yuliang Yang
PP 2818-2826
TE Molecular dynamics studies of the effects of branching
characteristics on the crystalline structure of polyethylene
AU Michael Doran and Phillip Choi
PP 2827-2830
TE Structure and properties of polymethylene melt surfaces from
molecular dynamics simulations
AU Jaeeon Chang, Jie Han, Liu Yang, Richard L.Jaffe, and Do Y.Yoon
PP 2831-2840
TE Rate-determining moves in protein folding
AU K.Dimitrievski, B.Kasemo, and V.P.Zhdanov
PP 2841-2845
TE Uncrossability constraints in mesoscopic polymer melt
simulations: Non-Rouse behavior of C_{120}H_{242}
AU J.T.Padding and W.J.Briels
PP 2846-2859
TE A new Monte Carlo simulation approach for the prediction of
sorption equilibria of oligomers in polymer melts: Solubility of
long alkanes in linear polyethylene
AU E.Zervopoulou, V.G.Mavrantzas, and D.N.Theodorou
PP 2860-2875
TE Molecular modeling of electron traps in polymer insulators:
Chemical defects and impurities
AU M.Meunier, N.Quirke, and A.Aslanides
PP 2876-2881
LETTERS TO THE EDITOR
TE Erratum: "Non-Lorentzian zero-phonon holes and new insights on
nonphotochemical hole burning: Al-phthalocyanine in
hyperquenched glassy water" [J. Chem. Phys., v.114, 9105 (2001)]
AU T.Reinot and G.J.Small
PP 2882