The Journal of Chemical Physics, 2003, V 118, N 19, May 15.

COMMUNICATIONS

       Polarizability of water clusters: An ab initio investigation
      Tapan K. Ghanty and Swapan K. Ghosh
      pp. 8547-8550

       Exact solution (within a triple-zeta, double polarization basis
       set) of the electronic Schro"dinger equation for water
      Garnet Kin-Lic Chan and Martin Head-Gordon
      pp. 8551-8554

       Mimicking the solvation of aqueous Na+ in the gas phase
      G. Naresh Patwari and James M. Lisy
      pp. 8555-8558

       Haupt magnetic double resonance
      M. Tomaselli, C. Degen, and B. H. Meier
      pp. 8559-8562
    
       On the triplet lifetime in free, photo-excited C60
      R. Deng, M. Treat, O. Echt, and K. Hansen
      pp. 8563-8565
  
ARTICLES


Theoretical Methods and Algorithms

       Quantum-classical dynamics of nonadiabatic chemical reactions
      Alessandro Sergi and Raymond Kapral
      pp. 8566-8575

       Local "hybrid" functionals based on exact-expression
       approximate exchange
      Valentin V. Karasiev
      pp. 8576-8583

       Nuclear magnetic resonance chemical shifts with the statistical
       average of orbital-dependent model potentials in Kohn–Sham
       density functional theory
      Jordi Poater, Erik van Lenthe, and Evert Jan Baerends
      pp. 8584-8593

       On the accuracy limits of orbital expansion methods: Explicit
       effects of k-functions on atomic and molecular energies
      Edward F. Valeev, Wesley D. Allen, Rigoberto Hernandez,
      C. David Sherrill, and Henry F. Schaefer III
      pp. 8594-8610

       Trace resetting density matrix purification in [[script O]] (N)
       self-consistent-field theory
      Anders M. N. Niklasson, C. J. Tymczak, and Matt Challacombe
      pp. 8611-8620


Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

       First-principles calculations of structural, electronic, vibrational,
       and magnetic properties of C60 and C48N12: A comparative study
      Rui-Hua Xie, Garnett W. Bryant, Lasse Jensen, Jijun Zhao, and Vedene H. Smith, Jr.
      pp. 8621-8635

       Photoelectron and photoionization spectroscopy of weakly
       bound aluminum–methylamine complexes
      Shenggang Li, Gretchen K. Rothschopf, Jason F. Fuller,
      and Dong-Sheng Yang
      pp. 8636-8644

       Ab initio studies of ClOx reactions. VII. Isomers of Cl2O3
       and their roles in the ClO + OClO reaction
      R. S. Zhu and M. C. Lin
      pp. 8645-8655

       High-resolution infrared spectra of the OCS–H2, –HD, and –D2 van
       der Waals complexes in liquid helium droplets
      Slava Grebenev, Boris G. Sartakov, J. Peter Toennies, and Andrey F. Vilesov
      pp. 8656-8670

       Atomic structure, binding energy, and magnetic properties
       of iron atoms supported on a polyaromatic hydrocarbon
      L. Senapati, S. K. Nayak, B. K. Rao, and P. Jena
      pp. 8671-8680

       Ab initio studies of neutral and anionic p-benzoquinone–water clusters
      T. K. Manojkumar, Hyuk Soon Choi, P. Tarakeshwar, and Kwang S. Kim
      pp. 8681-8686
 
       The nature of bonding in pericyclic and pseudopericyclic transition
       states: Thermal chelotropic decarbonylations
      E. Chamorro
      pp. 8687-8698

       Condensation limited cooling in supersonic expansions
      Matthias Hillenkamp, Sharon Keinan, and Uzi Even
      pp. 8699-8705

       Theory of adiabatic hexaamminecobalt self-exchange
      R. G. Endres, M. X. LaBute, and D. L. Cox
      pp. 8706-8714

       Probing the 2B2–2A1 conically intersecting electronic states
       of ClO2 through photodetachment spectroscopy of its negative ion
      Gireesh M. Krishnan and Susanta Mahapatra
      pp. 8715-8725

       High harmonic generation spectra of aligned benzene
       in circular polarized laser field
      Petra Zda'nska', Vitali Averbukh, and Nimrod Moiseyev
      pp. 8726-8738

       Theoretical study of finite-temperature spectroscopy in van
       der Waals clusters. I. Probing phase changes in CaArn
      F. Calvo, F. Spiegelman, and M.-C. Heitz
      pp. 8739-8753

       Theoretical study of finite-temperature spectroscopy in van
       der Waals clusters. II. Time-dependent absorption spectra
      F. Calvo, F. Spiegelman, and D. J. Wales
      pp. 8754-8762

       Theoretical study of the finite-temperature spectroscopy i
       n van der Waals clusters. III. Solvated chromophore a
       s an effective diatomics
      F. Calvo, F. Spiegelman, and J.-M. Mestdagh
      pp. 8763-8769

       Spectroscopic and electric properties of NaH and NaD:
       Extrapolation to the complete basis set limit
      Brian K. Taylor and Philip R. Newman
      pp. 8770-8780

       An optical–optical double-resonance study of the Rydberg
     states of O2. I. The ns and nd (gerade) states excited via
     single-rotational levels of the b 1
     [Sigma] [0g+] valence state
      Howard A. Sheard, Trevor Ridley,
      Kenneth P. Lawley, and Robert J. Donovan
      pp. 8781-8790

       An optical–optical double-resonance study of the Rydberg
       states of O2. II. The np and nf (ungerade) states excited via
       single-rotational levels of the b 1 [Sigma]
       [0g+] valence state
      A. Marica Sjo"din, Trevor Ridley, Kenneth P. Lawley, and Robert J. Donovan
      pp. 8791-8796

       The vibrational spectrum of HONO: Fully coupled 6D direct dynamics
      David Luckhaus
      pp. 8797-8806

       Determination of the interaction potential of the ground electronic
       state of Ne2 by high-resolution vacuum ultraviolet laser spectroscopy
      A. Wu"est and F. Merkt
      pp. 8807-8812

Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

       On rotational dynamics of an NH [4+] ion in water
      Tsun-Mei Chang and Liem X. Dang
      pp. 8813-8820

       Energy landscapes, ideal glasses, and their equation of state
      M. Scott Shell, Pablo G. Debenedetti, Emilia La Nave, and Francesco Sciortino
      pp. 8821-8830

       Ab initio molecular dynamics study of aqueous
       solvation of ethanol and ethylene
      Titus S. van Erp and Evert Jan Meijer
      pp. 8831-8840
 
       Convection-driven phase segregation of deeply
       quenched liquid mixtures
      Roberto Mauri, Filomena Califano, Erika Calvi,
      Rajan Gupta, and Reuel Shinnar
      pp. 8841-8846

       Molecular dynamics calculations of melting rates with
       a novel  parameter: The diatomic Pa3 crystal
      H. L. Tepper, S. M. Scheinhardt-Engels, and W. J. Briels
      pp. 8847-8855

       Combined quantum mechanics and molecular mechanics
       simulation of Ca2 + /ammonia solution based on the
       ONIOM-XS method: Octahedral coordination and implication to biology
      Teerakiat Kerdcharoen and Keiji Morokuma
      pp. 8856-8862

       Different models for the calculation of solvent effects
       on 17O nuclear magnetic shielding
      Maurizio Cossi and Orlando Crescenzi
      pp. 8863-8872

       Correlated tensor interactions and rotational-echo
       double resonance of spin clusters
      Leonard J. Mueller and Douglas W. Elliott
      pp. 8873-8881


Surfaces, Interfaces, and Materials

       Mathematical model of reaction rate oscillations 
       on a chain of nm-sized catalyst particles
      N. V. Peskov, M. M. Slinko, and N. I. Jaeger
      pp. 8882-8890

       Discrete tunneling current fluctuations i
       n metal–water–metal tunnel junctions
      S. Boussaad, B. Q. Xu, L. A. Nagahara,
      I. Amlani, W. Schmickler, R. Tsui, and N. J. Tao
      pp. 8891-8897

       Electron-stimulated desorption of D2O
       coadsorbed with CO2 ice at VUV and EUV energies
      L. Siller, M. T. Sieger, and T. M. Orlando
      pp. 8898-8904

       Excitons, polarons, and laser action in poly(p-phenylene vinylene) films
      R. O"sterbacka, M. Wohlgenannt, M. Shkunov, D. Chinn, and Z. V. Vardeny
      pp. 8905-8916

       Ab initio simulation of water interaction with the (100) surface of pyrite
      Andra's Stirling, Marco Bernasconi, and Michele Parrinello
      pp. 8917-8926

       Modal analysis of q-space—relaxation correlation experiments
      Luca Marinelli, M. D. Hu"rlimann, and P. N. Sen
      pp. 8927-8940

       Molecular dynamics study of the nano-rheology of
       n-dodecane confined between planar surfaces
      S. T. Cui, C. McCabe, P. T. Cummings, and H. D. Cochran
      pp. 8941-8944

       Enhancement of photoluminescence in manganese-doped
       ZnS nanoparticles due to a silica shell
      Anita S. Ethiraj, Neha Hebalkar, S. K. Kulkarni, Renu Pasricha,
      J. Urban, C. Dem, M. Schmitt, W. Kiefer, L. Weinhardt,
      S. Joshi, R. Fink, C. Heske, C. Kumpf, and E. Umbach
      pp. 8945-8953

       A mixed quantum-classical semirigid vibrating rotor
       target approach to methane dissociation on Ni surface
      Yun Xiang and John Z. H. Zhang
      pp. 8954-8959

       Depletion forces near a soft surface
      Thomas Bickel
      pp. 8960-8968

       Interaction between surfaces with solvophobicity or
       solvophilicity immersed in solvent:  Effects due to
       addition of solvophobic or solvophilic solute
      Masahiro Kinoshita
      pp. 8969-8981

       Structure, bonding, and adhesion at the TiC(100)/Fe(110)
       interface from first principles
      A. Arya and Emily A. Carter
      pp. 8982-8996

Polymers, Biopolymers, and Complex Systems

       Nucleation in binary polymer blends:  Effects
       of adding diblock copolymers
      Jiafang Wang, Hongdong Zhang, Feng Qiu,
      Zhen-Gang Wang, and Yuliang Yang
      pp. 8997-9006

       Molecular-dynamics simulations and x-ray analysis
       of dye precipitates in the polyelectrolyte microcapsules
      Marina Saphiannikova, Igor Radtchenko, Gleb Sukhorukov,
      Dmitri Shchukin, Alexander Yakimansky, and Jaroslav Ilnytskyi
      pp. 9007-9014

       Phase behavior of a lattice protein model
      Nicolas Combe and Daan Frenkel
      pp. 9015-9022

       Structure formation in a phase-separating polymer
       blend with randomly driven particles
      Yue-jin Zhu and Yu-qiang Ma
      pp. 9023-9029

       Field-theoretic simulations of confined polymer solutions
      Alfredo Alexander-Katz, Andre' G. Moreira, and Glenn H. Fredrickson
      pp. 9030-9036

       Ultrasound– director fluctuations interaction in nematic
       liquid crystals: A nuclear magnetic resonance relaxometry study
      F. Bonetto, E. Anoardo, and R. Kimmich
      pp. 9037-9043

       Modeling reactive compatibilization of a binary blend with interacting particles
      Mary Hongying Cheng, Anna C. Balazs, Chuck Yeung, and Valeriy V. Ginzburg
      pp. 9044-9052

       Discretization parameters in fine-grained lattice
       simulations of linear and branched polymers
      Sudarshan Natarajan and Janna K. Maranas
      pp. 9053-9057