The Journal of Chemical Physics, 2003, V 119, N 3, July 15.

COMMUNICATIONS

TE Variational calculation of many-body wave functions and energies
   from density functional theory
AU K.Capelle
PP 1285-1288

ARTICLES

Theoretical Methods and Algorithms

TE Multilayer formulation of the multiconfiguration time-dependent
   Hartree theory
AU Haobin Wang and Michael Thoss
PP 1289-1299

TE Geometrical optimization for strictly localized structures
AU Yirong Mo
PP 1300-1306

TE Linear scaling for the local energy in quantum Monte Carlo
AU Sebastian Manten and Arne Luechow
PP 1307-1312

TE Reaction paths based on mean first-passage times
AU Sanghyun Park, Melih K.Sener, Deyu Lu, and Klaus Schulten
PP 1313-1319

TE Explicitly correlated divide-and-conquer-type electronic
   structure calculations based on two-electron reduced density
   matrices
AU Benjamin G.Janesko and David Yaron
PP 1320-1328

TE Quantum instanton approximation for thermal rate constants of
   chemical reactions
AU William H.Miller, Yi Zhao, Michele Ceotto, and Sandy Yang
PP 1329-1342

TE Nuclear spin-spin coupling density functions and the Fermi hole
AU A.Soncini and P.Lazzeretti
PP 1343-1349

TE Assessment of density functional methods for nuclear magnetic
   resonance shielding calculations
AU Gabor Magyarfalvi and Peter Pulay
PP 1350-1357

TE Quantum initial value representations using approximate Bohmian
   trajectories
AU Eric R.Bittner
PP 1358-1364

TE Variational formulation for the electrostatic potential in
   dielectric continua
AU Phil Attard
PP 1365-1372

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

TE On the inversion of the 1 B_{u} and 2 A_{g} electronic states in
   alpha,omega-diphenylpolyenes
AU J.Catalan
PP 1373-1385

TE Intermolecular potential and the equation of state of solid C_{60}
AU M.Hasegawa, K.Nishidate, M.Katayama, and T.Inaoka
PP 1386-1396

TE Photoinduced dynamics of the valence states of ethene: A
   six-dimensional potential-energy surface of three electronic
   states with several conical intersections
AU Robert P.Krawczyk, Alexandra Viel, Uwe Manthe, and
   Wolfgang Domcke
PP 1397-1411

TE Calculation of electric properties using regular approximations
   to relativistic effects: The polarizabilities of RuO_{4},
   OsO_{4}, and HsO_{4} (Z=108)
AU Michael Filatov and Dieter Cremer
PP 1412-1420

TE The bond-forming reaction between CF_{2}^{2+} and H_{2}O/D_{2}O:
   A computational and experimental study
AU Natalie Lambert, Nikolas Kaltsoyannis, and Stephen D.Price
PP 1421-1425

TE Characterization of the CCCl radical in the X~ ^{2}A' state by
   Fourier-transform microwave spectroscopy and ab initio
   calculations
AU Yoshihiro Sumiyoshi, Taketoshi Ueno, and Yasuki Endo
PP 1426-1432

TE Study of He flow properties to test He dimer potentials
AU L.Pedemonte and G.Bracco
PP 1433-1441

TE Global geometry optimization of silicon clusters described by
   three empirical potentials
AU S.Yoo and X.C.Zeng
PP 1442-1450

TE Amide I modes of tripeptides: Hessian matrix reconstruction and
   isotope effects
AU Sihyun Ham, Sangyob Cha, Jun-Ho Choi, and Minhaeng Cho
PP 1451-1461

TE Time delay as a tool to identify the signatures of reactive
   resonance: F+HD and F+H_{2} reactions
AU Sheng Der Chao and Rex T.Skodje
PP 1462-1472

TE Comparison between hydrogen and dihydrogen bonds among
   H_{3}BNH_{3}, H_{2}BNH_{2}, and NH_{3}
AU Tapas Kar and Steve Scheiner
PP 1473-1482

TE Quantum Monte Carlo study of singlet-triplet transition in
   ethylene
AU O.El Akramine, A.C.Kollias, and W.A.Lester, Jr.
PP 1483-1488

TE NO_{2}: Global potential energy surfaces of the ground
   (1 ^{2}A_{1}) and the first excited (1 ^{2}B_{2}) electronic
   states
AU Vandana Kurkal, Paul Fleurat-Lessard, and Reinhard Schinke
PP 1489-1501

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

TE Investigation of structural fluctuation of supercritical benzene
   by small-angle x-ray scattering
AU Asako Ayusawa Arai, Takeshi Morita, and Keiko Nishikawa
PP 1502-1509

TE Self-consistent nonperturbative theory: Treatment of
   colloidal-type interactions
AU J.Serrano-Illan, G.Navascues, E.Velasco, and L.Mederos
PP 1510-1516

TE Adiabatic change in the Smoluchowski equation: Orientational
   diffusion of polar particles
AU R.B.Jones
PP 1517-1532

TE Nucleation in confined ideal binary mixtures: The
   Renninger-Wilemski problem revisited
AU David Reguera and Howard Reiss
PP 1533-1546

TE Transport phenomena and microscopic structure in partially
   miscible binary fluids: A simulation study of the symmetrical
   Lennard-Jones mixture
AU Subir K.Das, Juergen Horbach, and Kurt Binder
PP 1547-1558

TE Reorganization energy of intermolecular electron transfer in
   solvents near isotropic/nematic transition
AU Mark Lilichenko and Dmitry V.Matyushov
PP 1559-1568

TE Peptide structure determination by two-dimensional infrared
   spectroscopy in the presence of homogeneous and inhomogeneous
   broadening
AU Jens Bredenbeck and Peter Hamm
PP 1569-1578

TE Pressure dependence of the high-frequency light scattering
   susceptibility of ortho-terphenyl: A mode coupling analysis
AU A.Patkowski, M.Matos Lopes, and E.W.Fischer
PP 1579-1585

TE The crystal structure of methane phase III
AU Marcus A.Neumann, Werner Press, Christian Noeldeke,
   Bernd Asmussen, Michael Prager, and Richard M.Ibberson
PP 1586-1589

TE Correlation function-based finite-difference time-domain method
   for simulating ultrashort pulse propagation. I. Formalism
AU Julie A.Gruetzmacher
PP 1590-1600

TE Solution reaction path Hamiltonian based on reference
   interaction site model self-consistent field method: Application
   to Menshutkin-type reactions
AU Kazuhiro Ohmiya and Shigeki Kato
PP 1601-1610

TE Role of cyclic sets of transition dipoles in the pump-probe
   polarization anisotropy: Application to square symmetric
   molecules and perpendicular chromophore pairs
AU Wei Qian and David M.Jonas
PP 1611-1622

TE Vibrational spectroscopy of HOD in liquid D_{2}O. VI.
   Intramolecular and intermolecular vibrational energy flow
AU C.P.Lawrence and J.L.Skinner
PP 1623-1633

TE Forward-backward semiclassical dynamics for condensed phase time
   correlation functions
AU Nicholas J.Wright and Nancy Makri
PP 1634-1642

TE Three-qubit nuclear magnetic resonance quantum information
   processing with a single-crystal solid
AU Garett M.Leskowitz, Nima Ghaderi, Ryan A.Olsen, and
   Leonard J.Mueller
PP 1643-1649

TE Two-dimensional spectroscopy for a two-dimensional rotator
   coupled to a Gaussian-Markovian noise bath
AU Yoko Suzuki and Yoshitaka Tanimura
PP 1650-1660

TE Predicting aqueous solubilities from aqueous free energies of
   solvation and experimental or calculated vapor pressures of pure
   substances
AU Jason D.Thompson, Christopher J.Cramer, and Donald G.Truhlar
PP 1661-1670

Surfaces, Interfaces, and Materials

TE Microelastic properties of minimally adhesive surfaces: A
   comparative study of RTV11^{TM} and Intersleek elastomers^{TM}
AU Fernando Teran Arce, Recep Avci, Iwona B.Beech, Keith E.Cooksey,
   and Barbara Wigglesworth-Cooksey
PP 1671-1682

TE Temperature effects during Ostwald ripening
AU Giridhar Madras and Benjamin J.McCoy
PP 1683-1693

TE Bilayer ice and alternate liquid phases of confined water
AU Ronen Zangi and Alan E.Mark
PP 1694-1700

TE Periodic trends in the bonding and vibrational coupling:
   Pyridine interacting with transition metals and noble metals
   studied by surface-enhanced Raman spectroscopy and
   density-functional theory
AU De-Yin Wu, Bin Ren, Xin Xu, Guo-Kun Liu, Zhi-Lin Yang, and
   Zhong-Qun Tian
PP 1701-1709

TE The thermal chemistry of saturated layers of acetylene and
   ethylene on Ni(100) studied by in situ synchrotron x-ray
   photoelectron spectroscopy
AU R.Neubauer, C.M.Whelan, R.Denecke, and H.-P.Steinrueck
PP 1710-1718

TE Molecular transport in nanopores
AU Suresh K.Bhatia and David Nicholson
PP 1719-1730

TE Adsorption of apolar molecules at the water liquid-vapor
   interface: A Monte Carlo simulations study of the water-n-octane
   system
AU Pal Jedlovszky, Imre Varga, and Tibor Gilanyi
PP 1731-1740

TE Pore size distribution, survival probability, and relaxation
   time in random and ordered arrays of fibers
AU Manolis M.Tomadakis and Teri J.Robertson
PP 1741-1749

TE Surrogate Hamiltonian study of electronic relaxation in the
   femtosecond laser induced desorption of NO/NiO(100)
AU Christiane P.Koch, Thorsten Kluener, Hans-Joachim Freund, and
   Ronnie Kosloff
PP 1750-1765

TE Dynamic density functional theory for steady currents:
   Application to colloidal particles in narrow channels
AU F.Penna and P.Tarazona
PP 1766-1776

TE Origin of particle clustering in a simulated polymer
   nanocomposite and its impact on rheology
AU Francis W.Starr, Jack F.Douglas, and Sharon C.Glotzer
PP 1777-1788

TE Distinguishing the H3 and T4 silicon adatom model on
   6H-SiC(0001) sqrt(3)xsqrt(3)R30^{o} reconstruction by dynamic
   rocking beam approach
AU X.N.Xie, Nikolai Yakolev, and Kian Ping Loh
PP 1789-1793

TE Clarification of oxygen bonding on diamond surfaces by low
   energy electron stimulated desorption and high resolution
   electron energy loss spectroscopy
AU A.Laikhtman, A.Lafosse, Y.Le Coat, R.Azria, and A.Hoffman
PP 1794-1799

TE High resolution photoemission study of CdSe and CdSe/ZnS
   core-shell nanocrystals
AU H.Borchert, D.V.Talapin, C.McGinley, S.Adam, A.Lobo,
   A.R.B.de Castro, T.Moeller, and H.Weller
PP 1800-1807

TE A scaling function of nucleation barrier based on the diffuse
   interface theory
AU Isamu Kusaka
PP 1808-1812

Polymers, Biopolymers, and Complex Systems

TE Polyelectrolyte solutions with added salt: A simulation study
AU S.Liu, K.Ghosh, and M.Muthukumar
PP 1813-1823

TE Density functional study of the insertion mechanism for
   ethylene-styrene copolymerization with constrained geometry
   catalysts
AU Sung Hoon Yang, Won Ho Jo, and Seok Kyun Noh
PP 1824-1837

TE Temperature dependence of local segmental motion in polystyrene
   and its variation with molecular weight
AU C.M.Roland and R.Casalini
PP 1838-1842

TE Effect of cyclic chain architecture on properties of dilute
   solutions of polyethylene from molecular dynamics simulations
AU Seung Soon Jang, Tahir Cagin, and William A.Goddard III
PP 1843-1854

TE Where the linearized Poisson-Boltzmann cell model fails:
   Spurious phase separation in charged colloidal suspensions
AU M.N.Tamashiro and H.Schiessel
PP 1855-1865

TE A many-body model to study proteins. I. Applications to
   ML_{n}^{m+} complexes, M^{m+}=Li^{+}, Na^{+}, K^{+}, Mg^{2+},
   Ca^{2+}, and Zn^{2+}, L=H_{2}O, CH_{3}OH, HCONH_{2}, n=1-6, and
   to small hydrogen bonded systems
AU Michel Masella and Philippe Cuniasse
PP 1866-1873

TE A many-body model to study proteins. II. Incidence of many-body
   polarization effects on the interaction of the calmodulin
   protein with four Ca^{2+} dications and with a target enzyme
   peptide
AU Philippe Cuniasse and Michel Masella
PP 1874-1878

TE Inelastic x-ray scattering from stretch-oriented polyethylene
AU A.Mermet, L.David, M.Lorenzen, and M.Krisch
PP 1879-1884