The Journal of Chemical Physics, 2002, V 117, N 4, 22 July.
COMMUNICATIONS
TE Activated cation motions in zeolites
AU G.Maurin, S.Devautour, F.Henn, J.C.Giuntini, and P.Senet
PP 1405-1408
ARTICLES
Theoretical Methods and Algorithms
TE Gradient symplectic algorithms for solving the Schroedinger
equation with time-dependent potentials
AU Siu A.Chin and C.R.Chen
PP 1409-1415
TE Classical polarizable force fields parametrized from ab initio
calculations
AU Gloria Tabacchi, Christopher J.Mundy, Juerg Hutter, and Michele Parrinello
PP 1416-1433
TE Benchmark quantum Monte Carlo calculations
AU Jeffrey C.Grossman
PP 1434-1440
TE Assessment of the Handy-Cohen optimized exchange density
functional for organic reactions
AU Jon Baker and Peter Pulay
PP 1441-1449
TE Positron and positronium chemistry by quantum Monte Carlo. VI.
The ground state of LiPs, NaPs, e^{+}Be, and e^{+}Mg
AU Massimo Mella, Mose Casalegno, and Gabriele Morosi
PP 1450-1456
TE Molecular integrals evaluated over contracted Gaussian functions
by using auxiliary contracted hyper-Gaussian functions
AU Hiroaki Honda, Takayoshi Yamaki, and Shigeru Obara
PP 1457-1469
TE Density functional generalized gradient calculations using Slater basis sets
AU Aron J.Cohen and Nicholas C.Handy
PP 1470-1478
TE Validation of variational transition state theory with multidimensional
tunneling contributions against accurate quantum mechanical dynamics for
H+CH_{4}-->H_{2}+CH_{3} in an extended temperature interval
AU Jingzhi Pu and Donald G.Truhlar
PP 1479-1481
TE On slow manifolds of chemically reactive systems
AU Sandeep Singh, Joseph M.Powers, and Samuel Paolucci
PP 1482-1496
Gas Phase Dynamics and Structure: Spectroscopy, Molecular
Interactions, Scattering, and Photochemistry
TE Collision induced fragmentation of small ionic argon clusters
AU M.Barat, J.C.Brenot, J.A.Fayeton, and Y.J.Picard
PP 1497-1506
TE Using Lambda-doublet ratios to understand collision geometry in
direct bimolecular reactions
AU Michael D.Wojcik and T.Rick Fletcher
PP 1507-1510
TE The permanent electric dipole moments of iron monocarbide, FeC
AU Timothy C.Steimle, Wilton L.Virgo, and David A.Hostutler
PP 1511-1516
TE Decay processes of the C_{2} ^{2}Pi_{1/2u} states of Ar_{2}^{+},
Kr_{2}^{+}, and Xe_{2}^{+}
AU H.Yoshii, T.Hayaishi, T.Onuma, T.Aoto, Y.Morioka, and K.Ito
PP 1517-1521
TE Infrared spectra of C_{2}H_{4}-HCl complex
AU Pierre Carcabal, Nathalie Seurre, Michele Chevalier,
Michel Broquier, and Valerie Brenner
PP 1522-1528
TE The ab initio potential energy surface and vibrational-rotational energy
levels of X ^{2}Sigma^{+} MgOH
AU Jacek Koput, Stuart Carter, Kirk A.Peterson, and Giannoula Theodorakopoulos
PP 1529-1535
TE A theoretical study of ozone isotopic effects using a modified
ab initio potential energy surface
AU Yi Qin Gao, Wei-Chen Chen, and R.A.Marcus
PP 1536-1543
TE The formation of dimers and trimers in free jet ^{4}He cryogenic expansions
AU Ludwig W.Bruch, Wieland Schoellkopf, and J.Peter Toennies
PP 1544-1566
TE Singlet-triplet conversion induced by external magnetic field in
gaseous oxalylfluoride excited to different single rotational levels of the A~
^{1}A_{u} state. I. Excitation to the SRLs of the 8^{1} vibronic level
AU Vladimir I.Makarov
PP 1567-1574
TE Polyatomic molecules in strong laser fields: Nonadiabatic multielectron
dynamics
AU M.Lezius, V.Blanchet, Misha Yu.Ivanov, and Albert Stolow
PP 1575-1588
TE Photoelectron spectroscopy of pyrazine anion clusters
AU Jae Kyu Song, Nam Ki Lee, and Seong Keun Kim
PP 1589-1594
TE Quantum hydrodynamic model for the enhanced moments of inertia
of molecules in helium nanodroplets: Application to SF_{6}
AU Kevin K.Lehmann and Carlo Callegari
PP 1595-1603
TE A quantum dynamics study of H_{2}+OH-->H_{2}O+H employing the
Wu-Schatz-Lendvay-Fang-Harding potential function and a
four-atom implementation of the real wave packet method
AU Evelyn M.Goldfield and Stephen K.Gray
PP 1604-1613
TE Infrared vibronic absorption spectrum and spin-orbit calculations of the
upper spin-orbit component of the Au_{3} ground state
AU Rui Guo, K.Balasubramanian, Xuefeng Wang, and Lester Andrews
PP 1614-1620
TE Ab Initio and density functional theory study of the interaction
in formamide and thioformamide dimers and trimers
AU Enrique M.Cabaleiro-Lago and Jesus Rodriguez Otero
PP 1621-1632
TE Experimental and theoretical studies on vacuum ultraviolet
absorption cross sections and photodissociation of CH_{3}OH, CH_{3}OD, CD_{3}OH,
and CD_{3}OD
AU Bing-Ming Cheng, Mohammed Bahou, Wei-Cheng Chen, Chin-hui Yui,
Yuan-Pern Lee, and L.C.Lee
PP 1633-1640
TE Algebraic effective resonance Hamiltonian approach to highly
excited SO_{2}(X~ ^{1}A_{1}): Effect of bending excitation on local-mode
bifurcation
AU Tokuei Sako, Kaoru Yamanouchi, and Francesco Iachello
PP 1641-1648
TE Electronic excited states of conjugated cyclic ketones and
thioketones: A theoretical study
AU Luis Serrano-Andres, Rosendo Pou-Amerigo, Markus P.Fuelscher,
and Antonio Carlos Borin
PP 1649-1659
TE Quantum-mechanical calculations on termolecular association
reactions XY+Z+M-->XYZ+M: Application to ozone formation
AU David Charlo and David C.Clary
PP 1660-1672
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Raman spectroscopic study of glassy water in dilute lithium
chloride aqueous solution vitrified under pressure
AU Yoshiharu Suzuki and Osamu Mishima
PP 1673-1676
TE Determination of transition rate constants of trans-cis
isomerization in a poly(malonic ester) containing disperse red 1
AU H.D.Shin, W.J.Joo, C.H.Oh, P.S.Kim, and Y.K.Han
PP 1677-1681
TE Infrared study of anomalous volume behavior of water-benzene
mixtures in the vicinity of the critical region
AU Seiya Furutaka and Shun-ichi Ikawa
PP 1682-1685
TE Stripe patterns in frustrated spin systems
AU Yan Mu and Yu-qiang Ma
PP 1686-1691
TE Ab initio calculation of hydrogen bonds in liquids: A sequential
Monte Carlo quantum mechanics study of pyridine in water
AU Thaciana Malaspina, Kaline Coutinho, and Sylvio Canuto
PP 1692-1699
TE ^{13}C nuclear Overhauser polarization nuclear magnetic resonance in rotating
solids: Replacement of cross polarization in uniformly ^{13}C labeled molecules
with methyl groups
AU K.Takegoshi and Takehiko Terao
PP 1700-1707
TE Temperature dependence of vibrational relaxation in liquid H_{2}O
AU A.J.Lock and H.J.Bakker
PP 1708-1713
TE Localized relaxation in a glass and the minimum in its
orientational polarization contribution
AU G.P.Johari, G.Power, and J.K.Vij
PP 1714-1722
TE Charge-enhanced C-H[Single Bond]O interactions of a self-assembled triple
helical spine probed by high-pressure
AU Hai-Chou Chang, Kwang Ming Lee, Jyh-Chiang Jiang, Ming-Shan Lin,
Jen-Shin Chen, Ivan J.B.Lin, and Sheng Hsien Lin
PP 1723-1728
TE On the behavior of the ideal lines of thermodynamic functions
AU G.N.Sarkisov
PP 1729-1734
TE Vibrational energy relaxation of polyatomic molecules in
liquids: The solvent's perspective
AU Yuqing Deng and Richard M.Stratt
PP 1735-1749
TE Nonlinear harmonic components of the electric polarization of
symmetric-top molecules
AU J.-L.Dejardin
PP 1750-1758
TE Electric field effects on fluorescence quenching due to electron
transfer. II. Linked donor-acceptor systems
AU Maria Hilczer and M.Tachiya
PP 1759-1767
TE Fluid variational theory for pressure dissociation in dense
hydrogen: Multicomponent reference system and nonadditivity effects
AU Hauke Juranek, Ronald Redmer, and Yaakov Rosenfeld
PP 1768-1774
TE A model for mechanochemical transformations: Applications to
molecular hardness, instabilities, and shock initiation of reaction
AU Tadeusz Luty, Piotr Ordon, and Craig J.Eckhardt
PP 1775-1785
TE A new approach for studying nucleation phenomena using molecular
simulations: Application to CO_{2} hydrate clathrates
AU Ravi Radhakrishnan and Bernhardt L.Trout
PP 1786-1796
Surfaces, Interfaces, and Materials
TE A helium atom scattering study of the H/NiAl(110) adsorption system
AU D.Farias, M.Patting, and K.H.Rieder
PP 1797-1803
TE Molecular simulation study of nanoscale friction for alkyl monolayers on
Si(111)
AU Luzheng Zhang and Shaoyi Jiang
PP 1804-1811
TE A molecular dynamics simulation study of the dimethyl sulfoxide
liquid-vapor interface
AU Sanjib Senapati
PP 1812-1816
TE Theoretical and experimental study of the intermediate Sm C_{FI2}^{*} and the
Sm C_{FI1}^{*} phases in antiferroelectric liquid crystals
AU M.Cepic, E.Gorecka, D.Pociecha, B.Zek[ess with caron], and H.T.Nguyen
PP 1817-1826
TE From single molecules to aggregates to gels in dilute solution:
Self-organization of nanoscale rodlike molecules
AU Dvora Perahia, Rakchart Traiphol, and Uwe H.F.Bunz
PP 1827-1832
TE Effect of vacancies on the charge-transfer energy in the anthracene crystal
AU D.Tsiaousis and R.W.Munn
PP 1833-1842
TE Thermodynamic properties of the Si-SiO_{2} system
AU N.Capron, G.Boureau, A.Pasturel, and J.Hafner
PP 1843-1850
TE Heterogeneous nucleation on mesoscopic wettable particles: A
hybrid thermodynamic/density-functional theory
AU T.V.Bykov and X.C.Zeng
PP 1851-1868
Polymers, Biopolymers, and Complex Systems
TE Gaussian effective interaction between flexible dendrimers of
fourth generation: A theoretical and experimental study
AU C.N.Likos, S.Rosenfeldt, N.Dingenouts, M.Ballauff, P.Lindner,
N.Werner, and F.Voegtle
PP 1869-1877
TE Undulational instabilities of the columnar phase of diblock copolymers
AU G.G.Pereira
PP 1878-1885
TE Quench-jump sequence in phase separation in polymer blends
AU Marcin Fialkowski and Robert Holyst
PP 1886-1892
TE Polymer induced depletion potentials in polymer-colloid mixtures
AU A.A.Louis, P.G.Bolhuis, E.J.Meijer, and J.P.Hansen
PP 1893-1907
TE Electron correlation corrected static polarizabilities of
polymers with linear and cyclic conjugated elementary cells
AU P.Otto, A.Martinez, A.Czaja, and J.Ladik
PP 1908-1914
TE Density functional study of surface forces in athermal polymer
solutions with additive hard sphere interactions: Solvent effects, capillary
condensation, and capillary-induced surface transitions
AU Jan Forsman, Clifford E.Woodward, and Ben C.Freasier
PP 1915-1926
LETTERS TO THE EDITOR
Errata
TE Erratum: "Efficient multiple-time-step integrators with distance-based force
splitting for particle-mesh-Ewald molecular
dynamics simulations" [J. Chem. Phys., v.116, 5971 (2002)]
AU X.Qian and T.Schlick
PP 1927