The Journal of Chemical Physics, 2002, V 117, N 4, 22 July.


TE Activated cation motions in zeolites AU G.Maurin, S.Devautour, F.Henn, J.C.Giuntini, and P.Senet PP 1405-1408

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

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