The Journal of Chemical Physics, 2001, V 114, N 13, April 1.


 
TE Flattening of organic molecules under pressure
AU K.K.Zhuravlev and M.D.McCluskey
PP 5465-5467

TE The heat capacity of the restricted primitive model 
electrolyte
AU Erik Luijten, Michael E.Fisher, and Athanassios 
Z.Panagiotopoulos
PP 5468-5471

ARTICLES

TE Calculation of heat capacities and entropies of metal halides with quantum chemical methods AU Karl Jug, Florian Janetzko, and Andreas M.Koester PP 5472-5481 TE Effect of correlating core orbitals in calculations of nuclear spin-spin couplings AU Perttu Lantto and Juha Vaara PP 5482-5490 TE Scaled higher-order correlation energies: In pursuit of the complete basis set full configuration interaction limit AU Attila G.Csaszar and Matthew L.Leininger PP 5491-5496 TE A new parametrization of exchange-correlation generalized gradient approximation functionals AU A.Daniel Boese and Nicholas C.Handy PP 5497-5503 TE New theoretical insight into the thermal cis-trans isomerization of azo compounds: Protonation lowers the activation barrier AU W.A.Sokalski, R.W.Gora, W.Bartkowiak, P.Kobylinski, J.Sworakowski, A.Chyla, and J.Leszczynski PP 5504-5508 TE Excess energies of n- and i-octane molecular clusters AU Hanna Vehkamaeki and Ian J.Ford PP 5509-5513 TE Magic numbers in copper-doped aluminum cluster anions AU Owen C.Thomas, Weijun Zheng, and Kit H.Bowen, Jr. PP 5514-5519 TE The structure of a weakly bound ionic trimer: Calculations for the ^{4}He_{2}H^{-} complex AU F.A.Gianturco, F.Paesani, I.Baccarelli, G.Delgado-Barrio, T.Gonzalez-Lezana, S.Miret-Artes, P.Villarreal, G.B.Bendazzoli, and S.Evangelisti PP 5520-5530 TE Computation of large systems with an economic basis set: Ab initio calculations of silicon oxide clusters AU R.Q.Zhang, T.S.Chu, and S.T.Lee PP 5531-5536 TE Quantum interference and asymptotic interactions in the photodissociation of SH: Total cross section and branching ratios AU Sungyul Lee, Hosung Sun, Bongsoo Kim, and Karl F.Freed PP 5537-5544 TE An interatomic potential for mercury dimer AU Lindsey J.Munro, J.Karl Johnson, and Kenneth D.Jordan PP 5545-5551 TE Hydrogen bond cooperativity and electron delocalization in hydrogen fluoride clusters AU Luis Rincon, Rafael Almeida, David Garcia-Aldea, and Helena Diez y Riega PP 5552-5561 TE Unexpected stability of [Cu-Ar]^{2+}, [Ag-Ar]^{2+}, [Au-Ar]^{2+}, and their larger clusters AU N.R.Walker, R.R.Wright, P.E.Barran, H.Cox, and A.J.Stace PP 5562-5567 TE One-photon mass-analyzed threshold ionization spectroscopy of 1- and 2-iodopropanes in vacuum ultraviolet AU Sang Tae Park, Sang Kyu Kim, and Myung Soo Kim PP 5568-5576 TE The NO(X^{2}Pi)-Ne complex. I. IR-REMPI double resonance spectroscopy AU Y.Kim, J.Fleniken, and H.Meyer PP 5577-5587 TE The NO(X^{2}Pi)-Ne complex. II. Investigation of the lower bound states based on new potential energy surfaces AU Millard H.Alexander, Pavel Soldan, Timothy G.Wright, Yangsoo Kim, Henning Meyer, Paul J.Dagdigian, and Edmond P.F.Lee PP 5588-5597 TE Ionization and fragmentation dynamics of benzene in intense laser fields by tandem mass spectroscopy AU Ryuji Itakura, Jun Watanabe, Akiyoshi Hishikawa, and Kaoru Yamanouchi PP 5598-5606 TE Microscopic theory of hyper-Rayleigh scattering for molecular crystals AU R.W.Munn PP 5607-5613 TE Electronic coupling between Watson-Crick pairs for hole transfer and transport in desoxyribonucleic acid AU Alexander A.Voityuk, Joshua Jortner, M.Bixon, and Notker Roesch PP 5614-5620 TE New insights into the fragility dilemma in liquids AU Dinghai Huang and Gregory B.McKenna PP 5621-5630 TE Spectral line shapes of single molecules beyond the sudden jump model AU Taras Plakhotnik PP 5631-5636 TE Functional integral formulations for classical fluids AU Hyung-June Woo and Xueyu Song PP 5637-5641 TE Unconventional diffusion behaviors of intermolecular multiple-quantum coherences in nuclear magnetic resonance AU Zhong Chen and Jianhui Zhong PP 5642-5653 TE Structure and phase behavior of square-well dimer fluids AU Mark P.Taylor, Jutta Luettmer-Strathmann, and J.E.G.Lipson PP 5654-5662 TE A mixed quantum-classical molecular dynamics study of vibrational relaxation of a molecule in solution AU Takeshi Terashima, Motoyuki Shiga, and Susumu Okazaki PP 5663-5673 TE Comparison between integral equation method and molecular dynamics simulation for three-body forces: Application to supercritical argon AU Jean-Marc Bomont, Jean-Louis Bretonnet, and Martin A.van der Hoef PP 5674-5681 TE Integral encounter theories of the multistage reactions. III. Reversible intramolecular energy transfer AU K.L.Ivanov, N.N.Lukzen, A.B.Doktorov, and A.I.Burshtein PP 5682-5690 TE Polarizable dielectric model of solvation with inclusion of charge penetration effects AU Maurizio Cossi, Nadia Rega, Giovanni Scalmani, and Vincenzo Barone PP 5691-5701 TE Surface properties of diluted aqueous solutions of solutes containing isopropyl hydrophobic group AU Jacek Glinski, Guy Chavepeyer, and Jean-Karl Platten PP 5702-5706 TE Heteronuclear ^{1}H-^{13}C multiple-spin correlation in solid-state nuclear magnetic resonance: Combining rotational-echo double-resonance recoupling and multiple-quantum spectroscopy AU Kay Saalwaechter and Hans W.Spiess PP 5707-5728 TE Manipulation of phase and amplitude modulation of spin magnetization in magic angle spinning nuclear magnetic resonance in the presence of molecular diffusion AU Yun Liu, Gabriela Leu, S.Singer, D.G.Cory, and Pabitra N.Sen PP 5729-5734 TE Self-consistent corrections to the equation of state and chemical potentials of hard chain fluid mixtures AU Igor P.Omelyan and Dor Ben-Amotz PP 5735-5744 TE Stability of doubly occupied N_{2} clathrate hydrates investigated by molecular dynamics simulations AU E.P.van Klaveren, J.P.J.Michels, J.A.Schouten, D.D.Klug, and J.S.Tse PP 5745-5754 TE Electron stimulated desorption of H^{-} from thin films of thymine and uracil AU Marie-Anne Herve du Penhoat, Michael A.Huels, Pierre Cloutier, Jean-Paul Jay-Gerin, and Leon Sanche PP 5755-5764 TE Symmetry and site selectivity in molecular chemisorption: Benzene on Ni AU S.Yamagishi, S.J.Jenkins, and D.A.King PP 5765-5773 TE The surface-ordered phase of n-nonadecane: A molecular dynamics simulation AU Hong Zhen Li and Takashi Yamamoto PP 5774-5780 TE Solvation dynamics of nile blue in ethanol confined in porous sol-gel glasses AU R.Baumann, C.Ferrante, F.W.Deeg, and C.Braeuchle PP 5781-5791 TE A density functional theory study of the reaction of C+O, C+N, and C+H on close packed metal surfaces AU A.Michaelides and P.Hu PP 5792-5795 TE The effect of potential truncation on the gas-liquid surface tension of planar interfaces and droplets AU Ismo Napari and Ari Laaksonen PP 5796-5801 TE Slow beta process in simple organic glass formers studied by one- and two-dimensional ^{2}H nuclear magnetic resonance. I AU M.Vogel and E.Roessler PP 5802-5815 TE Adhesion of ultrathin ZrO_{2}(111) films on Ni(111) from first principles AU A.Christensen and Emily A.Carter PP 5816-5831 TE Optical spectroscopy of CrCl_{6}^{3-} doped Cs_{2}NaScCl_{6}: Broadband near-infrared luminescence and Jahn-Teller effect AU Oliver S.Wenger and Hans U.Guedel PP 5832-5841 TE Molecular dynamics simulation of the liquid-vapor interface of dipolar fluids under different electrostatic boundary conditions AU Matthias Mecke, Johann Fischer, and Jochen Winkelmann PP 5842-5852 TE A Monte Carlo test of the Fisher-Nakanishi-Scaling theory for the capillary condensation critical point AU Oliver Dillmann, Wolfhard Janke, Marcus Mueller, and Kurt Binder PP 5853-5862 TE Franck-Condon spectra and electron-libration coupling in para-polyphenyls AU Stoyan Karabunarliev, Eric R.Bittner, and Martin Baumgarten PP 5863-5870 TE Topologies to geometries in protein folding: Hierarchical and nonhierarchical scenarios AU Ariel Fernandez, Andres Colubri, and R.Stephen Berry PP 5871-5887 TE Writhing geometry at finite temperature: Random walks and geometric phases for stiff polymers AU A.C.Maggs PP 5888-5896 TE An improved decoupled model for spin relaxation in 4-n-alkyloxy-4'-cyanobiphenyls AU Ronald Y.Dong PP 5897-5904 TE Complexation of a polyelectrolyte with oppositely charged spherical macroions: Giant inversion of charge AU Toan T.Nguyen and Boris I.Shklovskii PP 5905-5916 TE MP2 correlation effects upon the electronic and vibrational properties of polyyne AU Tina D.Poulsen, Kurt V.Mikkelsen, Joseph G.Fripiat, Denis Jacquemin, and Benoit Champagne PP 5917-5922 TE Shear-induced diffusion and rheology of noncolloidal suspensions: Time scales and particle displacements AU Victor Breedveld, Dirk van den Ende, Robert Jongschaap, and Jorrit Mellema PP 5923-5936 TE Monte Carlo simulation for the adsorption of diblock copolymers. I. In nonselective solvent AU Ting Chen, Honglai Liu, and Ying Hu PP 5937-5948 TE Dynamic linear Poisson-Boltzmann theory AU Victoria S.Campbell and Christopher J.Grayce PP 5949-5955
LETTERS TO THE EDITOR

TE Mechanism for the high reactivity of CO oxidation on a ruthenium-oxide AU Zhi-Pan Liu, P.Hu, and Ali Alavi PP 5956-5957 TE Erratum: "Comparative dynamics of Cl(^{2}P) and O(^{3}P) interactions with a hydrocarbon surface" [J. Chem. Phys., v.112, 5975 (2000)] AU Donna J.Garton, Timothy K.Minton, Michele Alagia, Nadia Balucani, Piergiorgio Casavecchia, and Gian Gualberto Volpi PP 5958