Journal of Chemical Physics

Journal of Chemical Physics, Vol.109, No.15 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (41 articles)

6219 - 6226	Shifted-contour auxiliary field Monte Carlo for ab initio electronic structure : Straddling the sign problem Baer R, Head-Gordon M, Neuhauser D
6227 - 6236	Fifth-order coherent light scattering : Extension of the Kramers-Heisenberg expression for light scattering and two-dimensional measurement of vibrational dynamics Cho MH
6237 - 6245	The calculation of kinetic isotope effects based on a single reaction path Fast PL, Corchado JC, Truhar DG
6246 - 6254	Analytical second derivatives of the free energy in solution by polarizable continuum models Cossi M, Barone V
6255 - 6263	Approximate coupled-cluster methods employing split cluster amplitudes : Implementation of an almost-linear coupled-cluster formalism Jankowski K, Grabowski I, Kowalski K
6264 - 6271	Development and assessment of new exchange-correlation functionals Hamprecht FA, Cohen AJ, Tozer DJ, Handy NC
6272 - 6279	A projection operator and self-consistent field equations for reduced nonequilibrium distribution functions Eu BC
6280 - 6286	Closed-form expression relating the second-order component of the density functional theory correlation energy to its functional derivative Ivanov S, Lopez-Boada R, Gorling A, Levy M
6287 - 6295	A new chemical concept : Shape chemical potentials Chan GKL, Handy NC
6296 - 6302	Size-dependence of the electronic spectra of benzene center dot(N-2)(n) clusters Adams JE
6303 - 6311	Characterizations of the hydrogen-bond structures of 2-naphthol-(H2O)(n), (n = 0-3 and 5) clusters by infrared-ultraviolet double-resonance spectroscopy Matsumoto Y, Ebata T, Mikami N
6312 - 6319	Experimental measurement of the transition moment for the (2,0) band of the CN A(2)Pi <- X-2 Sigma(+) red system at 789.5 nm He G, Tokue I, Macdonald RG
6320 - 6328	Vibrational predissociation of the I-2 center dot center dot center dot Ne-2 cluster : A molecular dynamics with quantum transitions study Bastida A, Zuniga J, Requena A, Halberstadt N, Beswick JA
6329 - 6337	Fourier transform infrared emission spectroscopy and ab initio calculations on RuN Ram RS, Lievin J, Bernath PF
6338 - 6345	Energy corrected sudden calculations of linewidths and line shapes based on coupled states cross sections : The test case of CO2-argon Thibault F, Boissoles J, Boulet C, Ozanne L, Bouanich JP, Roche CF, Hutson JM
6346 - 6350	Photoinduced reactions of methyl radical in solid parahydrogen Fushitani M, Sogoshi N, Wakabayashi T, Momose T, Shida T
6351 - 6357	Excited state polarizabilities in solution obtained by cubic response theory : Calculations on para-, ortho-, and meta-nitroaniline Jonsson D, Norman P, Agren H, Luo Y, Syvester-Hvid KO, Mikkelsen KV
6358 - 6363	Application of the quasi-Gaussian entropy theory to molecular dynamics simulations of Lennard-Jones fluids Roccatano D, Amadei A, Apol MEF, Di Nora A, Berendsen HJC
6364 - 6375	Slow-motion theory of nuclear spin relaxation in paramagnetic complexes (S=1) of arbitrary symmetry Nilsson T, Svoboda J, Westlund PO, Kowalewski J
6376 - 6381	A comparison of exact quantum mechanical and various semiclassical treatments for the vibronic absorption spectrum : The case of fast vibrational relaxation Rabani E, Egorov SA, Berne BJ
6382 - 6389	A molecular dynamics simulation of the vibrational properties of the Ar1-x(N-2)(x) crystal Raugei S, Cardini G, Schettino V, Jodl HJ
6390 - 6395	Solvation dynamics of an excess electron in methanol and water Mosyak AA, Prezhdo OV, Rossky PJ
6396 - 6405	A new interpretation of the bonding and spectroscopy of the tetraoxoferrate(VI) FeO42- ion Al-Abdalla A, Seijo L, Barandiaran Z
6406 - 6414	Direct molecular simulation of gradient-driven diffusion Thompson AP, Ford DM, Heffelfinger GS
6415 - 6419	Random heteropolymer adsorption on disordered multifunctional surfaces : Effect of specific intersegment interactions Srebnik S, Chakraborty AK, Bratko D
6420 - 6423	Ferroelectric properties of pyridinium periodate Pajak Z, Czarnecki P, Wasicki J, Nawrocik W
6424 - 6434	Simulation of structure and interaction forces for surfaces coated with grafted chains in a compressible solvent Meredith JC, Sanchez IC, Johnston KP, de Pablo JJ
6435 - 6449	Adsorption of ortho and para H-2 on NaCl(001) Briquez S, Picaud S, Girardet C, Hoang PNM, Heidberg J, Vossberg A
6450 - 6455	Effect of solid-state interactions on the vibrational hyperpolarizability of all-trans polyacetylene chains from ab initio Hartree-Fock calculations Champagne B, Kirtman B
6456 - 6459	Stochastic resonance in catalytic reduction of NO with CO on Pt(100) Yang LF, Hou ZH, Zhou BJ, Xin HW
6460 - 6468	Coloring a Lorentz gas Nielsen S, Kapral R
6469 - 6475	Adsorption and coadsorption of molecular hydrogen isotopes in zeolites. II. Infrared analyses of H-2, HD, and D-2 in NaA Stephanie-Victoire F, de Lara EC
6476 - 6485	Clustering of water in polyethylene : A molecular-dynamics simulation Fukuda M
6486 - 6489	Long-time dynamics of de Gennes' model for reptation Barkema GT, Krenzlin HM
6490 - 6496	Image charge effects on colloidal crystal ordering Tandon S, Kesavamoorthy R, Asher SA
6497 - 6501	Kinetics of irreversible adsorption of deformable proteins Zhdanov VP, Kasemo B
6502 - 6503	Comment on "Quantum-mechanical scattering of an atom from a rigid hemisphere on a flat surface" [J. Chem. Phys. 107, 9437 (1997)] Lemoine D
6504 - 6504	Response to "Comment on ＇Quantum-mechanical scattering of an atom from a rigid hemisphere on a flat surface＇" [J. Chem. Phys. 109, 6502 (1998)] Choi BH, Tang KT, Toennies JP
6505 - 6506	Comment on "Assessment of complete basis set methods for calculation of enthalpies of formation" [J. Chem. Phys. 188, 692 (1998)] Montgomery JA, Frisch AMJ, Ochterski JW, Petersson GA, Raghavachari K, Zakrzewski VG
6507 - 6507	Comment on "Local frequency analysis and the structure of classical phase space of the LiNC/LiCN molecular system" [J. Chem. Phys. 108, 63 (1998)] Martens CC, Davis MJ, Ezra GS
6508 - 6509	Comment on "Atomic stress isobaric scaling for systems subjected to holonomic constraints" [J. Chem. Phys. 106, 195 (1997)] Kneller GR, Mulders T