Journal of Chemical Physics

Journal of Chemical Physics, Vol.118, No.16 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (60 articles)

7157 - 7160	Nonclassical effects in liquid-phase nuclear magnetic resonance spectra of 9-methyltriptycene derivatives Czerski I, Bernatowicz P, Jazwinski J, Szymanski S
7161 - 7164	Determination of the triplet state lifetime of vibrationally excited C-60 Heden M, Bulgakov AV, Mehlig K, Campbell EEB
7165 - 7173	Nuclear spin-spin coupling density in molecules Soncini A, Lazzeretti P
7174 - 7182	Time averaging the semiclassical initial value representation for the calculation of vibrational energy levels Kaledin AL, Miller WH
7183 - 7192	Exchange-correlation energy and potential as approximate functionals of occupied and virtual Kohn-Sham orbitals: Application to dissociating H-2 Gruning M, Gritsenko OV, Baerends EJ
7193 - 7201	Computing accurate forces in quantum Monte Carlo using Pulay's corrections and energy minimization Casalegno M, Mella M, Rappe AM
7202 - 7207	Eckart frames for planar molecules Wei H
7208 - 7214	An Eckart-frame kinetic energy operator for tetra-atomic planar molecules Wei H
7215 - 7225	Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory Neugebauer J, Hess BA
7226 - 7232	High level ab initio studies of the excited states of sulfuric acid and sulfur trioxide Robinson TW, Schofield DP, Kjaergaard HG
7233 - 7244	Spectroscopic observation of the preferentially stabilized, linear He center dot center dot center dot ICl(X (1)Sigma(+)) complex Bradke MD, Loomis RA
7245 - 7255	Change of geometry by vibrational excitation: The nu(HF)=3 spectrum and structure of HF-CO2 Yu ZH, Stone TA, Chuang CC, Drisdell W, Klemperer W
7256 - 7266	Theoretical characterization of the disilaethynyl anion (Si2H-) Pak C, Sari L, Rienstra-Kiracofe JC, Wesolowski SS, Horny L, Yamaguchi Y, Schaefer HF
7267 - 7272	Infrared spectra and density functional calculations of the copper thiocarbonyls: CuCS, Cu(CS)(2), and Cu2CS in solid argon Kong QY, Zeng AH, Chen MH, Zhou MF, Xu Q
7273 - 7282	Probing highly excited vibrational eigenfunctions using a modified single Lanczos propagation method: Application to acetylene (HCCH) Xu DG, Chen RQ, Guo H
7283 - 7287	Blue-shifting hydrogen bonding in N-2 center dot center dot center dot HKrF McDowell SAC
7288 - 7296	A study of electronic and bonding properties of Sn doped Li-n clusters and aluminum based binary clusters through electron localization function Shetty S, Pal S, Kanhere DG
7297 - 7302	Shape resonance of H-2(-) anion stabilized in a molecular trap Sobczyk M, Anusiewicz I, Skurski P
7303 - 7312	Quasiclassical trajectory study of the dynamics of the H+N2O reaction on a new potential energy surface Castillo JF, Collins MA, Aoiz FJ, Banares L
7313 - 7320	Low-temperature behavior of capture rate constants for inverse power potentials Dashevskaya EI, Maergoiz AI, Troe J, Litvin I, Nikitin EE
7321 - 7328	Taming the rugged landscape: Techniques for the production, reordering, and stabilization of selected cluster inherent structures Sabo D, Doll JD, Freeman DL
7329 - 7339	On the electric field gradient induced birefringence and electric quadrupole moment of CO, N2O, and OCS Coriani S, Halkier A, Jonsson D, Gauss J, Rizzo A, Christiansen O
7340 - 7352	Diabatic intermolecular potentials and bound states of open-shell atom-molecule dimers: Application to the F(P-2)-H-2 complex Zeimen WB, Klos J, Groenenboom GC, van der Avoird A
7353 - 7365	Complete basis set limit studies of conventional and R12 correlation methods: The silicon dicarbide (SiC2) barrier to linearity Kenny JP, Allen WD, Schaefer HF
7366 - 7379	Counterintuitive multiphoton pulse sequences in molecular isomerization. I. Selectivity and robustness of competing multiphoton stimulated Raman adiabatic passage processes Vrabel I, Jakubetz W
7380 - 7385	The He-CaH ((2)Sigma(+)) interaction. I. Three-dimensional ab initio potential energy surface Groenenboom GC, Balakrishnan N
7386 - 7393	The He-CaH((2)Sigma(+)) interaction. II. Collisions at cold and ultracold temperatures Balakrishnan N, Groenenboom GC, Krems RV, Dalgarno A
7394 - 7400	Electron attachment to C2Cl4 and Trojan horse ionization Drexel H, Sailer W, Grill V, Scheier P, Illenberger E, Mark TD
7401 - 7413	An intermolecular potential model for the simulation of ice and water near the melting point: A six-site model of H2O Nada H, van der Eerden JPJM
7414 - 7424	Self-consistent Ornstein-Zernike approximation for a binary symmetric fluid mixture Scholl-Paschinger E, Kahl G
7425 - 7430	Calculated paramagnetic resonance parameters (g,A(hfi)) of the Re6S8Br63-, Re6S8I63-, and Re6Se8I63- cluster ions Arratia-Perez R, Hernandez-Acevedo L
7431 - 7438	Nuclear magnetic resonance and dielectric spectroscopy of a simple supercooled liquid: 2-methyl tetrahydrofuran Qi F, El Goresy T, Bohmer R, Doss A, Diezemann G, Hinze G, Sillescu H, Blochowicz T, Gainaru C, Rossler E, Zimmermann H
7439 - 7456	Structure and spectroscopy of U4+ defects in Cs2ZrCl6: Ab initio theoretical studies on the 5f (2) and 5f (1)6d(1) manifolds Barandiaran Z, Seijo L
7457 - 7465	Rapid analysis of phase behavior with density functional theory. I. Novel numerical methods Salinger AG, Frink LJD
7466 - 7476	Rapid analysis of phase behavior with density functional theory. II. Capillary condensation in disordered porous media Frink LJD, Salinger AG
7477 - 7485	Conductivity of molten sodium chloride and its supercritical vapor in strong dc electric fields Petravic J, Delhommelle J
7486 - 7494	The structure of lithium-ammonia and sodium-ammonia solutions by neutron diffraction Wasse JC, Hayama S, Masmanidis S, Stebbings SL, Skipper NT
7495 - 7503	Glass transition phenomena in the crystalline phase of hexa-substituted benzenes Shahin M, Murthy SSN
7504 - 7518	An improved Polarflex water model Jeon J, Lefohn AE, Voth GA
7519 - 7533	Role of achiral interactions on discrimination in racemates Paci I, Dunford J, Cann NM
7534 - 7543	Ultrafast dichroism spectroscopy of anthracene in solution. IV. Merging of inertial and diffusive motions in toluene Zhang YH, Jiang JW, Berg MA
7544 - 7555	Susceptibility functions for slow relaxation processes in supercooled liquids and the search for universal relaxation patterns Blochowicz T, Tschirwitz C, Benkhof S, Rossler EA
7556 - 7561	Lattice discretization effects on the critical parameters of model nonpolar and polar fluids Moghaddam S, Panagiotopoulos AZ
7562 - 7571	Vibrational energy relaxation rate constants from linear response theory Shi Q, Geva E
7572 - 7577	Exciton self-trapping and formation of diradical intermediates in 5,7-dodecadiyne-1,12-diol bis[phenyl carbamate] (TCDU) crystals at low temperatures Itoh C, Kondoh T, Tanimura K
7578 - 7584	Correlation of electronic and local structure of 4-hydroxy-thiophenol on NaCl(100) and Ag(100) Tegenkamp C, Pfnur H
7585 - 7598	Specifics of freezing of Lennard-Jones fluid confined to molecularly thin layers Vishnyakov A, Neimark AV
7599 - 7609	Identification of oxygen sites at the V2O5(010) surface by core-level electron spectroscopy: Ab initio cluster studies Kolczewski C, Hermann K
7610 - 7613	Dynamical critical exponents of a two-reaction model between monomers da Costa EC, Figueiredo W
7614 - 7621	On the mechanism of adhesion in biological systems Persson BNJ
7622 - 7634	Diffusion-controlled kinetics of carbon nanotube forest growth by chemical vapor deposition Louchev OA, Laude T, Sato Y, Kanda H
7635 - 7643	Two general methods for grand canonical ensemble simulation of molecules with internal flexibility Chempath S, Clark LA, Snurr RQ
7644 - 7650	Conformational disorder and energy migration in MEH-PPV with partially broken conjugation Grage MML, Wood PW, Ruseckas A, Pullerits T, Mitchell W, Burn PL, Samuel IDW, Sundstrom V
7651 - 7657	Direct calculation of the crystal-melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system Davidchack RL, Laird BB
7658 - 7671	Anisotropic coarse-grained statistical potentials improve the ability to identify nativelike protein structures Buchete NV, Straub JE, Thirumalai D
7672 - 7681	Density functional studies of solvation forces in hard sphere polymer solutions confined between adsorbing walls. I. Solvent effects and dependence on surface potential range Forsman J, Woodward CE, Freasier BC
7682 - 7689	Interaction of a spherical particle with linear chains. II. Chains end-grafted at the particle surface Klos J, Pakula T
7690 - 7699	Neutron and x-ray scattering study of fully deuterated poly(3-n.decylpyrrole) Orecchini A, Petrillo C, Ruggeri G, Cagnolati R
7700 - 7713	Fluctuation effects in block copolymer melts Vassiliev ON, Matsen MW
7714 - 7723	Amphiphilic lamellar model systems under dilation and compression: Molecular dynamics study Guo HX, Kremer K