Journal of Chemical Physics

Journal of Chemical Physics, Vol.118, No.3 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (65 articles)

999 - 1002	Time-resolved photoelectron imaging of the photodissociation of I-2(-) Davis AV, Wester R, Bragg AE, Neumark DM
1003 - 1006	Oxygen adsorption on graphite and nanotubes Giannozzi P, Car R, Scoles G
1007 - 1014	A Lorentzian function based spectral filter for calculating the energy of excited bound states in quantum mechanics Vijay A
1015 - 1026	Quasirelativistic theory for the magnetic shielding constant. I. Formulation of Douglas-Kroll-Hess transformation for the magnetic field and its application to atomic systems Fukuda R, Hada M, Nakatsuji H
1027 - 1035	Quasirelativistic theory for magnetic shielding constants. II. Gauge-including atomic orbitals and applications to molecules Fukuda R, Hada M, Nakatsuji H
1036 - 1043	Angular momentum in solid-harmonic-Gaussian integral evaluation Dunlap BI
1044 - 1053	Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers van Faassen M, de Boeij PL, van Leeuwen R, Berger JA, Snijders JG
1054 - 1058	Usefulness of the Colle-Salvetti model for the treatment of the nondynamic correlation Sancho-Garcia JC, Moscardo F
1059 - 1067	A general method for implementing vibrationally adiabatic mixed quantum-classical simulations Thompson WH
1068 - 1073	Local hybrid functionals Jaramillo J, Scuseria GE, Ernzerhof M
1074 - 1084	Self-guided enhanced sampling methods for thermodynamic averages Andricioaei I, Dinner AR, Karplus M
1085 - 1088	Efficient thermal rate constant calculation for rare event systems Corcelli SA, Rahman JA, Tully JC
1089 - 1100	Ab initio molecular dynamics with a continuum solvation model Senn HM, Margl PM, Schmid R, Ziegler T, Blochl PE
1101 - 1109	On the optimization of Gaussian basis sets Petersson GA, Zhong SJ, Montgomery JA, Frisch MJ
1110 - 1118	Method for the ab initio calculation of intermolecular potentials of ionic clusters: Test on Rg-CO+, Rg=He, Ne, Ar Lotrich VF, van der Avoird A
1119 - 1127	Many-body effects in nonadiabatic molecular theory for simultaneous determination of nuclear and electronic wave functions: Ab initio NOMO/MBPT and CC methods Nakai H, Sodeyama K
1128 - 1136	Equation-of-motion coupled cluster method with full inclusion of the connected triple excitations for ionized states: IP-EOM-CCSDT Musial M, Kucharski SA, Bartlett RJ
1137 - 1145	Core shell excitation of 2-propenal (acrolein) at the O 1s and C 1s edges: An experimental and ab initio study Duflot D, Flament JP, Walker IC, Heinesch J, Hubin-Franskin MJ
1146 - 1157	Understanding highly excited states via parametric variations Semparithi A, Charulatha V, Keshavamurthy S
1158 - 1161	Infrared emission spectra of BeH and BeD Shayesteh A, Tereszchuk K, Bernath PF, Colin R
1162 - 1174	The dynamics of the H+D2O -> OD+HD reaction at 2.5 eV: Experiment and theory Brouard M, Burak I, Minayev D, O'Keeffe P, Vallance C, Aoiz FJ, Banares L, Castillo JF, Zhang DH, Collins MA
1175 - 1183	Velocity map imaging of the photodissociation of CF3I: Vibrational energy dependence of the recoil anisotropy Aguirre F, Pratt ST
1184 - 1188	Quantum dynamics study of the isotopic effect on capture reactions: HD, D-2+CH3 Wang DY
1189 - 1195	Ab initio transition state theory calculation of the rate constant for the hydrogen abstraction reaction H2O2+H -> H-2+HO2 Tarchouna Y, Bahri M, Jaidane N, Ben Lakhdar Z, Flament JP
1196 - 1205	Intermolecular vibrations of the hydrogen bonded OH-CO reactant complex Marshall MD, Pond BV, Lester MI
1206 - 1213	Broadband absorption and ab initio results on the CF C-2 Sigma(+)-X-2 Pi system Luque J, Hudson EA, Booth JP, Petsalakis ID
1214 - 1220	Gas-phase detection of the FCO2 radical by millimeter wave and high resolution infrared spectroscopy assisted by ab initio calculations Zelinger Z, Drean P, Walters A, Moreno JRA, Bogey M, Pernice H, von Ahsen S, Willner H, Breidung J, Thiel W, Burger H
1221 - 1229	Infrared cavity ringdown spectroscopy of acid-water clusters: HCl-H2O, DCl-D2O, and DCl-(D2O)(2) Huneycutt AJ, Stickland RJ, Hellberg F, Saykally RJ
1230 - 1241	Study of the benzene center dot N-2 intermolecular potential-energy surface Lee S, Romascan J, Felker PM, Pedersen TB, Fernandez B, Koch H
1242 - 1252	Laser fluorescence excitation spectroscopy of the GeAr van der Waals complex Tao C, Dagdigian PJ
1253 - 1265	Experimental studies of peptide bonds: Identification of the C-7(eq) conformation of the alanine dipeptide analog N-acetyl-alanine N-methylamide from torsion-rotation interactions Lavrich RJ, Plusquellic DF, Suenram RD, Fraser GT, Walker ARH, Tubergen MJ
1266 - 1271	The permanent electric dipole moments of the (B)over-tilde(2)Sigma(+) and (X)over-tilde(2)Sigma(+) states of lanthanum imide, LaNH Steimle TC, Bousquet RR, Merer AJ, Rixon SJ
1272 - 1281	Binding energy, structure, and vibrational spectra of (HCl)(2-6) and (HF)(2-10) clusters by density functional theory Guedes RC, do Couto PC, Cabral BJC
1282 - 1291	Time-resolved photoelectron spectra as probe of excited state dynamics: A full quantum study of the Na2F cluster Heitz MC, Durand G, Spiegelman F, Meier C
1292 - 1300	Calculation of frequency-dependent polarizabilities using the approximate coupled-cluster triples model CC3 Hald K, Pawlowski F, Jorgensen P, Hattig C
1301 - 1311	Influence of hydrodynamic interaction on the diffusion-controlled reaction kinetics of molecules with highly anisotropic reactivity Shushin AI
1312 - 1326	Isomerization and intermolecular solute-solvent interactions of ethyl isocyanate: Ultrafast infrared vibrational echoes and linear vibrational spectroscopy Levinger NE, Davis PH, Behera PK, Myers DJ, Stromberg C, Fayer MD
1327 - 1332	Structure of an inhomogeneous fluid mixture: A new weighted density-functional theory within a perturbative approach Choudhury N, Ghosh SK
1333 - 1340	Ion-water interaction potentials in the semimicroscopic model Dorman VL, Jordan PC
1341 - 1346	Density fluctuation of a van der Waals fluid in supercritical state Nishikawa K, Kusano K, Arai AA, Morita T
1347 - 1355	Ab initio simulation of the two-dimensional vibrational spectrum of dicarbonylacetylacetonato rhodium(I) Moran AM, Dreyer J, Mukamel S
1356 - 1363	Dielectric hole burning in the high frequency wing of supercooled glycerol Duvvuri K, Richert R
1364 - 1377	Photolysis of the OC center dot center dot center dot HONO complex in low temperature matrices: Infrared detection and ab initio calculations of nitrosoformic acid, HOC(O)NO Mielke Z, Olbert-Majkut A, Tokhadze KG
1378 - 1391	Electronic structure of para aminophenoxyl radical in water Tripathi GNR
1392 - 1399	A general expression for the condensation coefficient based on transition state theory and molecular dynamics simulation Nagayama G, Tsuruta T
1400 - 1403	Melting of nanostructured Sn probed by in-situ x-ray diffraction Depero LE, Bontempi E, Sangaletti L, Pagliara S
1404 - 1416	Interacting chain model for poly(ethylene glycol) from first principles - stretching of a single molecule using the transfer matrix approach Livadaru L, Netz RR, Kreuzer HJ
1417 - 1422	Computer simulation of anisotropic diffusion in monolayer films in mica slit pores Su Z, Cushman JH, Curry JE
1423 - 1432	Theoretical calculations of the electroabsorption spectra of perylenetetracarboxylic dianhydride Mazur G, Petelenz P, Slawik M
1433 - 1439	Model for chemical effects in non-steady-state radiation enhanced diffusion of Ti in MgO Lu M, Lupu C, Rabalais JW
1440 - 1452	Derivation of expressions for the spontaneous curvature, mean and Gaussian bending constants of thermodynamically open surfactant monolayers and bilayers Bergstrom M
1453 - 1465	Fluid phase transitions at chemically heterogeneous, nonplanar solid substrates: Surface versus confinement effects Sacquin S, Schoen M, Fuchs AH
1466 - 1478	Inhomogeneous suspensions of rigid rods in flow Dhont JKG, Briels WJ
1479 - 1486	Surface-induced dissociations and reactions of acetonitrile monomer, dimer and trimer ions Mair C, Herman Z, Fedor J, Lezius M, Mark TD
1487 - 1498	Molecular dynamics study of cristobalite silica using a charge transfer three-body potential: Phase transformation and structural disorder Huang LP, Kieffer J
1499 - 1506	High pressure reactivity of solid furan probed by infrared and Raman spectroscopy Ceppatelli M, Santoro M, Bini R, Schettino V
1507 - 1513	Interaction of a spherical particle with linear chains Klos J, Pakula T
1514 - 1520	Quenching of an excitation moving on a flexible polymer Park PJ, Lee S
1521 - 1532	Detailed atomistic Monte Carlo simulation of grafted polymer melts: II. Orientational order and nuclear magnetic resonance spectra Daoulas KC, Mavrantzas VG, Photinos DJ
1533 - 1540	Efficient generation of low-energy folded states of a model protein Gordon HL, Kwan WK, Gong C, Larrass S, Rothstein SM
1541 - 1549	Fluid demixing in colloid-polymer mixtures: Influence of polymer interactions Schmidt M, Denton AR, Brader JM
1550 - 1556	Photophysics of thiophene based polymers in solution: The role of nonradiative decay processes de Melo JS, Burrows HD, Svensson M, Andersson MR, Monkman AP
1557 - 1570	Generating strange magnetic and dielectric interactions: Classical molecules and particle foams Martin JE, Anderson RA, Williamson RL
1571 - 1572	Comment on "Classical polarizable force fields parametrized from ab initio calculations" [J. Chem. Phys. 117, 1416 (2002)] Chelli R, Procacci P
1573 - 1574	Transition strengths and potential curves for the valence transitions in Br-2 from a reanalysis of the ultraviolet-visible absorption at low resolution (vol 115, pg 10417, 2001) Tellinghuisen J