Journal of Chemical Physics

Journal of Chemical Physics, Vol.115, No.1 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (66 articles)

1 - 4	On the photoelectron spectrum of p-benzoquinone Stanton JF, Sattelmeyer KW, Gauss J, Allan M, Skalicky T, Bally T
5 - 6	Direct observation of "dynamic" chirality by Coulomb explosion imaging Kitamura T, Nishide T, Shiromaru H, Achiba Y, Kobayashi N
7 - 10	O(D-1) reaction with cyclopropane: Evidence of O atom insertion into the C-C bond Shu J, Lin JJ, Wang CC, Lee YT, Yang XM, Nguyen TL, Mebel AM
11 - 14	Augmented Lagrangian method for order-N electronic structure Adhikari S, Baer R
15 - 25	Self-consistent solution of Dyson's equation up to second order for atomic systems Van Neck D, Peirs K, Waroquier M
26 - 42	Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory Patchkovskii S, Autschbach J, Ziegler T
43 - 49	Comparison of thermostatting mechanisms in NVT and NPT simulations of decane under shear Delhommelle J, Evans DJ
50 - 61	A new approach to the problem of noniterative corrections within the coupled-cluster framework Meissner L, Bartlett RJ
62 - 72	The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution Vreven T, Mennucci B, da Silva CO, Morokuma K, Tomasi J
73 - 89	Diffusion-limited reaction in one dimension: Paired and unpaired nucleation Habib S, Lindenberg K, Lythe G, Molina-Paris C
90 - 102	Symmetry-breaking and near-symmetry-breaking in three-electron-bonded radical cations Braida B, Lauvergnat D, Hiberty PC
103 - 114	Low lying vibrational excitation energies from equilibrium path integral simulations Ramirez R, Lopez-Ciudad T
115 - 123	Compton scattering and the character of the hydrogen bond in ice I-h Romero AH, Silvestrelli PL, Parrinello M
124 - 132	Vibrational and collisional energy effects in the reaction of ammonia ions with methylamine Flad JE, Everest MA, Poutsma JC, Zare RN
133 - 138	Torsional analyses of trans-2-butene and propene cations: A comparative investigation of two prototypical ions with different degrees of symmetry Burrill AB, Johnson PM
139 - 148	Optimal generalized internal vibrational coordinates and potential energy surface for the ground electronic state of SO2 Zuniga J, Bastida A, Requena A
149 - 157	Spectroscopy and photodissociation of ClF in rare gas solids Bargheer M, Dietrich P, Schwentner N
158 - 165	Exponentially correlated Gaussian functions in variational calculations. Momentum space properties of the ground state helium dimer Komasa J
166 - 173	The infrared spectra of OCS+ and OCS- trapped in solid neon Lugez CL, Thompson WE, Jacox ME
174 - 178	Ab initio potential-energy surfaces for the reactions OH+H-2 <-> H2O+H Yang MH, Zhang DH, Collins MA, Lee SY
179 - 183	Comparison of near-threshold reactivity of ground-state and spin-orbit excited chlorine atoms with methane Kim ZH, Alexander AJ, Bechtel HA, Zare RN
184 - 194	Configuration interaction study of singlet excited state of thiophene and its cyano derivative oligomers Chakraborty D, Lagowski JB
195 - 203	Ab initio study of the CH3+O-2 reaction: Kinetics, mechanism and product branching probabilities Zhu R, Hsu CC, Lin MC
204 - 216	Photodissociating methyl vinyl ether to calibrate O+ethylene product branching and to test propensity rules for product channel electronic accessibility Morton ML, Szpunar DE, Butler LJ
217 - 224	Vibrational state distribution and relaxation of vinoxy radicals Su HM, Bersohn R
225 - 235	Probing nuclear quadrupole interactions in the rotationally resolved S-1 <- S-0 electronic spectrum of 2-chloronaphthalene Plusquellic DF, Davis SR, Jahanmir F
236 - 244	Preparation and monitoring of high-ground-state vibrational wavepackets by femtosecond coherent anti-Stokes Raman scattering Pinkas I, Knopp G, Prior Y
245 - 248	Assignment of the excess absorption underlying the Schumann-Runge bands of molecular oxygen Lewis BR, Gibson ST, Roberts EH
249 - 256	The rovibrational structure of the Ar-CO complex from a model interaction potential Gianturco FA, Paesani F
257 - 263	Vibrational and rotational energy transfer in collisions of vibrationally excited HF molecules with Ar atoms Krems RV, Nordholm S
264 - 269	Single- and double-photoionization cross sections of sulfur dioxide (SO2) and ionic fragmentation of SO2+ and SO22+ Masuoka T
270 - 276	Experimental determination of phenol (CH3F)(1) complex binding energies in the S-0, S-1, and I-0 states and comparison with ab initio calculations Longarte A, Fernandez JA, Unamuno I, Basterrechea F, Castano F
277 - 284	Control of the fragmentation of excited ammonia clusters by femtosecond infrared laser pulses Farmanara P, Stert V, Ritze HH, Radloff W, Hertel IV
285 - 296	Theoretical formulation for electron transfer coupled to multiple protons: Application to amidinium-carboxylate interfaces Rostov I, Hammes-Schiffer S
297 - 309	Polarization-selective third-order spectroscopy of coupled vibronic states Golonzka O, Tokmakoff A
310 - 316	Application of scaled nucleation theory to metallic vapor condensation Martinez DM, Ferguson FT, Heist RH, Nuth JA
317 - 330	Two-dimensional ultrafast infrared vibrational echo studies of solute-solvent interactions and dynamics Thompson DE, Merchant KA, Fayer MD
331 - 338	High pressure neutron diffraction on fluid propane and a mixture of propane and methane Pfleiderer T, Bertagnolli H, Todheide K, Soper AK
339 - 343	Hydrophobic hydration of argon at high temperatures Sullivan DM, Neilson GW, Fischer HE
344 - 348	Static and dynamic properties of stretched water Netz PA, Starr FW, Stanley HE, Barbosa MC
349 - 356	Theoretical study of the protolytic dissociation of HCl in water clusters Milet A, Struniewicz C, Moszynski R, Wormer PES
357 - 384	Symmetry principles in the nuclear magnetic resonance of spinning solids: Heteronuclear recoupling by generalized Hartmann-Hahn sequences Brinkmann A, Levitt MH
385 - 394	Melting and crystallization in Ni nanoclusters: The mesoscale regime Qi Y, Cagin T, Johnson WL, Goddard WA
395 - 401	Instantaneous normal mode analysis of liquid methanol Garberoglio G, Vallauri R
402 - 409	Rotational echo double resonance in ISN spin networks: Deconvolution of multiple dipole-dipole couplings Liivak O, Zax DB
410 - 421	A lifetime distribution study on the incoherent excitation transfer in systems with static disorder: Multiparticle approximations Mollay B
422 - 432	A mode-coupling approach to the attractive interaction effect on the solute diffusion in liquids Yamaguchi T, Matubayasi N, Nakahara M
433 - 445	Calculation of transmission coefficients at nonideal semiconductor interfaces characterized by a spatial distribution of barrier heights Lonergan MC, Jones FE
446 - 453	Modification of diffusion coefficients in MgO(100) through the chemical properties of implanted ions Lu M, Lupu C, Lee SM, Rabalais JW
454 - 465	Density functional studies on the adsorption and decomposition of SO2 on Cu(100) Rodriguez JA, Ricart JM, Clotet A, Illas F
466 - 471	Electronic structure of a copper(III) compound Klimkans A, Larsson S
472 - 476	A multiple-quantum nuclear magnetic resonance study of interstitial Li clusters in LixC60 Tomaselli M, Meier BH, Ricco M, Shiroka T, Sartori A
477 - 481	Dynamics of the O induced reconstruction of the Rh(110) surface: A scanning tunnelling microscopy study Africh C, Esch F, Comelli G, Rosei R
482 - 491	Sticking of HCl to ice at hyperthermal energies: Dependence on incidence energy, incidence angle, and surface temperature Al-Halabi A, Kleyn AW, Kroes GJ
492 - 508	Theoretical calculation for the multiplet structure of the tetrahedrally coordinated Cr4+ in Y3Al5O12 Ishii T, Ogasawara K, Adachi H, Tanaka I
509 - 518	On the role of electrostatics in the heterolytic splitting of covalent bonds at defective oxide surfaces D'Ercole A, Ferrari AM, Pisani C
519 - 523	Freezing out a Fermi resonance: A temperature dependence study of the low-energy modes of CO on Pt(111) Engstrom U, Ryberg R
524 - 529	Interaction of the small carboxylic acids CH3COOH and C2H5COOH with Pt(111) studied with helium atom scattering Graham AP
530 - 539	Dilational rheology of Langmuir polymer monolayers: Poor-solvent conditions Monroy F, Rivillon S, Ortega F, Rubio RG
540 - 551	Multicomponent mixture of charged hard-sphere chain molecules in the polymer mean-spherical approximation Kalyuzhnyi YV, Cummings PT
552 - 559	Molecular dynamics study of polymer melt confined between walls Aoyagi T, Takimoto J, Doi M
560 - 566	Molecular dynamics studies on local ordering in amorphous polyethylene Koyama A, Yamamoto T, Fukao K, Miyamoto Y
567 - 574	Giant charge inversion of a macroion due to multivalent counterions and monovalent coions: Molecular dynamics study Tanaka M, Grosberg AY
575 - 579	Nucleation of the crystalline phase of proteins in the presence of semidilute nonadsorbing polymer Sear RP
580 - 600	Effect of amphiphilic block copolymers on the structure and phase behavior of oil-water-surfactant mixtures Endo H, Mihailescu M, Monkenbusch M, Allgaier J, Gompper G, Richter D, Jakobs B, Sottmann T, Strey R, Grillo I
601 - 607	Nonfreezing water confined in water layer of multilamellar L-alpha, distearoyl phosphatidylcholine in temperature range between 0 degrees C and-190 degrees C Utoh S