Journal of Chemical Physics

Journal of Chemical Physics, Vol.113, No.18 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (81 articles)

7723 - 7727	Pinning of size-selected Ag clusters on graphite surfaces Carroll SJ, Pratontep S, Streun M, Palmer RE, Hobday S, Smith R
7728 - 7730	Crossed-beam velocity map imaging of collisional autoionization processes Delmdahl RF, Bakker BLG, Parker DH
7731 - 7734	A new complete basis set model (CBS-QB3) study on the possible intermediates in chemiluminescence Zhang Y, Zeng XR, You XZ
7735 - 7745	Two interacting electrons in a box: An exact diagonalization study Alavi A
7746 - 7755	Two-dimensional vibrational spectroscopy. VII. Investigation of the vibronic and vibrational couplings by using novel triply resonant two-dimensional vibrational spectroscopies Cho MH
7756 - 7764	From molecules to solids with the DMol(3) approach Delley B
7765 - 7772	Triplet excitation energies in the coupled cluster singles and doubles model using an explicit triplet spin coupled excitation space Hald K, Hattig C, Jorgensen P
7773 - 7778	On the performance of diagrammatic complete active space perturbation theory Choe YK, Finley JP, Nakano H, Hirao K
7779 - 7785	An efficient finite field approach for calculating static electric polarizabilities of periodic systems Kudin KN, Scuseria GE
7786 - 7789	The higher-order Douglas-Kroll transformation Nakajima T, Hirao K
7790 - 7798	Ab initio calculations of molecular resonant photoemission spectra Carravetta V, Agren H, Vahtras O, Jensen HJA
7799 - 7808	Approximating the basis set dependence of coupled cluster calculations: Evaluation of perturbation theory approximations for stable molecules Dunning TH, Peterson KA
7809 - 7817	Absolute entropies from molecular dynamics simulation trajectories Schafer H, Mark AE, van Gunsteren WF
7818 - 7829	Rigorous algorithm for the electron repulsion integral over the generally contracted solid harmonic Gaussian-type orbitals Ishida K
7830 - 7837	Rotational coherence spectroscopy of para-cyclohexylaniline by stimulated Raman-induced fluorescence depletion and stimulated emission pumping Weichert A, Riehn C, Brutschy B
7838 - 7844	Off-resonant vibrational excitation: Orientational dependence and spatial control of photofragments Machholm M, Henriksen NE
7845 - 7852	Theoretical approach to photochromism of aromatic Schiff bases: A minimal chromophore salicylidene methylamine Zgierski MZ, Grabowska A
7853 - 7866	Electronic excitation spectra of furan and pyrrole: Revisited by the symmetry adapted cluster-configuration interaction method Wan J, Meller J, Hada M, Ehara M, Nakatsuji H
7867 - 7873	A theoretical study of the CuO3 species Deng K, Yang JL, Zhu QS
7874 - 7878	Prediction of a weakly bound excited state in the He-4(2)-Li-7 molecule Delfino A, Frederico T, Tomio L
7879 - 7884	Double-contact ion-molecule binding: Infrared characterization of the ionic H bonds to formic acid in the I-center dot HCOOH complex Robertson WH, Kelley JA, Johnson MA
7885 - 7890	The vibrational energy pattern in acetylene (VI): Inter- and intrapolyad structures Zhilinskii BI, El Idrissi MI, Herman M
7891 - 7900	Microwave spectra, density functional theory calculations and molecular structure of acetylenemethyldioxorhenium Kukolich SG, Drouin BJ, Indris O, Dannemiller JJ, Zoller JP, Herrmann WA
7901 - 7910	Predictions of rotation-vibration effects in time-resolved photoelectron angular distributions Althorpe SC, Seideman T
7911 - 7918	On the initial steps in the decomposition of energetic materials from excited electronic states Im HS, Bernstein ER
7919 - 7927	Theoretical study of the electronic states of platinum trimer (Pt-3) Majumdar D, Dai DG, Balasubramanian K
7928 - 7938	Theoretical study of electronic states of platinum pentamer (Pt-5) Majumdar D, Dai DG, Balasubramanian K
7939 - 7944	Measurement of the hyperfine structure in low-l, high-n Rydberg states of ortho H-2 by millimeter wave spectroscopy Osterwalder A, Seiler R, Merkt F
7945 - 7954	Ultraviolet/infrared-double resonance spectroscopy and ab initio calculations on the indole(+) and indole(H2O)(1)(+) cations Unterberg C, Jansen A, Gerhards M
7955 - 7962	Direct determination of molecular constants from rovibronic spectra with genetic algorithms Hageman JA, Wehrens R, de Gelder R, Meerts WL, Buydens LMC
7963 - 7970	High level ab initio studies on the excited states of HOCO radical Li YM, Francisco JS
7971 - 7975	Explicit core-hole localization and relaxation effects in the calculation of inner-shell spectrum of C2H4 Rocha AB, Bielschowsky CE
7976 - 7981	High level ab initio molecular orbital theory study of the structure, vibrational spectrum, stability, and low-lying excited states of HOONO Li YM, Francisco JS
7982 - 7987	Probing the new bond in the vibrationally controlled bimolecular reaction of O with HOD(4 nu(OH)) Pfeiffer JM, Woods E, Metz RB, Crim FF
7988 - 7999	Pulsed field ionization-photoelectron bands for CO2+(A (2)Pi(u) and B (2)Sigma(+)(u)) in the energy range of 17.2-19.0 eV: An experimental and theoretical study Liu JB, Hochlaf M, Ng CY
8000 - 8008	Vibrationally autoionizing Rydberg clusters: Spectroscopy and dynamics of pyrazine-Ar and -Xe clusters Fujii A, Kitamura Y, Mikami N
8009 - 8014	Coupled-cluster calculations on ferrocene and its protonated derivatives: Towards the final word on the mechanism of protonation of ferrocene? Mayor-Lopez MJ, Luthi HP, Koch H, Morgantini PY, Weber J
8015 - 8025	Relativistic and correlated all-electron calculations on the ground and excited states of AgH and AuH Witek HA, Nakijima T, Hirao K
8026 - 8035	Reaction cross section for incorporation of ND3 into NH4+(NH3)(n-1) (n=3-9) at very low energy collision Orii T, Okada Y, Takeuchi K, Ichihashi M, Kondow T
8036 - 8046	The local structure in liquid methylamine and methylamine-water mixtures Kusalik PG, Bergman D, Laaksonen A
8047 - 8058	Symmetry breaking and spectra of diphenyloctatetraene in n-alkanes Walser D, Zumofen G, Plakhotnik T
8059 - 8069	Methanol-pyridine complexes trapped in argon and nitrogen matrices: Infrared induced isomerization and theoretical calculations Coussan S, Brenner V, Perchard JP, Zheng WQ
8070 - 8079	A study of the condensed phases and solid-solid phase transition in toluene: A Monte Carlo investigation Kumar AVA, Yashonath S, Chaplot SL
8080 - 8084	Thermal conductivity of molecular fluids from molecular dynamics simulations: Application of a new imposed-flux method Bedrov D, Smith GD
8085 - 8092	Stable stratification alteration in a thermal diffusion cloud chamber Schaeffer N, Utheza F, Garnier F, Lauriat G
8093 - 8100	H3O+/Cl- ion-pair formation in high-temperature aqueous solutions Chialvo AA, Cummings PT, Simonson JM
8101 - 8112	A theoretical study of the electronic spectrum of water Christiansen O, Nymand TM, Mikkelsen KV
8113 - 8124	Chirped pulse excitation in condensed phases involving intramolecular modes studied by double-sided Feynman diagrams for fast optical dephasing Fainberg BD, Narbaev V
8125 - 8137	Computer simulation studies of aqueous sodium chloride solutions at 298 K and 683 K Koneshan S, Rasaiah JC
8138 - 8141	Phase transitions of deuterated CO(NH2)(2) under pressure Gora D, Parlinski K
8142 - 8148	Free energy of the Lennard-Jones solid van der Hoef MA
8149 - 8153	Calculation of the compressibilities of hard-sphere fluids from the radial free space distribution function and its application to sound velocity Yoon BJ, Ohr YG
8154 - 8160	Transition path sampling of cavitation between molecular scale solvophobic surfaces Bolhuis PG, Chandler D
8161 - 8167	Reorientational motion of the HS- ions in hydrogensulfides of alkali metals (NaHS, KHS, RbHS): A quasielastic neutron scattering study Haarmann F, Jacobs H, Asmussen B, Noldeke C, Kearley GJ, Combet J
8168 - 8174	Efficiency of encounter-controlled reaction between diffusing reactants in a finite lattice Kozak JJ, Nicolis C, Nicolis G
8175 - 8182	The valence band structures of BeO, MgO, and CaO Sashin VA, Dorsett HE, Bolorizadeh MA, Ford MJ
8183 - 8186	The architecture of fibronectin at surfaces Guemouri L, Ogier J, Zekhnini Z, Ramsden JJ
8187 - 8193	Molecular dynamic simulation of the interaction, at high energy, between the N-2 molecule and polyethylene Duffour E
8194 - 8199	A comparison of Kohler activation with nucleation for NaCl-H2O Mirabel P, Reiss H, Bowles RK
8200 - 8205	A theory for the deliquescence of small particles Mirabel P, Reiss H, Bowles RK
8206 - 8211	Particle number fluctuations in a membrane channel Bezrukov SM, Berezhkovskii AM, Pustovoit MA, Szabo A
8212 - 8224	Critical analysis of the apoferritin adsorption at solid-liquid interfaces in the framework of a particular adsorption model Lavalle P, Gergely C, Lustig A, Ball V
8225 - 8236	Structure, thermodynamics, and transition kinetics of nonadecylcyclohexane Sirota EB, Herhold AB, Varma-Nair M
8237 - 8248	Theoretical investigation of the initial reaction of the NO decomposition on the Si (100) (2x1) reconstructed surface Korkin AA, Demkov AA, Tanpipat N, Andzelm J
8249 - 8252	The atomic scale origin of wear on mica and its contribution to friction Kopta S, Salmeron M
8253 - 8259	Spreading of liquids on gel surfaces Szabo D, Akiyoshi S, Matsunaga T, Gong JP, Osada Y, Zrinyi M
8260 - 8265	Penetration depth of energetic F atoms from F-2 dissociation in layered rare gas samples Dickgiesser M, Schwentner N
8266 - 8275	Temperature dependence of the electronic properties of K3C60 and K4C60 single-phase films investigated by means of electron spectroscopies Goldoni A, Sangaletti L, Friedmann SL, Shen ZX, Peloi M, Parmigiani F, Comelli G, Paolucci G
8276 - 8282	Surface plasmon enhanced substrate mediated photochemistry on roughened silver Kidd RT, Lennon D, Meech SR
8283 - 8289	Helium scattering structure analyses of the chemisorbed hydrogen phases on Co(10(1)over-bar0) Patting M, Farias D, Rieder KH
8290 - 8299	Classical theory of molecule-surface scattering: Application to C2H2 scattering from LiF Zhang HW, Manson JR
8300 - 8312	The effect of corrugation on the quantum dynamics of dissociative and diffractive scattering of H-2 from Pt(111) Pijper E, Kroes GJ, Olsen RA, Baerends EJ
8313 - 8318	Weak-to-strong penetration transition of macromolecules into a slit in theta solvent Cifra P, Bleha T, Wang Y, Teraoka I
8319 - 8328	Sequencing of folding events in Go-type proteins Hoang TX, Cieplak M
8329 - 8336	Symmetry and designability for lattice protein models Wang TR, Miller J, Wingreen NS, Tang C, Dill KA
8337 - 8347	Phase diagrams of polydisperse van der Waals fluids Bellier-Castella L, Xu H, Baus M
8348 - 8361	The effect of shear flow on morphology and rheology of phase separating binary mixtures Zhang ZL, Zhang HD, Yang YL
8362 - 8367	Nonmonotonic depletion of phase separation under strong supercooling Hecht I, Gitterman M
8368 - 8380	Concentration-dependent sedimentation of colloidal rods Dogic Z, Philipse AP, Fraden S, Dhont JKG
8381 - 8389	On the reliability of mean-field methods in polymer statistical mechanics Tsonchev S, Coalson RD, Chern SS, Duncan A
8390 - 8390	Infrared study of water-benzene mixtures at high temperatures and pressures in the two- and one-phase regions (vol 113, pg 1942, 2000) Furutaka S, Ikawa S