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(2003, September) The Journal of Chemical Physics Vol. 119 (12) AIP Publishing

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Reference TypeJournal (issue)
JournalThe Journal of Chemical Physics
Year2003 (September)Volume119
Issue<   12   >
PublisherAIP Publishing
Mindat Ref. ID2279002Long-form Identifiermindat:1:5:2279002:0
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Full Reference(2003, September) The Journal of Chemical Physics Vol. 119 (12) AIP Publishing
Plain Text(2003, September) The Journal of Chemical Physics Vol. 119 (12) AIP Publishing
In(2003) The Journal of Chemical Physics Vol. 119. AIP Publishing

Contains

Christiansen, Ove (2003) Mþller–Plesset perturbation theory for vibrational wave functions. The Journal of Chemical Physics, 119 (12). 5773-5781 doi:10.1063/1.1601593
Troisi, Alessandro, Nitzan, Abraham, Ratner, Mark A. (2003) A rate constant expression for charge transfer through fluctuating bridges. The Journal of Chemical Physics, 119 (12). 5782-5788 doi:10.1063/1.1601600
Howard, I. A., March, N. H. (2003) Corrections to Slater exchange potential in terms of Dirac idempotent density matrix: With an approximate application to Be-like positive atomic ions for large atomic number. The Journal of Chemical Physics, 119 (12). 5789-5794 doi:10.1063/1.1603711
Balzer, Birgit, Dilthey, Stefan, Stock, Gerhard, Thoss, Michael (2003) Quasiclassical and semiclassical wave-packet dynamics in periodic potentials. The Journal of Chemical Physics, 119 (12). 5795-5804 doi:10.1063/1.1601219
Kendrick, Brian K. (2003) A new method for solving the quantum hydrodynamic equations of motion. The Journal of Chemical Physics, 119 (12). 5805-5817 doi:10.1063/1.1601217
Cammi, Roberto, Frediani, Luca, Mennucci, Benedetta, Ruud, Kenneth (2003) Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution. The Journal of Chemical Physics, 119 (12). 5818-5827 doi:10.1063/1.1603728
Schenter, Gregory K., Garrett, Bruce C., Truhlar, Donald G. (2003) Generalized transition state theory in terms of the potential of mean force. The Journal of Chemical Physics, 119 (12). 5828-5833 doi:10.1063/1.1597477
McGrane, S. D., Shreve, A. P. (2003) Temperature-dependent Raman spectra of triaminotrinitrobenzene: Anharmonic mode couplings in an energetic material. The Journal of Chemical Physics, 119 (12). 5834-5841 doi:10.1063/1.1601601
Minns, R. S., Verlet, J. R. R., Watkins, L. J., Fielding, H. H. (2003) Observation and control of dissociating and autoionizing Rydberg electron wave packets in NO. The Journal of Chemical Physics, 119 (12). 5842-5847 doi:10.1063/1.1603218
Lakin, Matthew J., Troya, Diego, Schatz, George C., Harding, Lawrence B. (2003) A quasiclassical trajectory study of the reaction OH+CO→H+CO2. The Journal of Chemical Physics, 119 (12). 5848-5859 doi:10.1063/1.1602061
Aoiz, F. J., Verdasco, J. E., Herrero, V. J., SĂĄez RĂĄbanos, V., Alexander, M. A. (2003) Attractive and repulsive interactions in the inelastic scattering of NO by Ar: A comparison between classical trajectory and close-coupling quantum mechanical results. The Journal of Chemical Physics, 119 (12). 5860-5866 doi:10.1063/1.1603223
Lin, Shi Ying, Guo, Hua (2003) Exact quantum mechanical calculations of rovibrational energy levels of hydrogen peroxide (HOOH). The Journal of Chemical Physics, 119 (12). 5867-5873 doi:10.1063/1.1602065
Tokue, Ikuo, Yamasaki, Katsuyoshi, Nanbu, Shinkoh (2003) He*(2 3S) Penning ionization of H2S. I. Theoretical Franck–Condon factors for the H2S(X̃ 1A1,vâ€Č=0)→H2S+(X̃ 2B1,Ã 2A1) ionization and H2S+(ÖX̃) transition. The Journal of Chemical Physics, 119 (12). 5874-5881 doi:10.1063/1.1602063
Tokue, Ikuo, Yamasaki, Katsuyoshi, Nanbu, Shinkoh (2003) He*(2 3S) penning ionization of H2S. II. Formation of the SH+(A 3Π) and H2S+(Ã 2A1) ions. The Journal of Chemical Physics, 119 (12). 5882-5888 doi:10.1063/1.1602064
Balasubramanian, K., Siekhaus, Wigbert J., McLean, William (2003) Potential energy surfaces for the uranium hydriding reaction. The Journal of Chemical Physics, 119 (12). 5889-5900 doi:10.1063/1.1601591
Geppert, Dorothee, Hofmann, Angelika, de Vivie-Riedle, Regina (2003) Control of a collision complex via a conical intersection. The Journal of Chemical Physics, 119 (12). 5901-5906 doi:10.1063/1.1603221
Kisiel, Z., Pietrewicz, B. A., Desyatnyk, O., PszczóƂkowski, L., Struniewicz, I., Sadlej, J. (2003) Structure and properties of the weakly bound cyclic trimer (H2O)2HBr observed by rotational spectroscopy. The Journal of Chemical Physics, 119 (12). 5907-5917 doi:10.1063/1.1602067
Östmark, Henric, Wallin, Sara, Hore, Nathan, Launila, Olli (2003) Raman spectra of P4 at low temperatures. The Journal of Chemical Physics, 119 (12). 5918-5922 doi:10.1063/1.1602062
Joyeux, M., Jost, R., Lombardi, M. (2003) An effective model for the X 2A1–A 2B2 conical intersection in NO2. The Journal of Chemical Physics, 119 (12). 5923-5932 doi:10.1063/1.1601602
Bach, Andreas, Tanner, Christian, Manca, Carine, Frey, Hans-Martin, Leutwyler, Samuel (2003) Ground- and excited state proton transfer and tautomerization in 7-hydroxyquinoline⋅(NH3)n clusters: Spectroscopic and time resolved investigations. The Journal of Chemical Physics, 119 (12). 5933-5942 doi:10.1063/1.1603740
Yencha, Andrew J., Baltzer, Peter, Cormack, Andrew J., Li, Yan, Liebermann, Heinz-Peter, Alekseyev, Aleksey B., Buenker, Robert J. (2003) High-resolution photoelectron spectroscopy of HI and DI: Experimental and theoretical analysis of the A 2Σ+ ion system. The Journal of Chemical Physics, 119 (12). 5943-5948 doi:10.1063/1.1603735
Wan, Jian, Fournier, RenĂ© (2003) Why is Al11B2− not a magic number in TOF-MS?. The Journal of Chemical Physics, 119 (12). 5949-5954 doi:10.1063/1.1603217
Valiev, M., Bylaska, E. J., Weare, J. H. (2003) Calculations of the electronic structure of 3d transition metal dimers with projector augmented plane wave method. The Journal of Chemical Physics, 119 (12). 5955-5964 doi:10.1063/1.1602694
Boese, A. Daniel, Chandra, Amalendu, Martin, Jan M. L., Marx, Dominik (2003) From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia. The Journal of Chemical Physics, 119 (12). 5965-5980 doi:10.1063/1.1599338
Metropoulos, Aristophanes, Papakondylis, Aristotle, Mavridis, Aristides (2003) Ab initioinvestigation of the ground state properties of PO, PO+, and PO−. The Journal of Chemical Physics, 119 (12). 5981-5987 doi:10.1063/1.1599341
Bast, Radovan, Schwerdtfeger, Peter (2003) The accuracy of density functionals for electric field gradients. Test calculations for ScX, CuX and GaX (X=F, Cl, Br, I, H and Li). The Journal of Chemical Physics, 119 (12). 5988-5994 doi:10.1063/1.1597674
Chaudhuri, Rajat K., Freed, Karl F. (2003) A critical analysis of the ground and excited electronic states of transition metal nitrides using the relativistic effective Hamiltonian method. The Journal of Chemical Physics, 119 (12). 5995-6002 doi:10.1063/1.1600432
Cole, John P., Balint-Kurti, Gabriel G. (2003) A statistical,ab initio, quantum mechanical study of the photolysis and final state distributions of singlet ketene. The Journal of Chemical Physics, 119 (12). 6003-6016 doi:10.1063/1.1601603
Feltham, Emma J., Qadiri, Rafay H., Cottrill, Emily E. H., Cook, Phillip A., Cole, John P., Balint-Kurti, Gabriel G., Ashfold, Michael N. R. (2003) Ketene photodissociation in the wavelength range 193–215 nm: The H atom production channel. The Journal of Chemical Physics, 119 (12). 6017-6031 doi:10.1063/1.1601604
Comez, Lucia, Fioretto, Daniele, Scarponi, Filippo, Monaco, Giulio (2003) Density fluctuations in the intermediate glass-former glycerol: A Brillouin light scattering study. The Journal of Chemical Physics, 119 (12). 6032-6043 doi:10.1063/1.1601608
Rodriguez, Javier, Skaf, Munir S., Laria, Daniel (2003) Solvation of excess electrons in supercritical ammonia. The Journal of Chemical Physics, 119 (12). 6044-6052 doi:10.1063/1.1601215
Kum, Oyeon, Ree, Francis H., Stuart, Steven J., Wu, Christine J. (2003) Molecular dynamics investigation on liquid–liquid phase change in carbon with empirical bond-order potentials. The Journal of Chemical Physics, 119 (12). 6053-6056 doi:10.1063/1.1601216
Turner, C. Heath, Gubbins, Keith E. (2003) Effects of supercritical clustering and selective confinement on reaction equilibrium: A molecular simulation study of the esterification reaction. The Journal of Chemical Physics, 119 (12). 6057-6067 doi:10.1063/1.1602691
Kritayakornupong, Chinapong, Plankensteiner, Kristof, Rode, Bernd M. (2003) Structural and dynamical properties of Co(III) in aqueous solution: Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation. The Journal of Chemical Physics, 119 (12). 6068-6072 doi:10.1063/1.1601606
DeVane, Russell, Ridley, Christina, Space, Brian, Keyes, T. (2003) A time correlation function theory for the fifth order Raman response function with applications to liquid CS2. The Journal of Chemical Physics, 119 (12). 6073-6082 doi:10.1063/1.1601607
Yoo, S., Lei, Y. A., Zeng, X. C. (2003) Effect of polarizability of halide anions on the ionic solvation in water clusters. The Journal of Chemical Physics, 119 (12). 6083-6091 doi:10.1063/1.1601609
Wierzchowski, Scott J., Kofke, David A. (2003) Hydrogen fluoride phase behavior and molecular structure: Ab initio derived potential models. The Journal of Chemical Physics, 119 (12). 6092-6099 doi:10.1063/1.1602068
Shebanova, Olga N., Lazor, Peter (2003) Vibrational modeling of the thermodynamic properties of magnetite (Fe3O4) at high pressure from Raman spectroscopic study. The Journal of Chemical Physics, 119 (12). 6100-6110 doi:10.1063/1.1602072
Olea, David, Faure, Chrystel (2003) Quantitative study of the encapsulation of glucose oxidase into multilamellar vesicles and its effect on enzyme activity. The Journal of Chemical Physics, 119 (12). 6111-6118 doi:10.1063/1.1601598
Zhang, F. S., Lynden-Bell, R. M. (2003) Temperature and solvent dependence of vibrational relaxation of tri-iodide: A simulation study. The Journal of Chemical Physics, 119 (12). 6119-6131 doi:10.1063/1.1603718
Yoshida, Koji, Yamaguchi, Toshio, Adachi, Tomohiro, Otomo, Toshiya, Matsuo, Daisuke, Takamuku, Toshiyuki, Nishi, Nobuyuki (2003) Structure and dynamics of hexafluoroisopropanol-water mixtures by x-ray diffraction, small-angle neutron scattering, NMR spectroscopy, and mass spectrometry. The Journal of Chemical Physics, 119 (12). 6132-6142 doi:10.1063/1.1602070
Ordejón, Belén, Seijo, Luis, Barandiarån, Zoila (2003) Quantum chemical study of the lanthanide bond length contraction on Ln3+-doped Cs2NaYCl6 crystals (Ln=Ce to Lu). The Journal of Chemical Physics, 119 (12). 6143-6149 doi:10.1063/1.1602692
Jeffrey, Kenneth R., Richert, Ranko, Duvvuri, Kalyan (2003) Dielectric hole burning: Signature of dielectric and thermal relaxation time heterogeneity. The Journal of Chemical Physics, 119 (12). 6150-6156 doi:10.1063/1.1603730
Pontoni, D., Finet, S., Narayanan, T., Rennie, A. R. (2003) Interactions and kinetic arrest in an adhesive hard-sphere colloidal system. The Journal of Chemical Physics, 119 (12). 6157-6165 doi:10.1063/1.1601605
Schmelzer, JĂŒrn W. P., Baidakov, Vladimir G., Boltachev, Grey Sh. (2003) Kinetics of boiling in binary liquid–gas solutions: Comparison of different approaches. The Journal of Chemical Physics, 119 (12). 6166-6183 doi:10.1063/1.1602066
Hardy, Edme H., MĂŒller, Markus G., Vogt, Patrick S., Bratschi, Christoph, Kirchner, Barbara, Huber, Hanspeter, Searles, Debra J. (2003) How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study. The Journal of Chemical Physics, 119 (12). 6184-6193 doi:10.1063/1.1602071
Souda, R., Kawanowa, H., Kondo, M., Gotoh, Y. (2003) Hydrogen bonding between water and methanol studied by temperature-programmed time-of-flight secondary ion mass spectrometry. The Journal of Chemical Physics, 119 (12). 6194-6200 doi:10.1063/1.1602055
Amy, Fabrice, Chabal, Yves J. (2003) Interaction of H, O2, and H2O with 3C-SiC surfaces. The Journal of Chemical Physics, 119 (12). 6201-6209 doi:10.1063/1.1602052
Miron, Radu A., Fichthorn, Kristen A. (2003) Accelerated molecular dynamics with the bond-boost method. The Journal of Chemical Physics, 119 (12). 6210-6216 doi:10.1063/1.1603722
Babin, V., Ciach, A. (2003) Response of the bicontinuous cubic D phase in amphiphilic systems to compression or expansion. The Journal of Chemical Physics, 119 (12). 6217-6231 doi:10.1063/1.1602060
Gao, Shiwu, Hahn, J. R., Ho, W. (2003) Adsorption induced hydrogen bonding by CH group. The Journal of Chemical Physics, 119 (12). 6232-6236 doi:10.1063/1.1603715
Wang, C. H., Lin, Y. C., Tai, Oliver Y., Jen, Alex K.-Y. (2003) Hyper-Rayleigh scattering and frequency dependence of the first molecular hyperpolarizability of a strong charge-transfer chromophore. The Journal of Chemical Physics, 119 (12). 6237-6244 doi:10.1063/1.1601218
Rienks, E. D. L., Bakker, J. W., Baraldi, A., Carabineiro, S. A. C., Lizzit, S., Weststrate, C. J., Nieuwenhuys, B. E. (2003) The reduction of NO on Pt(100) by H2 and CO studied with synchrotron x-ray photoelectron spectroscopy. The Journal of Chemical Physics, 119 (12). 6245-6252 doi:10.1063/1.1602059
Fukuto, Masafumi, Heilmann, Ralf K., Pershan, Peter S., Yu, Seungju M., Soto, Carissa M., Tirrell, David A. (2003) Internal segregation and side chain ordering in hairy-rod polypeptide monolayers at the gas/water interface: An x-ray scattering study. The Journal of Chemical Physics, 119 (12). 6253-6270 doi:10.1063/1.1602058
Skourtis, Spiros, Nitzan, Abraham (2003) Effects of initial state preparation on the distance dependence of electron transfer through molecular bridges and wires. The Journal of Chemical Physics, 119 (12). 6271-6276 doi:10.1063/1.1601597
Bracco, Gianangelo, Scoles, Giacinto (2003) Study of the interaction potential between He and a self-assembled monolayer of decanethiol. The Journal of Chemical Physics, 119 (12). 6277-6281 doi:10.1063/1.1602051
Liu, Zhi-Pan, Hu, P., Lee, Ming-Hsien (2003) Insight into association reactions on metal surfaces: Density-functional theory studies of hydrogenation reactions on Rh(111). The Journal of Chemical Physics, 119 (12). 6282-6289 doi:10.1063/1.1602054
Hizhnyakov, V., Boltrushko, V., Kaasik, H., Sildos, I. (2003) Strong Jahn–Teller effect in the excited state: Anomalous temperature dependence of the zero-phonon line. The Journal of Chemical Physics, 119 (12). 6290-6295 doi:10.1063/1.1603216
Naumov, A. V., Vainer, Yu. G., Bauer, M., Kador, L. (2003) Dynamics of a doped polymer at temperatures where the two-level system model of glasses fails: Study by single-molecule spectroscopy. The Journal of Chemical Physics, 119 (12). 6296-6301 doi:10.1063/1.1603215
Faraone, A., Liu, L., Chen, S.-H. (2003) Model for the translation–rotation coupling of molecular motion in water. The Journal of Chemical Physics, 119 (12). 6302-6313 doi:10.1063/1.1601599
Tomsic, A., Schröder, H., Kompa, K.-L., Gebhardt, C. R. (2003) Impact dynamics of molecular clusters on surfaces: Fragmentation patterns and anisotropic effects. The Journal of Chemical Physics, 119 (12). 6314-6323 doi:10.1063/1.1603213
Gong, Xue-Qing, Hu, P., Raval, R. (2003) The catalytic role of water in CO oxidation. The Journal of Chemical Physics, 119 (12). 6324-6334 doi:10.1063/1.1602053
Alonso, M. I., Garriga, M., OssĂł, J. O., Schreiber, F., Barrena, E., Dosch, H. (2003) Strong optical anisotropies of F16CuPc thin films studied by spectroscopic ellipsometry. The Journal of Chemical Physics, 119 (12). 6335-6340 doi:10.1063/1.1602056
Luaña, Vı́ctor, Mori-SĂĄnchez, Paula, Costales, Aurora, Blanco, M. A., PendĂĄs, A. Martı́n (2003) Non-nuclear maxima of the electron density on alkaline metals. The Journal of Chemical Physics, 119 (12). 6341-6350 doi:10.1063/1.1600433
Dang, Liem X. (2003) Solvation of the hydronium ion at the water liquid/vapor interface. The Journal of Chemical Physics, 119 (12). 6351-6353 doi:10.1063/1.1599274
Miura, Toshiaki, Kishi, Ryoichi, Mikami, Masuhiro (2003) Simulation study of the order formation dynamics in the melt crystallization of flexible chain molecules induced by rigid molecular nuclei. The Journal of Chemical Physics, 119 (12). 6354-6360 doi:10.1063/1.1602069
Jupp, Laurence, Kawakatsu, Toshihiro, Yuan, Xue-Feng (2003) Modeling shear-induced phase transitions of binary polymer mixtures. The Journal of Chemical Physics, 119 (12). 6361-6372 doi:10.1063/1.1601214
Kosmidis, Kosmas, Argyrakis, Panos, Macheras, Panos (2003) Fractal kinetics in drug release from finite fractal matrices. The Journal of Chemical Physics, 119 (12). 6373-6377 doi:10.1063/1.1603731
Di Marzio, Edmund A., Kasianowicz, John J. (2003) Phase transitions within the isolated polymer molecule: Coupling of the polymer threading a membrane transition to the helix-random coil, the collapse, the adsorption, and the equilibrium polymerization transitions. The Journal of Chemical Physics, 119 (12). 6378-6387 doi:10.1063/1.1603725
Kikuchi, N., Pooley, C. M., Ryder, J. F., Yeomans, J. M. (2003) Transport coefficients of a mesoscopic fluid dynamics model. The Journal of Chemical Physics, 119 (12). 6388-6395 doi:10.1063/1.1603721

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