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(2006, April) The Journal of Chemical Physics Vol. 124 (15) AIP Publishing

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Reference TypeJournal (issue)
JournalThe Journal of Chemical Physics
Year2006 (April)Volume124
Issue<   15   >
PublisherAIP Publishing
Mindat Ref. ID2301992Long-form Identifiermindat:1:5:2301992:2
GUID0
Full Reference(2006, April) The Journal of Chemical Physics Vol. 124 (15) AIP Publishing
Plain Text(2006, April) The Journal of Chemical Physics Vol. 124 (15) AIP Publishing
In(2006) The Journal of Chemical Physics Vol. 124. AIP Publishing

Contains

Parry, A. O., Rascón, C., Morgan, L. (2006) Signatures of non locality for short-ranged wetting at curved substrates. The Journal of Chemical Physics, 124 (15). 151101pp. doi:10.1063/1.2193158
Buendía, E., Gálvez, F. J., Sarsa, A. (2006) Correlated wave functions for the ground and some excited states of the iron atom. The Journal of Chemical Physics, 124 (15). 154101pp. doi:10.1063/1.2192504
Li, Wei, Fang, Tao, Li, Shuhua (2006) A fragment energy assembler method for Hartree-Fock calculations of large molecules. The Journal of Chemical Physics, 124 (15). 154102pp. doi:10.1063/1.2186997
Hone, Tyler D., Rossky, Peter J., Voth, Gregory A. (2006) A comparative study of imaginary time path integral based methods for quantum dynamics. The Journal of Chemical Physics, 124 (15). 154103pp. doi:10.1063/1.2186636
Netzloff, Heather M., Collins, Michael A., Gordon, Mark S. (2006) Growing multiconfigurational potential energy surfaces with applications to X+H2 (X=C,N,O) reactions. The Journal of Chemical Physics, 124 (15). 154104pp. doi:10.1063/1.2185641
Shuang, Feng, Rabitz, Herschel (2006) Cooperating or fighting with decoherence in the optimal control of quantum dynamics. The Journal of Chemical Physics, 124 (15). 154105pp. doi:10.1063/1.2186644
Christen, Markus, van Gunsteren, Wilfred F. (2006) Multigraining: An algorithm for simultaneous fine-grained and coarse-grained simulation of molecular systems. The Journal of Chemical Physics, 124 (15). 154106pp. doi:10.1063/1.2187488
Nguyen, Phuong H., Mittag, Emil, Torda, Andrew E., Stock, Gerhard (2006) Improved Wang-Landau sampling through the use of smoothed potential-energy surfaces. The Journal of Chemical Physics, 124 (15). 154107pp. doi:10.1063/1.2191060
Grüning, Myrta, Marini, Andrea, Rubio, Angel (2006) Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators. The Journal of Chemical Physics, 124 (15). 154108pp. doi:10.1063/1.2189226
Giri, Dipankar, Pati, Kashinath, Das, Kalyan Kumar (2006) Relativistic configuration interaction study of the electronic spectrum of SnTe and SnTe+. The Journal of Chemical Physics, 124 (15). 154301pp. doi:10.1063/1.2187005
Varella, Márcio T. do N., Arasaki, Yasuki, Ushiyama, Hiroshi, McKoy, Vincent, Takatsuka, Kazuo (2006) Time-resolved photoelectron spectroscopy of proton transfer in the ground state of chloromalonaldehyde: Wave-packet dynamics on effective potential surfaces of reduced dimensionality. The Journal of Chemical Physics, 124 (15). 154302pp. doi:10.1063/1.2191852
Tokunaga, Ken, Sato, Tohru, Tanaka, Kazuyoshi (2006) Vibronic coupling in benzene cation and anion: Vibronic coupling and frontier electron density in Jahn-Teller molecules. The Journal of Chemical Physics, 124 (15). 154303pp. doi:10.1063/1.2184317
Le Padellec, A., Staicu-Casagrande, E. M., Nzeyimana, T., Naji, E. A., Urbain, X. (2006) Reactive collisions between CH+ and O−. The Journal of Chemical Physics, 124 (15). 154304pp. doi:10.1063/1.2187008
Scheit, Simona, Averbukh, Vitali, Meyer, Hans-Dieter, Zobeley, Jürgen, Cederbaum, Lorenz S. (2006) Interatomic Coulombic decay in a heteroatomic rare gas cluster. The Journal of Chemical Physics, 124 (15). 154305pp. doi:10.1063/1.2185637
Gil, Adrià, Bertran, Joan, Sodupe, Mariona (2006) Effects of ionization on N-glycylglycine peptide: Influence of intramolecular hydrogen bonds. The Journal of Chemical Physics, 124 (15). 154306pp. doi:10.1063/1.2181970
Dubillard, S., Rota, J.-B., Saue, T., Faegri, K. (2006) Bonding analysis using localized relativistic orbitals: Water, the ultrarelativistic case and the heavy homologues H2X (X=Te, Po, eka-Po). The Journal of Chemical Physics, 124 (15). 154307pp. doi:10.1063/1.2187001
Kalemos, Apostolos, Dunning, Thom H., Mavridis, Aristides (2006) Ab initio study of the electronic structure of manganese carbide. The Journal of Chemical Physics, 124 (15). 154308pp. doi:10.1063/1.2181972
Hinde, Robert J. (2006) Interaction-induced dipole moment of the Ar–H2 dimer: Dependence on the H2 bond length. The Journal of Chemical Physics, 124 (15). 154309pp. doi:10.1063/1.2173242
An, Wei, Bulusu, Satya, Gao, Yi, Zeng, X. C. (2006) Relative stability of planar versus double-ring tubular isomers of neutral and anionic boron cluster B20 and B20−. The Journal of Chemical Physics, 124 (15). 154310pp. doi:10.1063/1.2187003
Jones, N. O., Ulises Reveles, J., Khanna, S. N., Bergeron, D. E., Roach, P. J., Castleman, A. W. (2006) Structural, electronic, and chemical properties of multiply iodized aluminum clusters. The Journal of Chemical Physics, 124 (15). 154311pp. doi:10.1063/1.2189218
Zou, Wenli, Liu, Wenjian (2006) Comprehensive theoretical studies on the low-lying electronic states of NiF, NiCl, NiBr, and NiI. The Journal of Chemical Physics, 124 (15). 154312pp. doi:10.1063/1.2187000
Chen, De-Li, Tian, Wei Quan, Lu, Wen-Cai, Sun, Chia-Chung (2006) Special stability of cationic MPb12+ clusters and superalkali character of neutral MPb12 clusters (M=B, Al, Ga, In, and Tl). The Journal of Chemical Physics, 124 (15). 154313pp. doi:10.1063/1.2189224
Honvault, P., Bussery-Honvault, B., Launay, J.-M., Aoiz, F. J., Bañares, L. (2006) Quantum mechanical and quasiclassical trajectory scattering calculations for the C(D1)+H2 reaction on the second excited 1A″1 potential energy surface. The Journal of Chemical Physics, 124 (15). 154314pp. doi:10.1063/1.2187007
Chen, Hui, Li, Shuhua (2006) Ab initiostudy on deactivation pathways of excited 9H-guanine. The Journal of Chemical Physics, 124 (15). 154315pp. doi:10.1063/1.2186998
Marienfeld, S., Sunagawa, T., Fabrikant, I. I., Braun, M., Ruf, M.-W., Hotop, H. (2006) The dependence of low-energy electron attachment to CF3Br on electron and vibrational energy. The Journal of Chemical Physics, 124 (15). 154316pp. doi:10.1063/1.2188939
Datta, Sandip, Huang, Susie Y., Lin, Yung-Ya (2006) The transient dynamics leading to spin turbulence in high-field solution magnetic resonance: A numerical study. The Journal of Chemical Physics, 124 (15). 154501pp. doi:10.1063/1.2181568
Laghaei, Rozita, Eskandari Nasrabad, Afshin, Eu, Byung Chan (2006) Excluded volume in the generic van der Waals equation of state and the self-diffusion coefficient of the Lennard-Jones fluid. The Journal of Chemical Physics, 124 (15). 154502pp. doi:10.1063/1.2185643
Chatterjee, Swaroop, Debenedetti, Pablo G. (2006) Fluid-phase behavior of binary mixtures in which one component can have two critical points. The Journal of Chemical Physics, 124 (15). 154503pp. doi:10.1063/1.2188402
Zheng, Lianqing, Luo, Sheng-Nian, Thompson, Donald L. (2006) Molecular dynamics simulations of melting and the glass transition of nitromethane. The Journal of Chemical Physics, 124 (15). 154504pp. doi:10.1063/1.2174002
Paricaud, Patrice (2006) A general perturbation approach for equation of state development: Applications to simple fluids, ab initio potentials, and fullerenes. The Journal of Chemical Physics, 124 (15). 154505pp. doi:10.1063/1.2181979
Hansen-Goos, Hendrik, Roth, Roland (2006) A new generalization of the Carnahan-Starling equation of state to additive mixtures of hard spheres. The Journal of Chemical Physics, 124 (15). 154506pp. doi:10.1063/1.2187491
Tombari, E., Presto, S., Salvetti, G., Johari, G. P. (2006) Heat capacity of tetrahydrofuran clathrate hydrate and of its components, and the clathrate formation from supercooled melt. The Journal of Chemical Physics, 124 (15). 154507pp. doi:10.1063/1.2188944
Paschek, Dietmar, Geiger, Alfons, Hervé, Momo Jeufack, Suter, Dieter (2006) Adding salt to an aqueous solution of t-butanol: Is hydrophobic association enhanced or reduced?. The Journal of Chemical Physics, 124 (15). 154508pp. doi:10.1063/1.2188398
Chialvo, Ariel A., Simonson, J. Michael (2006) Ion association in aqueous LiCl solutions at high concentration: Predicted results via molecular simulation. The Journal of Chemical Physics, 124 (15). 154509pp. doi:10.1063/1.2186641
Rotenberg, B., Dufrêche, J.-F., Bagchi, B., Giffaut, E., Hansen, J.-P., Turq, P. (2006) Ion dynamics in compacted clays: Derivation of a two-state diffusion-reaction scheme from the lattice Fokker-Planck equation. The Journal of Chemical Physics, 124 (15). 154701pp. doi:10.1063/1.2194014
Baldacchini, Chiara, Mariani, Carlo, Betti, Maria Grazia (2006) Adsorption of pentacene on filled d-band metal surfaces: Long-range ordering and adsorption energy. The Journal of Chemical Physics, 124 (15). 154702pp. doi:10.1063/1.2187486
Huckaby, David A., Jȩdrzejewski, Janusz, Huckaby, Dale A. (2006) Exact phase boundary of an amphiphile-rich phase in a ternary solution on a Bethe lattice. The Journal of Chemical Physics, 124 (15). 154703pp. doi:10.1063/1.2191057
Durkut, M., Mas-Torrent, M., Hadley, P., Jonkheijm, P., Schenning, A. P. H. J., Meijer, E. W., George, S., Ajayaghosh, A. (2006) Electrical transport measurements on self-assembled organic molecular wires. The Journal of Chemical Physics, 124 (15). 154704pp. doi:10.1063/1.2186312
Liu, Da-Jiang, Evans, J. W. (2006) Atomistic lattice-gas modeling of CO oxidation on Pd(100): Temperature-programed spectroscopy and steady-state behavior. The Journal of Chemical Physics, 124 (15). 154705pp. doi:10.1063/1.2186314
Jakobtorweihen, S., Lowe, C. P., Keil, F. J., Smit, B. (2006) A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations: Loading dependence of self-diffusion in carbon nanotubes. The Journal of Chemical Physics, 124 (15). 154706pp. doi:10.1063/1.2185619
Zipoli, Federico, Laino, Teodoro, Laio, Alessandro, Bernasconi, Marco, Parrinello, Michele (2006) A QUICKSTEP-based quantum mechanics/molecular mechanics approach for silica. The Journal of Chemical Physics, 124 (15). 154707pp. doi:10.1063/1.2187485
Román, F. L., White, J. A., González, A., Velasco, S. (2006) Finite-size effects in the microscopic structure of a hard-sphere fluid in a narrow cylindrical pore. The Journal of Chemical Physics, 124 (15). 154708pp. doi:10.1063/1.2187487
Paier, J., Marsman, M., Hummer, K., Kresse, G., Gerber, I. C., Ángyán, J. G. (2006) Screened hybrid density functionals applied to solids. The Journal of Chemical Physics, 124 (15). 154709pp. doi:10.1063/1.2187006
Berezhkovskii, Alexander M., Weiss, George H. (2006) Diffusion in multilayer media: Transient behavior of the lateral diffusion coefficient. The Journal of Chemical Physics, 124 (15). 154710pp. doi:10.1063/1.2188394
Sheu, Sheh-Yi (2006) Selectivity principle of the ligand escape process from a two-gate tunnel in myoglobin: Molecular dynamics simulation. The Journal of Chemical Physics, 124 (15). 154711pp. doi:10.1063/1.2185626
Gopich, Irina V., Szabo, Attila (2006) Theory of the statistics of kinetic transitions with application to single-molecule enzyme catalysis. The Journal of Chemical Physics, 124 (15). 154712pp. doi:10.1063/1.2180770
Bahadur, Ranjit, Russell, Lynn M., Alavi, Saman, Martin, Scot T., Buseck, Peter R. (2006) Void-induced dissolution in molecular dynamics simulations of NaCl and water. The Journal of Chemical Physics, 124 (15). 154713pp. doi:10.1063/1.2185091
Imparato, Alberto (2006) Surface tension in bilayer membranes with fixed projected area. The Journal of Chemical Physics, 124 (15). 154714pp. doi:10.1063/1.2189847
Franklin, J., Doniach, S. (2006) Dynamic bond constraints in protein Langevin dynamics. The Journal of Chemical Physics, 124 (15). 154901pp. doi:10.1063/1.2178325
Ou, Zhaoyang, Muthukumar, M. (2006) Entropy and enthalpy of polyelectrolyte complexation: Langevin dynamics simulations. The Journal of Chemical Physics, 124 (15). 154902pp. doi:10.1063/1.2178803
Kopeikin, Zoia, Chen, Shi-Jie (2006) Folding thermodynamics of pseudoknotted chain conformations. The Journal of Chemical Physics, 124 (15). 154903pp. doi:10.1063/1.2188940
Schwartz, Gustavo A., Cangialosi, Daniele, Alegría, Ángel, Colmenero, Juan (2006) Describing the component dynamics in miscible polymer blends: Towards a fully predictive model. The Journal of Chemical Physics, 124 (15). 154904pp. doi:10.1063/1.2187009
Wohlert, J., den Otter, W. K., Edholm, O., Briels, W. J. (2006) Free energy of a trans-membrane pore calculated from atomistic molecular dynamics simulations. The Journal of Chemical Physics, 124 (15). 154905pp. doi:10.1063/1.2171965
Johari, G. P., Wen, Ping, Venkateshan, K. (2006) Evolution of vibrational properties during a macromolecule’s growth. The Journal of Chemical Physics, 124 (15). 154906pp. doi:10.1063/1.2189242
Otto, Matthias, Aspelmeier, Timo, Zippelius, Annette (2006) Microscopic dynamics of thin hard rods. The Journal of Chemical Physics, 124 (15). 154907pp. doi:10.1063/1.2186325
Matubayasi, Nobuyuki, Liang, Kuo Kan, Nakahara, Masaru (2006) Free-energy analysis of solubilization in micelle. The Journal of Chemical Physics, 124 (15). 154908pp. doi:10.1063/1.2186324
West, Daniel K., Olmsted, Peter D., Paci, Emanuele (2006) Mechanical unfolding revisited through a simple but realistic model. The Journal of Chemical Physics, 124 (15). 154909pp. doi:10.1063/1.2185100
Zhang, Z. X., van Duijneveldt, Jeroen S. (2006) Isotropic-nematic phase transition of nonaqueous suspensions of natural clay rods. The Journal of Chemical Physics, 124 (15). 154910pp. doi:10.1063/1.2185642
Shayesteh, Alireza, Bernath, Peter F. (2006) Rotational ℓ-type resonance in BeH2, BeD2, and MgH2. The Journal of Chemical Physics, 124 (15). 156101pp. doi:10.1063/1.2189859

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