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(2008, February) The Journal of Chemical Physics Vol. 128 (6) AIP Publishing

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Reference TypeJournal (issue)
JournalThe Journal of Chemical Physics
Year2008 (February)Volume128
Issue<   6   >
PublisherAIP Publishing
Mindat Ref. ID2321897Long-form Identifiermindat:1:5:2321897:6
GUID0
Full Reference(2008, February) The Journal of Chemical Physics Vol. 128 (6) AIP Publishing
Plain Text(2008, February) The Journal of Chemical Physics Vol. 128 (6) AIP Publishing
In(2008) The Journal of Chemical Physics Vol. 128. AIP Publishing

Contains

Sajeev, Y., Sindelka, M., Moiseyev, N. (2008) Hund’s multiplicity rule: From atoms to quantum dots. The Journal of Chemical Physics, 128 (6). 61101pp. doi:10.1063/1.2837456
Elles, Christopher G., Shkrob, Ilya A., Crowell, Robert A., Arms, Dohn A., Landahl, Eric C. (2008) Transient x-ray absorption spectroscopy of hydrated halogen atom. The Journal of Chemical Physics, 128 (6). 61102pp. doi:10.1063/1.2827456
Vanden-Eijnden, Eric, Heymann, Matthias (2008) The geometric minimum action method for computing minimum energy paths. The Journal of Chemical Physics, 128 (6). 61103pp. doi:10.1063/1.2833040
Kollmar, Christian, Filatov, Michael (2008) The role of orbital products in the optimized effective potential method. The Journal of Chemical Physics, 128 (6). 64101pp. doi:10.1063/1.2834214
Sweatman, Martin B., Atamas, Alexander A., Leyssale, Jean-Marc (2008) The self-referential method combined with thermodynamic integration. The Journal of Chemical Physics, 128 (6). 64102pp. doi:10.1063/1.2839881
Acevedo, Ramiro, Lombardini, Richard, Turner, Matthew A., Kinsey, James L., Johnson, Bruce R. (2008) Quantum and electromagnetic propagation with the conjugate symmetric Lanczos method. The Journal of Chemical Physics, 128 (6). 64103pp. doi:10.1063/1.2828502
Giese, Timothy J., York, Darrin M. (2008) Contracted auxiliary Gaussian basis integral and derivative evaluation. The Journal of Chemical Physics, 128 (6). 64104pp. doi:10.1063/1.2821745
Gao, Yi Qin (2008) An integrate-over-temperature approach for enhanced sampling. The Journal of Chemical Physics, 128 (6). 64105pp. doi:10.1063/1.2825614
Sun, Mengtao, Chen, Jianing, Xu, Hongxing (2008) Visualizations of transition dipoles, charge transfer, and electron-hole coherence on electronic state transitions between excited states for two-photon absorption. The Journal of Chemical Physics, 128 (6). 64106pp. doi:10.1063/1.2829407
Weber, Valéry, Hutter, Jürg (2008) A smooth ℓ1-norm sparseness function for orbital based linear scaling total energy minimization. The Journal of Chemical Physics, 128 (6). 64107pp. doi:10.1063/1.2828507
Manthe, Uwe (2008) The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations. The Journal of Chemical Physics, 128 (6). 64108pp. doi:10.1063/1.2829404
Ruuska, Henna, Arola, Eero, Kannus, Kari, Rantala, Tapio T., Valkealahti, Seppo (2008) Feasibility of density functional methods to predict dielectric properties of polymers. The Journal of Chemical Physics, 128 (6). 64109pp. doi:10.1063/1.2828511
Bomble, L., Lauvergnat, D., Remacle, F., Desouter-Lecomte, M. (2008) Vibrational computing: Simulation of a full adder by optimal control. The Journal of Chemical Physics, 128 (6). 64110pp. doi:10.1063/1.2806800
Amaran, Saieswari, Kumar, Sanjay (2008) Elastic/inelastic and charge transfer collisions of H++H2 at collision energies of 4.67, 6, 7.3, and 10eV. The Journal of Chemical Physics, 128 (6). 64301pp. doi:10.1063/1.2831505
Bešlić, I., Vranješ Markić, L., Boronat, J. (2008) Quantum Monte Carlo study of small pure and mixed spin-polarized tritium clusters. The Journal of Chemical Physics, 128 (6). 64302pp. doi:10.1063/1.2827119
Wu, Chia-Ying, Luh, Wei-Tzou, Xavier Gadea, F., Stwalley, William C. (2008) The DΣ+1 state of Li7H: Comparison of observations with vibronic theory. The Journal of Chemical Physics, 128 (6). 64303pp. doi:10.1063/1.2827132
Feifel, R., Velkov, Y., Carravetta, V., Angeli, C., Cimiraglia, R., Sałek, P., Gel’mukhanov, F., Sorensen, S. L., Piancaśtelli, M. N., De Fanis, A., Okada, K., Kitajima, M., Tanaka, T., Tanaka, H., Ueda, K. (2008) X-ray absorption and resonant Auger spectroscopy of O2 in the vicinity of the O 1s→σ* resonance: Experiment and theory. The Journal of Chemical Physics, 128 (6). 64304pp. doi:10.1063/1.2831920
Otto, Frank, Gatti, Fabien, Meyer, Hans-Dieter (2008) Rotational excitations in para-H2+para-H2 collisions: Full- and reduced-dimensional quantum wave packet studies comparing different potential energy surfaces. The Journal of Chemical Physics, 128 (6). 64305pp. doi:10.1063/1.2826379
Kathmann, Shawn M., Palmer, Bruce J., Schenter, Gregory K., Garrett, Bruce C. (2008) Activation energies and potentials of mean force for water cluster evaporation. The Journal of Chemical Physics, 128 (6). 64306pp. doi:10.1063/1.2837282
Liu, Ya-Jun, Tian, Yan-Cong, Fang, Wei-Hai (2008) Spin-orbit ab initio investigation of the photolysis of o-, m-, and p-bromotoluene. The Journal of Chemical Physics, 128 (6). 64307pp. doi:10.1063/1.2837464
Dehghany, M., Afshari, Mahin, Moazzen-Ahmadi, N., McKellar, A. R. W. (2008) The cyclic CO2 trimer: Observation of a parallel band and determination of an intermolecular out-of-plane torsional frequency. The Journal of Chemical Physics, 128 (6). 64308pp. doi:10.1063/1.2834931
Shin, Seung Keun, Dagdigian, Paul J. (2008) Formation of the CH fragment in the 193nm photodissociation of CHCl. The Journal of Chemical Physics, 128 (6). 64309pp. doi:10.1063/1.2837664
Santiago, Emílio, Castro, Marcos A., Fonseca, Tertius L., Mukherjee, Prasanta K. (2008) Vibrational effects on the dynamic electric properties of hydrogen peroxide. The Journal of Chemical Physics, 128 (6). 64310pp. doi:10.1063/1.2834220
Gu, Quanli, Knee, J. L. (2008) Binding energies and dissociation pathways in the aniline-Ar2 cation complex. The Journal of Chemical Physics, 128 (6). 64311pp. doi:10.1063/1.2827458
Kinzer, R. E., Rittby, C. M. L., Graham, W. R. M. (2008) Fourier transform infrared observation of the ν3(σu) vibration of NiC3Ni in solid Ar. The Journal of Chemical Physics, 128 (6). 64312pp. doi:10.1063/1.2827460
Wilhelm, Michael J., McNavage, William, Groller, Raymond, Dai, Hai-Lung (2008) The ν1 CH stretching mode of the ketenyl (HCCO) radical. The Journal of Chemical Physics, 128 (6). 64313pp. doi:10.1063/1.2829400
Yuan, Yongbo, Deng, Kaiming, Liu, Yuzhen, Tang, Chunmei, Tan, Weishi, Huang, Decai, Yang, Jinlong, Wang, Xin (2008) A theoretical study of the TiC5 cluster. The Journal of Chemical Physics, 128 (6). 64314pp. doi:10.1063/1.2828550
Leung, Helen O., Marshall, Mark D., Cashion, Winn T., Chen, Vincent L. (2008) Rotational spectroscopy and molecular structure of the 1,1,2-trifluoroethylene-acetylene complex. The Journal of Chemical Physics, 128 (6). 64315pp. doi:10.1063/1.2828503
Soullard, Jacques, Santamaria, Ruben, Jellinek, Julius (2008) Pressure and size effects in endohedrally confined hydrogen clusters. The Journal of Chemical Physics, 128 (6). 64316pp. doi:10.1063/1.2827487
Buchachenko, Alexei A., Grinev, Timur A., Wright, Timothy G., Viehland, Larry A. (2008) Interactions between anionic and neutral bromine and rare gas atoms. The Journal of Chemical Physics, 128 (6). 64317pp. doi:10.1063/1.2830031
Sánchez, Marina, Ferraro, Marta B., Alkorta, Ibon, Elguero, José, Sauer, Stephan P. A. (2008) Atomic partition of the optical rotatory power of methylhydroperoxide. The Journal of Chemical Physics, 128 (6). 64318pp. doi:10.1063/1.2826351
Milani, Alberto, Tommasini, Matteo, Zerbi, Giuseppe (2008) Carbynes phonons: A tight binding force field. The Journal of Chemical Physics, 128 (6). 64501pp. doi:10.1063/1.2831507
Schäfer, Tim, Schwarzer, Dirk, Lindner, Jörg, Vöhringer, Peter (2008) ND-stretching vibrational energy relaxation of NH2D in liquid-to-supercritical ammonia studied by femtosecond midinfrared spectroscopy. The Journal of Chemical Physics, 128 (6). 64502pp. doi:10.1063/1.2827464
Gruziel, Magdalena, Rudnicki, Witold R., Lesyng, Bogdan (2008) Hydration free energy of a Model Lennard-Jones solute particle: Microscopic Monte Carlo simulation studies, and interpretation based on mesoscopic models. The Journal of Chemical Physics, 128 (6). 64503pp. doi:10.1063/1.2828192
Ibrahim, Heide, Gühr, Markus, Schwentner, Nikolaus (2008) Valence transitions of Br2 in Ar matrices: Interaction with the lattice and predissociation. The Journal of Chemical Physics, 128 (6). 64504pp. doi:10.1063/1.2826341
Galliero, G., Volz, S. (2008) Thermodiffusion in model nanofluids by molecular dynamics simulations. The Journal of Chemical Physics, 128 (6). 64505pp. doi:10.1063/1.2834545
Alavi, Saman, Klug, D. D., Ripmeester, J. A. (2008) Simulations of structure II H2 and D2 clathrates: Potentials incorporating quantum corrections. The Journal of Chemical Physics, 128 (6). 64506pp. doi:10.1063/1.2825618
Takahashi, Hideaki, Ohno, Hajime, Yamauchi, Toshihiko, Kishi, Ryohei, Furukawa, Shin-ichi, Nakano, Masayoshi, Matubayasi, Nobuyuki (2008) Investigation of the dominant hydration structures among the ionic species in aqueous solution: Novel quantum mechanics/molecular mechanics simulations combined with the theory of energy representation. The Journal of Chemical Physics, 128 (6). 64507pp. doi:10.1063/1.2825600
McGraw, Robert, Zhang, Renyi (2008) Multivariate analysis of homogeneous nucleation rate measurements. Nucleation in the p-toluic acid/sulfuric acid/water system. The Journal of Chemical Physics, 128 (6). 64508pp. doi:10.1063/1.2830030
Leys, Jan, Wübbenhorst, Michael, Preethy Menon, Chirukandath, Rajesh, Ravindran, Thoen, Jan, Glorieux, Christ, Nockemann, Peter, Thijs, Ben, Binnemans, Koen, Longuemart, Stéphane (2008) Temperature dependence of the electrical conductivity of imidazolium ionic liquids. The Journal of Chemical Physics, 128 (6). 64509pp. doi:10.1063/1.2827462
Somayazulu, Maddury, Shu, Jinfu, Zha, Chang-sheng, Goncharov, Alexander F., Tschauner, Oliver, Mao, Ho-kwang, Hemley, Russell J. (2008) In situ high-pressure x-ray diffraction study of H2O ice VII. The Journal of Chemical Physics, 128 (6). 64510pp. doi:10.1063/1.2813890
Hasegawa, Taisuke, Tanimura, Yoshitaka (2008) Nonequilibrium molecular dynamics simulations with a backward-forward trajectories sampling for multidimensional infrared spectroscopy of molecular vibrational modes. The Journal of Chemical Physics, 128 (6). 64511pp. doi:10.1063/1.2828189
Kondo, Hisashi, Nara, Jun, Kino, Hiori, Ohno, Takahisa (2008) Dependence of the conduction of a single biphenyl dithiol molecule on the dihedral angle between the phenyl rings and its application to a nanorectifier. The Journal of Chemical Physics, 128 (6). 64701pp. doi:10.1063/1.2828531
Palmgren, P., Angot, T., Nlebedim, C. I., Layet, J.-M., Le Lay, G., Göthelid, M. (2008) Ordered phthalocyanine superstructures on Ag(110). The Journal of Chemical Physics, 128 (6). 64702pp. doi:10.1063/1.2827864
Ofir, Ashi, Dor, Snir, Grinis, Larisa, Zaban, Arie, Dittrich, Thomas, Bisquert, Juan (2008) Porosity dependence of electron percolation in nanoporous TiO2 layers. The Journal of Chemical Physics, 128 (6). 64703pp. doi:10.1063/1.2837807
Bredow, T., Tegenkamp, C., Pfnür, H., Meyer, J., Maslyuk, V. V., Mertig, I. (2008) Ferrocene-1,1′-dithiol as molecular wire between Ag electrodes: The role of surface defects. The Journal of Chemical Physics, 128 (6). 64704pp. doi:10.1063/1.2827867
Kula, Mathias, Luo, Yi (2008) Effects of intermolecular interaction on inelastic electron tunneling spectra. The Journal of Chemical Physics, 128 (6). 64705pp. doi:10.1063/1.2832304
Yuan, Dingwang, Gong, Xingao, Wu, Ruqian (2008) Decomposition pathways of methanol on the PtAu(111) bimetallic surface: A first-principles study. The Journal of Chemical Physics, 128 (6). 64706pp. doi:10.1063/1.2835545
Rodriguez, Vincent (2008) Quantitative determination of linear and second-harmonic generation optical effective responses of achiral or chiral materials in planar structures: Theory and materials. The Journal of Chemical Physics, 128 (6). 64707pp. doi:10.1063/1.2824985
de Oliveira, Alan Barros, Franzese, Giancarlo, Netz, Paulo A., Barbosa, Marcia C. (2008) Waterlike hierarchy of anomalies in a continuous spherical shouldered potential. The Journal of Chemical Physics, 128 (6). 64901pp. doi:10.1063/1.2830706
Foster, Tobias, Sottmann, Thomas, Schweins, Ralf, Strey, Reinhard (2008) Small-angle-neutron-scattering from giant water-in-oil microemulsion droplets. II. Polymer-decorated droplets in a quaternary system. The Journal of Chemical Physics, 128 (6). 64902pp. doi:10.1063/1.2812564
Luettmer-Strathmann, Jutta, Rampf, Federica, Paul, Wolfgang, Binder, Kurt (2008) Transitions of tethered polymer chains: A simulation study with the bond fluctuation lattice model. The Journal of Chemical Physics, 128 (6). 64903pp. doi:10.1063/1.2837459
Carbone, Paola, Varzaneh, Hossein Ali Karimi, Chen, Xiaoyu, Müller-Plathe, Florian (2008) Transferability of coarse-grained force fields: The polymer case. The Journal of Chemical Physics, 128 (6). 64904pp. doi:10.1063/1.2829409
Pouthier, Vincent (2008) Energy relaxation of the amide-I mode in hydrogen-bonded peptide units: A route to conformational change. The Journal of Chemical Physics, 128 (6). 65101pp. doi:10.1063/1.2831508
Calandrini, Vania, Kneller, Gerald R. (2008) Influence of pressure on the slow and fast fractional relaxation dynamics in lysozyme: A simulation study. The Journal of Chemical Physics, 128 (6). 65102pp. doi:10.1063/1.2828769
Gauthier, Michel G., Slater, Gary W. (2008) A Monte Carlo algorithm to study polymer translocation through nanopores. I. Theory and numerical approach. The Journal of Chemical Physics, 128 (6). 65103pp. doi:10.1063/1.2826339
Caracciolo, Sergio, Mognetti, Bortolo Matteo, Pelissetto, Andrea (2008) Two-parameter model predictions and θ-point crossover for linear-polymer solutions. The Journal of Chemical Physics, 128 (6). 65104pp. doi:10.1063/1.2826378
Faunce, Chester A., Paradies, Henrich H. (2008) Observations of liquidlike order of charged rodlike lipid A diphosphate assemblies at pH 8.5. The Journal of Chemical Physics, 128 (6). 65105pp. doi:10.1063/1.2834206
Horejs, C., Pum, D., Sleytr, U. B., Tscheliessnig, R. (2008) Structure prediction of an S-layer protein by the mean force method. The Journal of Chemical Physics, 128 (6). 65106pp. doi:10.1063/1.2826375
Lu, I-Chung, Wang, Fengyan, Yuan, Kaijun, Cheng, Yuan, Yang, Xueming (2008) Nonstatistical spin dynamics in photodissociation of H2O at 157nm. The Journal of Chemical Physics, 128 (6). 66101pp. doi:10.1063/1.2830710
Huang, C.-C., Xu, H., Ryckaert, J.-P. (2008) Erratum: Kinetics and dynamic properties of equilibrium polymers [J. Chem. Phys. 125, 094901 (2006)]. The Journal of Chemical Physics, 128 (6). 69901pp. doi:10.1063/1.2834551

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