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(2006, August) The Journal of Chemical Physics Vol. 125 (6) AIP Publishing

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Reference TypeJournal (issue)
JournalThe Journal of Chemical Physics
Year2006 (August)Volume125
Issue<   6   >
PublisherAIP Publishing
Mindat Ref. ID2308997Long-form Identifiermindat:1:5:2308997:6
GUID0
Full Reference(2006, August) The Journal of Chemical Physics Vol. 125 (6) AIP Publishing
Plain Text(2006, August) The Journal of Chemical Physics Vol. 125 (6) AIP Publishing
In(2006) The Journal of Chemical Physics Vol. 125. AIP Publishing

Contains

Hauer, Jürgen, Buckup, Tiago, Motzkus, Marcus (2006) Enhancement of molecular modes by electronically resonant multipulse excitation: Further progress towards mode selective chemistry. The Journal of Chemical Physics, 125 (6). 61101pp. doi:10.1063/1.2243273
Shim, Youngseon, Jeong, Daun, Choi, M. Y., Kim, Hyung J. (2006) Rotational dynamics of a diatomic solute in the room-temperature ionic liquid 1-ethyl-3-methylimidazolium hexafluorophosphate. The Journal of Chemical Physics, 125 (6). 61102pp. doi:10.1063/1.2232303
Cancès, Eric, Stoltz, Gabriel, Lewin, Mathieu (2006) The electronic ground-state energy problem: A new reduced density matrix approach. The Journal of Chemical Physics, 125 (6). 64101pp. doi:10.1063/1.2222358
Englman, R., Vértesi, T. (2006) The origin of molecular distortions: A proposed experimental test. The Journal of Chemical Physics, 125 (6). 64102pp. doi:10.1063/1.2236111
Golubkov, Pavel A., Ren, Pengyu (2006) Generalized coarse-grained model based on point multipole and Gay-Berne potentials. The Journal of Chemical Physics, 125 (6). 64103pp. doi:10.1063/1.2244553
Li, Yimin, Miller, William H. (2006) Using a family of dividing surfaces normal to the minimum energy path for quantum instanton rate constants. The Journal of Chemical Physics, 125 (6). 64104pp. doi:10.1063/1.2220567
Cioslowski, Jerzy, Buchowiecki, Marcin (2006) Wigner molecules: Natural orbitals of strongly correlated two-electron harmonium. The Journal of Chemical Physics, 125 (6). 64105pp. doi:10.1063/1.2222360
Cioslowski, Jerzy, Pernal, Katarzyna (2006) Wigner molecules: The strong-correlation limit of the three-electron harmonium. The Journal of Chemical Physics, 125 (6). 64106pp. doi:10.1063/1.2222361
Roura, P. G., Melo, J. I., Ruiz de Azúa, M. C., Giribet, C. G. (2006) Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties. The Journal of Chemical Physics, 125 (6). 64107pp. doi:10.1063/1.2244572
Bomble, Yannick J., Vázquez, Juana, Kállay, Mihály, Michauk, Christine, Szalay, Péter G., Császár, Attila G., Gauss, Jürgen, Stanton, John F. (2006) High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification. The Journal of Chemical Physics, 125 (6). 64108pp. doi:10.1063/1.2206789
Nakata, Ayako, Imamura, Yutaka, Nakai, Hiromi (2006) Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: Core-valence-Rydberg B3LYP. The Journal of Chemical Physics, 125 (6). 64109pp. doi:10.1063/1.2227379
Chan Eu, Byung (2006) Relative Boltzmann entropy, evolution equations for fluctuations of thermodynamic intensive variables, and a statistical mechanical representation of the zeroth law of thermodynamics. The Journal of Chemical Physics, 125 (6). 64110pp. doi:10.1063/1.2208360
Neiss, Christian, Hättig, Christof, Klopper, Wim (2006) Extensions of r12 corrections to CC2-R12 for excited states. The Journal of Chemical Physics, 125 (6). 64111pp. doi:10.1063/1.2335443
Babyuk, Dmytro, Wyatt, Robert E. (2006) Multidimensional reactive scattering with quantum trajectories: Dynamics with Morse vibrational modes. The Journal of Chemical Physics, 125 (6). 64112pp. doi:10.1063/1.2218335
Rizzo, Antonio, Jansík, Branislav, Pedersen, Thomas Bondo, Ågren, Hans (2006) Origin invariant approaches to the calculation of two-photon circular dichroism. The Journal of Chemical Physics, 125 (6). 64113pp. doi:10.1063/1.2244562
Haiduke, Roberto L. A., da Silva, Albérico B. F., Visscher, Lucas (2006) The nuclear electric quadrupole moment of antimony from the molecular method. The Journal of Chemical Physics, 125 (6). 64301pp. doi:10.1063/1.2234369
Steimle, Timothy C., Ma, Tongmei, Adam, Allan G., Hamilton, William D., Merer, Anthony J. (2006) High resolution laser induced fluorescence spectroscopy of the [18.8]Φi3−XΦi3 (0,0) band of cobalt monofluoride. The Journal of Chemical Physics, 125 (6). 64302pp. doi:10.1063/1.2221688
Dickinson, Alan S. (2006) A new approximation for atom-diatom rotational-relaxation cross sections. The Journal of Chemical Physics, 125 (6). 64303pp. doi:10.1063/1.2243296
Li, Qian Shu, Zhang, Xin (2006) Direct dynamics study on the hydrogen abstraction reactions N2H4+R→N2H3+RH (R=NH2,CH3). The Journal of Chemical Physics, 125 (6). 64304pp. doi:10.1063/1.2217949
Buchachenko, Alexei A., Kłos, Jacek, Szczȩśniak, Małgorzata M., Chałasiński, Grzegorz, Gray, Benjamin R., Wright, Timothy G., Wood, Erin L., Viehland, Larry A., Qing, Enming (2006) Interaction potentials for Br−–Rg (Rg=He–Rn): Spectroscopy and transport coefficients. The Journal of Chemical Physics, 125 (6). 64305pp. doi:10.1063/1.2244571
Jung, Jaehoon, Han, Young-Kyu (2006) Structure and stability of Al13Hn (n=1–13) clusters: Exceptional stability of Al13H13. The Journal of Chemical Physics, 125 (6). 64306pp. doi:10.1063/1.2244568
Lee, Edmond P. F., Dyke, John M., Chau, Foo-Tim, Chow, Wan-Ki, Mok, Daniel K. W. (2006) An ab initio study on the ground and low-lying doublet electronic states of SbO2. The Journal of Chemical Physics, 125 (6). 64307pp. doi:10.1063/1.2335445
Defazio, Paolo, Petrongolo, Carlo (2006) Renner-Teller quantum dynamics of the N(D2)+H2→NH+H reaction. The Journal of Chemical Physics, 125 (6). 64308pp. doi:10.1063/1.2229212
Bubin, Sergiy, Adamowicz, Ludwik (2006) Non-Born-Oppenheimer variational calculation of the ground-state vibrational spectrum of LiH+. The Journal of Chemical Physics, 125 (6). 64309pp. doi:10.1063/1.2244563
Eckert-Maksić, Mirjana, Vazdar, Mario, Barbatti, Mario, Lischka, Hans, Maksić, Zvonimir B. (2006) Automerization reaction of cyclobutadiene and its barrier height: Anab initiobenchmark multireference average-quadratic coupled cluster study. The Journal of Chemical Physics, 125 (6). 64310pp. doi:10.1063/1.2222366
Yang, Zhong-Zhi, Qian, Ping (2006) A study of N-methylacetamide in water clusters: Based on atom-bond electronegativity equalization method fused into molecular mechanics. The Journal of Chemical Physics, 125 (6). 64311pp. doi:10.1063/1.2210940
Varandas, A. J. C., Caridade, P. J. S. B., Zhang, J. Z. H., Cui, Q., Han, K. L. (2006) Dynamics of X+CH4 (X=H,O,Cl) reactions: How reliable is transition state theory for fine-tuning potential energy surfaces?. The Journal of Chemical Physics, 125 (6). 64312pp. doi:10.1063/1.2217953
Borgis, Daniel, Rossky, Peter J., Turi, László (2006) Quantized time correlation function approach to nonadiabatic decay rates in condensed phase: Application to solvated electrons in water and methanol. The Journal of Chemical Physics, 125 (6). 64501pp. doi:10.1063/1.2221685
Kobrak, Mark N. (2006) Characterization of the solvation dynamics of an ionic liquid via molecular dynamics simulation. The Journal of Chemical Physics, 125 (6). 64502pp. doi:10.1063/1.2227026
Bakai, A. S. (2006) On the role of frustration on the glass transition and polyamorphism of mesoscopically heterophase liquids. The Journal of Chemical Physics, 125 (6). 64503pp. doi:10.1063/1.2238858
Bast, Radovan, Schwerdtfeger, Peter, Saue, Trond (2006) Parity nonconservation contribution to the nuclear magnetic resonance shielding constants of chiral molecules: A four-component relativistic study. The Journal of Chemical Physics, 125 (6). 64504pp. doi:10.1063/1.2218333
Stariolo, Daniel A., Fabricius, Gabriel (2006) Fickian crossover and length scales from two point functions in supercooled liquids. The Journal of Chemical Physics, 125 (6). 64505pp. doi:10.1063/1.2221309
Knight, Chris, Singer, Sherwin J. (2006) A reexamination of the ice III/IX hydrogen bond ordering phase transition. The Journal of Chemical Physics, 125 (6). 64506pp. doi:10.1063/1.2209230
Shao, Limin, Titman, Jeremy J. (2006) CAESURA: Measurement of slow molecular dynamics by solid-state nuclear magnetic resonance chemical shift anisotropy modulation amplification. The Journal of Chemical Physics, 125 (6). 64507pp. doi:10.1063/1.2207616
Zyubin, A. S., Mebel, A. M., Lin, S. H. (2006) Photoluminescence of oxygen-deficient defects in germanium oxides: A quantum chemical study. The Journal of Chemical Physics, 125 (6). 64701pp. doi:10.1063/1.2238866
Peng, Juan, Kim, Dong Ha, Knoll, Wolfgang, Xuan, Yu, Li, Binyao, Han, Yanchun (2006) Morphologies in solvent-annealed thin films of symmetric diblock copolymer. The Journal of Chemical Physics, 125 (6). 64702pp. doi:10.1063/1.2219446
González, A., White, J. A., Román, F. L., Velasco, S. (2006) Density functional theory of fluids in nanopores: Analysis of the fundamental measures theory in extreme dimensional-crossover situations. The Journal of Chemical Physics, 125 (6). 64703pp. doi:10.1063/1.2227389
Bellman, J., Svensson, K., Andersson, S. (2006) Molecular hydrogen adsorption at surface adatoms. The Journal of Chemical Physics, 125 (6). 64704pp. doi:10.1063/1.2220560
Diestler, D. J., Zhou, H., Feng, R., Zeng, X. C. (2006) Hybrid atomistic-coarse-grained treatment of multiscale processes in heterogeneous materials: A self-consistent-field approach. The Journal of Chemical Physics, 125 (6). 64705pp. doi:10.1063/1.2234776
Jayathilake, Himali D., Zhu, Min Hua, Rosenblatt, Charles, Bordenyuk, Andrey N., Weeraman, Champika, Benderskii, Alexander V. (2006) Rubbing-induced anisotropy of long alkyl side chains at polyimide surfaces. The Journal of Chemical Physics, 125 (6). 64706pp. doi:10.1063/1.2238865
Siddick, M. M., Ackland, G. J., Morrison, C. A. (2006) Constrained dynamics and extraction of normal modes fromab initiomolecular dynamics: Application to ammonia. The Journal of Chemical Physics, 125 (6). 64707pp. doi:10.1063/1.2218848
Alarcón-Waess, O. (2006) Ordering in linear multipolar colloids driven by an external field. The Journal of Chemical Physics, 125 (6). 64901pp. doi:10.1063/1.2219743
Yamamoto, Takashi (2006) Crystallization of helical oligomers with chirality selection. I. A molecular dynamics simulation for bare helix. The Journal of Chemical Physics, 125 (6). 64902pp. doi:10.1063/1.2234475
Surve, Megha, Pryamitsyn, Victor, Ganesan, Venkat (2006) Polymer-bridged gels of nanoparticles in solutions of adsorbing polymers. The Journal of Chemical Physics, 125 (6). 64903pp. doi:10.1063/1.2241150
Cherstvy, A. G., Winkler, R. G. (2006) Strong and weak adsorptions of polyelectrolyte chains onto oppositely charged spheres. The Journal of Chemical Physics, 125 (6). 64904pp. doi:10.1063/1.2229205
Chan, Elaine R., Ho, Lin C., Glotzer, Sharon C. (2006) Computer simulations of block copolymer tethered nanoparticle self-assembly. The Journal of Chemical Physics, 125 (6). 64905pp. doi:10.1063/1.2241151
Pasquali, S., Percus, J. K. (2006) Mapping a homopolymer onto a model fluid. The Journal of Chemical Physics, 125 (6). 64906pp. doi:10.1063/1.2218340
Santamaría-Holek, I., Rubi, J. M. (2006) Finite-size effects in microrheology. The Journal of Chemical Physics, 125 (6). 64907pp. doi:10.1063/1.2241190
Richter, Andreas, Gruhn, Thomas (2006) Structure formation and fractionation in systems of polydisperse attractive rods. The Journal of Chemical Physics, 125 (6). 64908pp. doi:10.1063/1.2232179
Bruzzone, Samantha, Malvaldi, Marco (2006) Dynamics of relaxation of entangled polymers in shear flow. The Journal of Chemical Physics, 125 (6). 64909pp. doi:10.1063/1.2244552
Kim, Hyojoon, Rossky, Peter J. (2006) Quantum corrections to classical evaluation of nonadiabatic transition rates. The Journal of Chemical Physics, 125 (6). 66101pp. doi:10.1063/1.2217443

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