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(2005, September) The Journal of Chemical Physics Vol. 123 (11) AIP Publishing

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Reference TypeJournal (issue)
JournalThe Journal of Chemical Physics
Year2005 (September)Volume123
Issue<   11   >
PublisherAIP Publishing
Mindat Ref. ID2296963Long-form Identifiermindat:1:5:2296963:9
GUID0
Full Reference(2005, September) The Journal of Chemical Physics Vol. 123 (11) AIP Publishing
Plain Text(2005, September) The Journal of Chemical Physics Vol. 123 (11) AIP Publishing
In(2005) The Journal of Chemical Physics Vol. 123. AIP Publishing

Contains

Dickson, Ross M., Becke, Axel D. (2005) Reaction barrier heights from an exact-exchange-based density-functional correlation model. The Journal of Chemical Physics, 123 (11). 111101pp. doi:10.1063/1.2035587
Dudowicz, Jacek, Freed, Karl F., Douglas, Jack F. (2005) Direct computation of characteristic temperatures and relaxation times for glass-forming polymer liquids. The Journal of Chemical Physics, 123 (11). 111102pp. doi:10.1063/1.2035087
Shelton, David P. (2005) Hyper-Rayleigh scattering spectrum of liquid nitromethane. The Journal of Chemical Physics, 123 (11). 111103pp. doi:10.1063/1.2036974
Neugebauer, Johannes, Louwerse, Manuel J., Belanzoni, Paola, Wesolowski, Tomasz A., Baerends, Evert Jan (2005) Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding. The Journal of Chemical Physics, 123 (11). 114101pp. doi:10.1063/1.2033749
Kudo, K., Fukui, H. (2005) Calculation of nuclear magnetic shieldings using an analytically differentiated relativistic shielding formula. The Journal of Chemical Physics, 123 (11). 114102pp. doi:10.1063/1.2032408
Krykunov, Mykhaylo, Autschbach, Jochen (2005) Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory. The Journal of Chemical Physics, 123 (11). 114103pp. doi:10.1063/1.2032428
Mohn, Chris E., Stølen, Svein (2005) Genetic mapping of the distribution of minima on the potential energy surface of disordered systems. The Journal of Chemical Physics, 123 (11). 114104pp. doi:10.1063/1.1991850
Seabra, G. M., Kaplan, I. G., Ortiz, J. V. (2005) Molecular photoionization cross sections in electron propagator theory: Angular distributions beyond the dipole approximation. The Journal of Chemical Physics, 123 (11). 114105pp. doi:10.1063/1.2043087
Edwards, Brian J., Baig, Chunggi, Keffer, David J. (2005) An examination of the validity of nonequilibrium molecular-dynamics simulation algorithms for arbitrary steady-state flows. The Journal of Chemical Physics, 123 (11). 114106pp. doi:10.1063/1.2035079
Chamorro, Eduardo, PĂ©rez, Patricia (2005) Condensed-to-atoms electronic Fukui functions within the framework of spin-polarized density-functional theory. The Journal of Chemical Physics, 123 (11). 114107pp. doi:10.1063/1.2033689
Subotnik, Joseph E., Dutoi, Anthony D., Head-Gordon, Martin (2005) Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates. The Journal of Chemical Physics, 123 (11). 114108pp. doi:10.1063/1.2033687
Zillich, R. E., Paesani, F., Kwon, Y., Whaley, K. B. (2005) Path integral methods for rotating molecules in superfluids. The Journal of Chemical Physics, 123 (11). 114301pp. doi:10.1063/1.1998847
Catalán, J., de Paz, J. L. G. (2005) The molecular symmetry and electronic spectroscopy of 7-azaindole dimer: Its proton-transfer channels. The Journal of Chemical Physics, 123 (11). 114302pp. doi:10.1063/1.2012327
Van Doren, Jane M., Kerr, Donna M., Miller, Thomas M., Viggiano, A. A. (2005) Electron attachment and detachment, and the electron affinities of C5F5N and C5HF4N. The Journal of Chemical Physics, 123 (11). 114303pp. doi:10.1063/1.2032967
Banerjee, Sumana, Gangopadhyay, Gautam (2005) Laser cooling of vibrational degrees of freedom of a molecular system. The Journal of Chemical Physics, 123 (11). 114304pp. doi:10.1063/1.2032928
Mayor, E., Velasco, A. M., Martín, I. (2005) Rotational line-integrated photoabsorption cross sections corresponding to the δ(0,0) band of NO:A molecular quantum-defect orbital procedure. The Journal of Chemical Physics, 123 (11). 114305pp. doi:10.1063/1.2018799
Paolini, Stefano, Fantoni, Stefano, Moroni, Saverio, Baroni, Stefano (2005) Computational spectroscopy of helium-solvated molecules: Effective inertia, from small He clusters toward the nanodroplet regime. The Journal of Chemical Physics, 123 (11). 114306pp. doi:10.1063/1.2032969
Rizzo, Antonio, Cappelli, Chiara, Junquera-Hernández, José Miguel, Sánchez de Merás, Alfredo M. J., Sánchez-Marín, José, Wilson, David J. D., Helgaker, Trygve (2005) A computational study of some electric and magnetic properties of gaseous BF3 and BCl3. The Journal of Chemical Physics, 123 (11). 114307pp. doi:10.1063/1.2034487
Venkatesan, T. S., Mahapatra, S. (2005) Exploring the Jahn-Teller and pseudo-Jahn-Teller conical intersections in the ethane radical cation. The Journal of Chemical Physics, 123 (11). 114308pp. doi:10.1063/1.2032927
Cao, Zhiji, Balasubramanian, K. (2005) Theoretical studies of UO2(H2O)n2+,NpO2(H2O)n+, and PuO2(H2O)n2+ complexes (n=4–6) in aqueous solution and gas phase. The Journal of Chemical Physics, 123 (11). 114309pp. doi:10.1063/1.2018754
Gómez-Carrasco, Susana, Roncero, Octavio, González-Sánchez, Lola, Hernández, M. Luz, Alvariño, José M., Paniagua, Miguel, Aguado, Alfredo (2005) F+OH reactive collisions on new excited A″3 and A′3 potential-energy surfaces. The Journal of Chemical Physics, 123 (11). 114310pp. doi:10.1063/1.2046669
Svendsen, A., El Ghazaly, M. O. A., Andersen, L. H. (2005) Molecular size effect in NCO and NCS dianion resonances. The Journal of Chemical Physics, 123 (11). 114311pp. doi:10.1063/1.2037627
Cimas, Alvaro, Rayón, Víctor M., Aschi, Massimiliano, Barrientos, Carmen, Sordo, José A., Largo, Antonio (2005) Computational study of the reaction of N(D2) atoms with CH2F radicals: An example of a barrier-free reaction involving very high internal energies. The Journal of Chemical Physics, 123 (11). 114312pp. doi:10.1063/1.2000255
Metz, Ricardo B., Nicolas, Christophe, Ahmed, Musahid, Leone, Stephen R. (2005) Direct determination of the ionization energies of FeO and CuO with VUV radiation. The Journal of Chemical Physics, 123 (11). 114313pp. doi:10.1063/1.2032947
Tang, Jian, McKellar, A. R. W. (2005) Infrared spectra of seeded hydrogen clusters: (para-H2)N–N2O and (ortho-H2)N–N2O, N=2–13. The Journal of Chemical Physics, 123 (11). 114314pp. doi:10.1063/1.2032989
Senthil Kumar, V., Kumaran, V. (2005) Voronoi cell volume distribution and configurational entropy of hard-spheres. The Journal of Chemical Physics, 123 (11). 114501pp. doi:10.1063/1.2011390
Rezus, Y. L. A., Bakker, H. J. (2005) On the orientational relaxation of HDO in liquid water. The Journal of Chemical Physics, 123 (11). 114502pp. doi:10.1063/1.2009729
Sung, Bong June, Yethiraj, Arun (2005) Molecular-dynamics simulations for nonclassical kinetics of diffusion-controlled bimolecular reactions. The Journal of Chemical Physics, 123 (11). 114503pp. doi:10.1063/1.2035081
Jansen, Thomas la Cour, Hayashi, Tomoyuki, Zhuang, Wei, Mukamel, Shaul (2005) Stochastic Liouville equations for hydrogen-bonding fluctuations and their signatures in two-dimensional vibrational spectroscopy of water. The Journal of Chemical Physics, 123 (11). 114504pp. doi:10.1063/1.2008251
Delhommelle, Jerome, Cummings, Peter T., Petravic, Janka (2005) Conductivity of molten sodium chloride in an arbitrarily weak dc electric field. The Journal of Chemical Physics, 123 (11). 114505pp. doi:10.1063/1.2035085
Cho, Minhaeng, Fleming, Graham R. (2005) The integrated photon echo and solvation dynamics. II. Peak shifts and two-dimensional photon echo of a coupled chromophore system. The Journal of Chemical Physics, 123 (11). 114506pp. doi:10.1063/1.1955444
ter Horst, Joop H., Kashchiev, Dimo (2005) Determining the nucleation rate from the dimer growth probability. The Journal of Chemical Physics, 123 (11). 114507pp. doi:10.1063/1.2039076
Trakhtenberg, L. I., Fokeyev, A. A., Dolin, S. P., Mebel, A. M., Lin, S. H. (2005) Temperature and pressure dependences of tunneling rate constant: Density-functional theory potential-energy surface for H-atom transfer in the fluorene-acridine system. The Journal of Chemical Physics, 123 (11). 114508pp. doi:10.1063/1.2018636
Cunsolo, A., Colognesi, D., Sampoli, M., Senesi, R., Verbeni, R. (2005) Signatures of quantum behavior in the microscopic dynamics of liquid hydrogen and deuterium. The Journal of Chemical Physics, 123 (11). 114509pp. doi:10.1063/1.2033807
Yamazaki, Shohei, Kato, Shigeki (2005) Locating the lowest free-energy point on conical intersection in polar solvent: Reference interaction site model self-consistent field study of ethylene and CH2NH2+. The Journal of Chemical Physics, 123 (11). 114510pp. doi:10.1063/1.2038867
Ke, San-Huang, Baranger, Harold U., Yang, Weitao (2005) Models of electrodes and contacts in molecular electronics. The Journal of Chemical Physics, 123 (11). 114701pp. doi:10.1063/1.1993558
Orea, Pedro, López-Lemus, Jorge, Alejandre, José (2005) Oscillatory surface tension due to finite-size effects. The Journal of Chemical Physics, 123 (11). 114702pp. doi:10.1063/1.2018640
Han, Sang Soo, Kang, Jeung Ku, Lee, Hyuck Mo, van Duin, Adri C. T., Goddard, William A. (2005) The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFFHBN development. The Journal of Chemical Physics, 123 (11). 114703pp. doi:10.1063/1.1999628
Han, Sang Soo, Kang, Jeung Ku, Lee, Hyuck Mo, van Duin, Adri C. T., Goddard, William A. (2005) Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption. The Journal of Chemical Physics, 123 (11). 114704pp. doi:10.1063/1.1999629
You, Feng-Qi, Yu, Yang-Xin, Gao, Guang-Hua (2005) Structures and adsorption of binary hard-core Yukawa mixtures in a slitlike pore: Grand canonical Monte Carlo simulation and density-functional study. The Journal of Chemical Physics, 123 (11). 114705pp. doi:10.1063/1.2013247
Kröger, H., Reinke, P., Büttner, M., Oelhafen, P. (2005) Gold cluster formation on a fullerene surface. The Journal of Chemical Physics, 123 (11). 114706pp. doi:10.1063/1.2018838
Pettigrew, Michel F., Resat, Haluk (2005) Modeling signal transduction networks: A comparison of two stochastic kinetic simulation algorithms. The Journal of Chemical Physics, 123 (11). 114707pp. doi:10.1063/1.2018641
Zimbovskaya, Natalya A. (2005) Low-temperature electronic transport through macromolecules and characteristics of intramolecular electron transfer. The Journal of Chemical Physics, 123 (11). 114708pp. doi:10.1063/1.2041387
Tablero, C. (2005) Correlation effects and electronic properties of Cr-substituted SZn with an intermediate band. The Journal of Chemical Physics, 123 (11). 114709pp. doi:10.1063/1.2034447
Ryu, Sunmin, Chang, Jinyoung, Kim, Seong Keun (2005) Interfacial electron dynamics and hot-electron-driven surface photochemistry of carbon tetrachloride on Ag(111). The Journal of Chemical Physics, 123 (11). 114710pp. doi:10.1063/1.2031107
Garcia-Manyes, Sergi, GĂĽell, Aleix G., Gorostiza, Pau, Sanz, Fausto (2005) Nanomechanics of silicon surfaces with atomic force microscopy: An insight to the first stages of plastic deformation. The Journal of Chemical Physics, 123 (11). 114711pp. doi:10.1063/1.2035094
Kondo, Takahiro, Mori, Daisuke, Okada, Ryuta, Sasaki, Masahiro, Yamamoto, Shigehiko (2005) A molecular-beam study of the collision dynamics of methane and ethane upon a graphitic monolayer on Pt(111). The Journal of Chemical Physics, 123 (11). 114712pp. doi:10.1063/1.2046631
Shuford, Kevin L., Ratner, Mark A., Schatz, George C. (2005) Multipolar excitation in triangular nanoprisms. The Journal of Chemical Physics, 123 (11). 114713pp. doi:10.1063/1.2046633
Zhang, Gang, Li, Baowen (2005) Thermal conductivity of nanotubes revisited: Effects of chirality, isotope impurity, tube length, and temperature. The Journal of Chemical Physics, 123 (11). 114714pp. doi:10.1063/1.2036967
Bulacu, Monica, van der Giessen, Erik (2005) Effect of bending and torsion rigidity on self-diffusion in polymer melts: A molecular-dynamics study. The Journal of Chemical Physics, 123 (11). 114901pp. doi:10.1063/1.2035086
Elmer, Sidney P., Park, Sanghyun, Pande, Vijay S. (2005) Foldamer dynamics expressed via Markov state models. I. Explicit solvent molecular-dynamics simulations in acetonitrile, chloroform, methanol, and water. The Journal of Chemical Physics, 123 (11). 114902pp. doi:10.1063/1.2001648
Elmer, Sidney P., Park, Sanghyun, Pande, Vijay S. (2005) Foldamer dynamics expressed via Markov state models. II. State space decomposition. The Journal of Chemical Physics, 123 (11). 114903pp. doi:10.1063/1.2008230
Dominguez-Espinosa, Gustavo, DĂ­az-Calleja, Ricardo, Riande, Evaristo, Gargallo, Ligia, Radic, Deodato (2005) Deconvolution of the relaxations associated with local and segmental motions in poly(methacrylate)s containing dichlorinated benzyl moieties in the ester residue. The Journal of Chemical Physics, 123 (11). 114904pp. doi:10.1063/1.2013252
Backer, J. A., Lowe, C. P., Hoefsloot, H. C. J., Iedema, P. D. (2005) Combined length scales in dissipative particle dynamics. The Journal of Chemical Physics, 123 (11). 114905pp. doi:10.1063/1.2013208
Bier, Markus, Harnau, Ludger, Dietrich, S. (2005) Free isotropic-nematic interfaces in fluids of charged platelike colloids. The Journal of Chemical Physics, 123 (11). 114906pp. doi:10.1063/1.2036975
Abu-Sharkh, Basel (2005) Stability and structure of polyelectrolyte multilayers deposited from salt free solutions. The Journal of Chemical Physics, 123 (11). 114907pp. doi:10.1063/1.2008254
Cherstvy, A. G. (2005) Effect of DNA charge helicity on B-Z DNA transition. The Journal of Chemical Physics, 123 (11). 116101pp. doi:10.1063/1.2036990
Reiher, Markus, Neugebauer, Johannes (2005) Comment on “Gradient-based direct normal-mode analysis” [J. Chem. Phys. 122, 184106 (2005)]. The Journal of Chemical Physics, 123 (11). 117101pp. doi:10.1063/1.2033707

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