Journal of Chemical Physics

Journal of Chemical Physics, Vol.121, No.16 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (71 articles)

7545 - 7548	On the influence of the water electrostatic field on the amide group vibrational frequencies Bour P
7549 - 7552	Bound state spectroscopy of NH-He Kerenskaya G, Schnupf U, Heaven MC, van der Avoird A
7553 - 7556	Coexistence of two different anion states in polyacene nanocluster anions Mitsui M, Kokubo S, Ando N, Matsumoto Y, Nakajima A, Kaya K
7557 - 7561	Optimal linearized Poisson-Boltzmann theory applied to the simulation of flexible polyelectrolytes in solution Bathe M, Grodzinsky AJ, Tidor B, Rutledge GC
7562 - 7564	Hydrogen bond mediated rotor-ring coupling in acetic acid-benzoic acid mixed dimer Nandi CK, Hazra MK, Chakraborty T
7565 - 7576	Quantum-classical limit of quantum correlation functions Sergi A, Kapral R
7577 - 7585	Accuracy of gates in a quantum computer based on vibrational eigenstates Babikov D
7586 - 7594	Accurate calculation of core-electron binding energies: Multireference perturbation treatment Shirai S, Yamamoto S, Hyodo S
7595 - 7600	Calculations of static and dynamic polarizabilities of excited states by means of density functional theory Jansik B, Jonsson D, Salek P, Agren H
7601 - 7613	Spectral implementation of some quantum algorithms by one- and two-dimensional nuclear magnetic resonance Das R, Kumar A
7614 - 7623	Density functional theory for hyperfine coupling constants with the restricted-unrestricted approach Rinkevicius Z, Telyatnyk L, Vahtras O, Agren H
7624 - 7631	Triplet instability in doublet systems Szalay PG, Vazquez J, Simmons C, Stanton JF
7632 - 7646	The behavior of density functionals with respect to basis set. I. The correlation consistent basis sets Wang NX, Wilson AK
7647 - 7657	Multiscale quantum propagation using compact-support wavelets in space and time Wang HX, Acevedo R, Molle H, Mackey JL, Kinsey JL, Johnson BR
7658 - 7670	Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born-Oppenheimer trajectories Zhu CY, Nangia S, Jasper AW, Truhlar DG
7671 - 7680	Correlation energy of many-electron systems: A modified Colle-Salvetti approach Ragot S, Cortona P
7681 - 7691	Quantum wave-packet dynamics of H+HLi scattering: Reaction cross section and thermal rate constant Padmanaban R, Mahapatra S
7692 - 7700	Photoelectron spectroscopy and density functional theory of puckered ring structures of Group 13 metal-ethylenediamine Li SG, Fuller JF, Wang X, Sohnlein BR, Bhowmik P, Yang DS
7701 - 7707	Evolution spectrum of C-60 isomers in buffer gas Li P, Ning XJ
7708 - 7710	Radial subshell splittings and double-zeta functions in many-electron atoms Koga T, Matsuyama H
7711 - 7716	New approximations for calculating dispersion coefficients Cybulski SM, Haley TP
7717 - 7724	The nonmetallicity of molybdenum clusters Zhang WQ, Ran XR, Zhao HT, Wang LC
7725 - 7734	A three-dimensional He-NaH potential energy surface for rovibrational energy transfer studies Taylor BK
7735 - 7742	Electronic spectra of iron monohydride in the infrared near 1.35 and 1.58 mu m Balfour WJ, Brown JM, Wallace L
7743 - 7747	Calculated optical and magnetic properties of hexafluorouranate(V) anion: UF6- Arratia-Perez R, Hernandez-Acevedo L, Malli GL
7748 - 7755	A mass spectrometric and density functional study of the intermetallic molecules AuBe, AuMg, and AuCa Balducci G, Ciccioli A, Gigli G
7756 - 7763	Structural and electronic properties of Si-n, Si-n(+), and AlSin-1 (n=2-13) clusters: Theoretical investigation based on ab initio molecular orbital theory Nigam S, Majumder C, Kulshreshtha SK
7764 - 7775	Effect of absolute laser phase on reaction paths in laser-induced chemical reactions Bandrauk AD, Sedik EWS, Matta CF
7776 - 7783	Dissociative multiphoton ionization of NO2 studied by time-resolved imaging Eppink ATJB, Whitaker BJ, Gloaguen E, Soep B, Coroiu AM, Parker DH
7784 - 7794	Vibrational dynamics of medium strength hydrogen bonds: Fourier transform infrared spectra and band contour analysis of the DF stretching region of (CH2)(2)S-DF Goubet M, Asselin P, Soulard P, Lewerenz M, Latajka Z
7795 - 7802	The acidity of tert-butyl alcohol in near- and supercritical water: A polarizable continuum approach Jitariu LC, Masters AJ, Hillier IH
7803 - 7812	Spectroscopic identification of the CO-H2O 2-1 cluster trapped in an argon matrix Abe H, Yamada KMT
7813 - 7820	The effects of connectivity, coherence, and trapping on energy transfer in simple light-harvesting systems studied using the Haken-Strobl model with diagonal disorder Gaab KM, Bardeen CJ
7821 - 7828	Nucleation near the spinodal: Limitations of mean field density functional theory Wilemski G, Li JS
7829 - 7839	Identifiability analysis of models for reversible intermolecular two-state excited-state processes coupled with species-dependent rotational diffusion monitored by time-resolved fluorescence depolarization Szubiakowski JP, Dale RE, Boens N, Ameloot M
7840 - 7848	Ions in water: The microscopic structure of a concentrated HCl solution Botti A, Bruni F, Imberti S, Ricci MA, Soper AK
7849 - 7854	Phonons in suspensions of hard sphere colloids: Volume fraction dependence Kriegs H, Petekidis G, Fytas G, Penciu RS, Economou EN, Schofield AB
7855 - 7868	Water motion in reverse micelles studied by quasielastic neutron scattering and molecular dynamics simulations Harpham MR, Ladanyi BM, Levinger NE, Herwig KW
7869 - 7882	Decay of correlation functions in hard-sphere mixtures: Structural crossover Grodon C, Dijkstra M, Evans R, Roth R
7883 - 7895	Theoretical study of the local structure and Raman spectra of CaO-SiO2 binary melts Wu YQ, Jiang GC, You JL, Hou HY, Chen H, Xu KD
7896 - 7900	Finite concentration effects on diffusion-controlled reactions Senapati S, Wong CF, McCammon JA
7901 - 7907	One-, two-, and three-photon absorption induced fluorescence of a novel chromophore in chloroform solution Wang Y, Tai OYH, Wang CH, Jen AKY
7908 - 7913	Libration induced stretching mode excitation for pump-probe spectroscopy in pure liquid water Amir W, Gallot G, Hache F
7914 - 7925	Single molecule photon emission statistics in the slow modulation limit Zheng YJ, Brown FLH
7926 - 7931	Melting points and thermal expansivities of proton-disordered hexagonal ice with several model potentials Koyama Y, Tanaka H, Gao GT, Zeng XC
7932 - 7945	Why hyperpolarizabilities fall short of the fundamental quantum limits Tripathy K, Moreno JP, Kuzyk MG, Coe BJ, Clays K, Kelley AM
7946 - 7954	Adsorption and dissociation of NO on stepped Pt(533) Backus EHG, Eichler A, Grecea ML, Kleyn AW, Bonn M
7955 - 7965	Electric field and temperature effects on water in the narrow nonpolar pores of carbon nanotubes Vaitheeswaran S, Rasaiah JC, Hummer G
7966 - 7972	Competitive interaction between two different spherical sinks McDonald N, Strieder W
7973 - 7986	Raman-scattering elucidation of the giant isotope effect in hydrogen-ion blistering of silicon Moutanabbir O, Terreault B
7987 - 7995	Lattice-Boltzmann simulation of coalescence-driven island coarsening Basagaoglu H, Green CT, Meakin P, McCoy BJ
7996 - 8002	Equilibrium and kinetics: Water confined in carbon nanotubes as one-dimensional lattice gas Zhou X, Li CQ, Iwamoto M
8003 - 8009	Temperature dependence of the structure of Langmuir films of normal-alkanes on liquid mercury Kraack H, Ocko BM, Pershan PS, Tamam L, Deutsch M
8010 - 8013	Self-directed growth of benzonitrile line on H-terminated Si(001) surface Lee JY, Cho JH
8014 - 8020	Simulations of stable pores in membranes: System size dependence and line tension Tolpekina TV, den Otter WK, Briels WJ
8021 - 8028	Nucleation in cylindrical capillaries Husowitz B, Talanquer V
8029 - 8038	Hybrid atomistic-coarse-grained treatment of thin-film lubrication. II Wu ZB, Diestler DJ, Zeng XC
8039 - 8049	Laser pulse control of ultrafast heterogeneous electron transfer: A computational study Wang LX, May V
8050 - 8057	Green's function formalism coupled with Gaussian broadening of discrete states for quantum transport: Application to atomic and molecular wires Tada T, Kondo M, Yoshizawa K
8058 - 8067	Molecular beam investigation of hydrogen dissociation on Si(001) and Si(111) surfaces Durr M, Hofer U
8068 - 8078	Tacticity effects on the barriers to rotation of the ester methyl group in poly (methyl methacrylate): A deuteron magnetic resonance study Cereghetti PM, Kind R, Higgins JS
8079 - 8097	Molecular theory of dielectric relaxation in nematic dimers Stocchero M, Ferrarini A, Moro GJ, Dunmur DA, Luckhurst GR
8098 - 8103	Kinetics of polymer translocation through a pore Matsuyama A
8104 - 8112	Transcription-driven twin supercoiling of a DNA loop: A Brownian dynamics study Mielke SP, Fink WH, Krishnan VV, Gronbech-Jensen N, Benham CJ
8113 - 8119	Importance of chain-chain interactions on the band gap of trans-polyacetylene as predicted by second-order perturbation theory Pino R, Scuseria GE
8120 - 8127	Self-consistent mode-coupling theory for the viscosity of rodlike polyelectrolyte solutions Miyazaki K, Bagchi B, Yethiraj A
8128 - 8137	Equation of state and liquid-vapor equilibria of one- and two-Yukawa hard-sphere chain fluids: Theory and simulation Kalyuzhnyi YV, McCabe C, Whitebay E, Cummings PT
8138 - 8146	Structure and rheological behavior of casein micelle suspensions during ultrafiltration process Pignon F, Belina G, Narayanan T, Paubel X, Magnin A, Gesan-Guiziou G
8147 - 8157	A reactive force field simulation of liquid-liquid phase transitions in phosphorus Ballone P, Jones RO
8158 - 8162	Chain conformation in two-dimensional dense state Wang XR, Foltz VJ
8163 - 8164	Comment on "Postnucleation droplet growth in supersaturated gas with arbitrary vapor concentration" [J. Chem. Phys. 120, 10455 (2004)] Vesala T, Kulmala M, Wagner PE