Journal of Chemical Physics

Journal of Chemical Physics, Vol.111, No.10 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (54 articles)

4359 - 4361	Folding of a 16-residue helical peptide using molecular dynamics simulation with Tsallis effective potential Pak Y, Wang SM
4362 - 4372	Tailored grids for numerical simulation of quantum molecular dynamics Dumont RS, Assalone R
4373 - 4382	A comparison of techniques for predicting higher order correlation effects: Diatomic dissociation energies Feller D
4383 - 4396	Bosonized squeezed-state coupled-cluster approach to electron correlations in nonlinear spectroscopy Chernyak V, Mukamel S
4397 - 4405	New means of spatially manipulating molecules with light Seideman T
4406 - 4413	Quantum wave packet dynamics with trajectories: Application to reactive scattering Wyatt RE
4414 - 4423	Optimal intermediates in staged free energy calculations Lu ND, Kofke DA
4424 - 4430	Basis-set convergence of the molecular electric dipole moment Halkier A, Klopper W, Helgaker T, Jorgensen P
4431 - 4441	Derivation of thermal equations of state for quantum systems using the quasi-Gaussian entropy theory Apol MEF, Amadei A, Berendsen HJC, Di Nola A
4442 - 4452	Diatomics-in-ionic-systems and ab initio predictions for the stationary points on potential energy surfaces of the (HF)(n) clusters (n=3-6) Grigorenko BL, Moskovsky AA, Nemukhin AV
4453 - 4459	Optimized constant pressure stochastic dynamics Kolb A, Dunweg B
4460 - 4465	The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: Application to the BF3 center dot center dot center dot NH3 and C2H4 center dot center dot center dot SO2 dimers Salvador P, Duran M
4466 - 4471	Lie algebraic approach to potential energy surface for symmetric triatomic molecules Ding SL, Zheng YJ
4472 - 4477	Molecular-field splitting and vibrational structure in the phosphorus 2p photoelectron spectrum of PF3 Borve KJ, Saethre LJ, Bozek JD, True J, Thomas TD
4478 - 4486	Molecular-field splitting of the 2p(3/2) peak in x-ray photoelectron spectra of second-row atoms: A theoretical study of phosphine and phosphorus trifluoride Borve KJ, Thomas TD
4487 - 4496	The vibrational spectra of CO2+, (CO2)(2)(+), CO2-, and (CO2)(2)(-) trapped in solid neon Thompson WE, Jacox ME
4497 - 4509	Photodetachment of free hexahalogenometallate doubly charged anions in the gas phase: [ML6](2-), (M=Re, Os, Ir, Pt; L=Cl and Br) Wang XB, Wang LS
4510 - 4522	A nine-dimensional perturbative treatment of the vibrations of methane and its isotopomers Wang XG, Sibert EL
4523 - 4534	Photodissociation dynamics of H2S on new coupled ab initio potential energy surfaces Simah D, Hartke B, Werner HJ
4535 - 4547	The 5a(1)(-1) photoionization of oriented CF3I molecules: Angular distributions of the ka(1) and ke photoelectron continua Downie P, Powis I
4548 - 4557	Infrared spectra and density functional calculations of Cu(CO)(1-4)(+), Cu(CO)(1-3), and Cu(CO)(1-3)(-) in solid neon Zhou MF, Andrews L
4558 - 4568	Photodissociating trimethylamine at 193 nm to probe dynamics at a conical intersection and to calibrate detection efficiency of radical products Forde NR, Morton ML, Curry SL, Wrenn SJ, Butler LJ
4569 - 4576	Electron binding to valence and multipole states of molecules: Nitrobenzene, para- and meta-dinitrobenzenes Desfrancois C, Periquet V, Lyapustina SA, Lippa TP, Robinson DW, Bowen KH, Nonaka H, Compton RN
4577 - 4588	Hybrid quantum/classical simulation and kinetic study of the vibrational predissociation of Cl-2 center dot center dot center dot Ne-n (n=2, 3) Bastida A, Miguel B, Zuniga J, Requena A, Halberstadt N, Janda KC
4589 - 4597	Photoionization of C-60 by large scale one-center density functional explicit continuum wave-function Venuti M, Stener M, De Alti G, Decleva P
4598 - 4612	Collision-induced intersystem crossing from NH(a (1)Delta,b (1)Sigma(+)) to NH(A (3)Pi): Gateway-mediated and direct mechanisms Mo Y, Ottinger C, Shen G
4613 - 4620	Static polarizabilities of Na-n (n <= 9) clusters: An all-electron density functional study Calaminici P, Jug K, Koster AM
4621 - 4628	Hyper-Rayleigh scattering of azulenic donor-acceptor molecules at 1064 and 1907 nm Woodford JN, Wang CH, Asato AE, Liu RSH
4629 - 4634	Deuterium isotope effect in the phase memory time of triplet pyrimidine in benzene Chan IY, Dernis MS
4635 - 4639	On the short time motion of hydrogen-bonded molecules in supercooled water De Santis A, Ercoli A, Rocca D
4640 - 4649	Equation of state for fluid mixtures of hard spheres and heteronuclear hard dumbbells Barrio C, Solana JR
4650 - 4658	Structural transitions in nitrogen molecular clusters: Experiment and simulation Calvo F, Torchet G, de Feraudy MF
4659 - 4662	Synthesis of a cubic Ge3N4 phase at high pressures and temperatures Serghiou G, Miehe G, Tschauner O, Zerr A, Boehler R
4663 - 4671	Velocity correlations in liquid hydrogen fluoride Balucani U, Bertolini D, Sutmann G, Tani A, Vallauri R
4672 - 4687	Multistate continuum theory for multiple charge transfer reactions in solution Soudackov A, Hammes-Schiffer S
4688 - 4697	Dynamical nucleation theory: Calculation of condensation rate constants for small water clusters Kathmann SM, Schenter GK, Garrett BC
4698 - 4703	Density, temperature, and bond-length dependence of dynamic friction on a molecular bond Vergeles M, Szamel G
4704 - 4713	Interpretation of x-ray emission spectra: NO adsorbed on Ru(001) Staufer M, Birkenheuer U, Belling T, Nortemann F, Rosch N, Stichler M, Keller C, Wurth W, Menzel D, Pettersson LGM, Fohlisch A, Nilsson A
4714 - 4723	Simulations of crystal growth from Lennard-Jones melt: Detailed measurements of the interface structure Huitema HEA, Vlot MJ, van der Eerden JP
4724 - 4728	Characterization of fullerenes and fullerene derivatives by small-angle neutron scattering and transmission measurements Melnichenko YB, Wignall GD, Compton RN, Bakale G
4729 - 4735	Surface enhanced Raman scattering in the near infrared using metal nanoshell substrates Oldenburg SJ, Westcott SL, Averitt RD, Halas NJ
4736 - 4742	Statistical thermodynamics of lattice models in zeolites: Implications of local versus global mean field interactions Ayappa KG
4743 - 4755	About surface reaction kinetics on probabilistic and fractal substrates Moiny F, Dumont M
4756 - 4761	The electronic structure of polyaniline and doped phases studied by soft x-ray absorption and emission spectroscopies Magnuson M, Guo JH, Butorin SM, Agui A, Sathe C, Nordgren J, Monkman AP
4762 - 4773	Chain formation in homogeneous gas-liquid nucleation of polar fluids ten Wolde PR, Oxtoby DW, Frenkel D
4774 - 4779	Variations in chain compactness and topological complexity uncover folding processes in the relaxation dynamics of unfolded in vacuo lysozyme Arteca GA, Velazquez I, Reimann CT, Tapia O
4780 - 4789	Stress distributions in flowing aggregated colloidal suspensions Silbert LE, Farr RS, Melrose JR, Ball RC
4790 - 4799	General recurrence theory of ligand binding on a three-dimensional lattice Kong Y
4800 - 4806	Phase behavior of a simple model of globular proteins Sear RP
4807 - 4816	Modified Gouy-Chapman theory for an ion-penetrable charged membrane Hsu JP, Kuo YC
4817 - 4826	Improved hydrodynamic interaction in macromolecular bead models Carrasco B, de la Torre JG
4827 - 4838	Microstructural changes in a colloidal liquid in the shear thinning and shear thickening regimes Newstein MC, Wang H, Balsara NP, Lefebvre AA, Shnidman Y, Watanabe H, Osaki K, Shikata T, Niwa H, Morishima Y
4839 - 4850	Analytical integral equation theory for a restricted primitive model of polyelectrolytes and counterions within the mean spherical approximation. I. Thermodynamic properties von Solms N, Chiew YC
4851 - 4852	Critical properties of the oblique to homeotropic anchoring transition at nematic liquid-crystal surfaces Braun FN