Journal of Chemical Physics

Journal of Chemical Physics, Vol.121, No.10 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (67 articles)

4449 - 4452	Molecular description of the collapse of hydrophobic polymer chains in water Livadaru L, Kovalenko A
4453 - 4460	Rate constants from the reaction path Hamiltonian. I. Reactive flux simulations for dynamically correct rates Peters B, Bell AT, Chakraborty A
4461 - 4466	Rate constants from the reaction path Hamiltonian. II. Nonseparable semiclassical transition state theory Peters B, Bell AT, Chakraborty A
4467 - 4478	Accurate and highly efficient calculation of the highly excited pure OH stretching resonances of O(D-1)HCl, using a combination of methods Bian WS, Poirier B
4479 - 4485	An explicitly correlated second order Moller-Plesset theory using a frozen Gaussian geminal May AJ, Manby FR
4486 - 4493	Unbiased expectation values from diffusion quantum Monte Carlo simulations with a fixed number of walkers Bosa I, Rothstein SM
4494 - 4500	Local properties of quantum chemical systems: The LoProp approach Gagliardi L, Lindh R, Karlstrom G
4501 - 4515	Reconciling semiclassical and Bohmian mechanics. I. Stationary states Poirier B
4516 - 4527	Mechanism analysis of controlled quantum dynamics in the coordinate representation Sharp RW, Rabitz H
4528 - 4533	Gaussian-type function set without prolapse H-1 through Bi-83 for the Dirac-Fock-Roothaan equation Tatewaki H, Watanabe Y
4534 - 4539	Altered inertial response of generic degrees of freedom Melchionna S
4540 - 4549	Selective hyperfine excitation of N2H+ by He: Potential energy surface, cross sections, and propensity rules Daniel F, Dubernet ML, Meuwly M
4550 - 4558	Femtosecond pump-probe spectroscopy of I-2 in a dense rare gas environment: A mixed quantum/classical study of vibrational decoherence Meier C, Beswick JA
4559 - 4569	Electron scattering from tetrafluoroethylene Panajotovic R, Jelisavcic M, Kajita R, Tanaka T, Kitajima M, Cho H, Tanaka H, Buckman SJ
4570 - 4576	Analysis of two intramolecular proton transfer processes in terms of the reaction force Toro-Labbe A, Gutierrez-Oliva S, Concha MC, Murray JS, Politzer P
4577 - 4584	Polarization spectroscopy of gaseous tropolone in a strong electric field Wu CY, He YG, Kong W
4585 - 4598	Theoretical study of excitations in furan: Spectra and molecular dynamics Gromov EV, Trofimov AB, Vitkovskaya NM, Koppel H, Schirmer J, Meyer HD, Cederbaum LS
4599 - 4604	Accurate intermolecular ground state potential of the Ne-HCl van der Waals complex Fajin JLC, Cacheiro JL, Fernandez B
4605 - 4618	Direct versus resonances mediated F+OH collisions on a new (3)A('') potential energy surface Gomez-Carrasco S, Gonzalez-Sanchez L, Aguado A, Roncero O, Alvarino JM, Hernandez ML, Paniagua M
4619 - 4627	Electronic photodissociation spectroscopy of Au-n(-)center dot Xe (n=7-11) versus time-dependent density functional theory prediction Gilb S, Jacobsen K, Schooss D, Furche F, Ahlrichs R, Kappes MM
4628 - 4634	Between geometry, stability, and polarizability: Density functional theory studies of silicon clusters Si-n (n=3-10) Pouchan C, Begue D, Zhang DY
4635 - 4641	Ab initio calculations of stationary points on the benzene-Ar and p-difluorobenzene-Ar potential energy surfaces: barriers to bound orbiting states Moulds RJ, Buntine MA, Lawrance WD
4642 - 4649	Electron scattering on OH-(H2O)(n) clusters (n=0-4) Svendsen A, Bluhme H, Seiersen K, Andersen LH
4650 - 4656	Density functional theory study on the bridge structure in dimeric aluminum(III) water complexes Miao Q, Cao Q, Bi SP
4657 - 4664	Structures, energetics, and spectra of hydrated hydroxide anion clusters Lee HM, Tarkeshwar P, Kim KS
4665 - 4670	Dissolution of a base (RbOH) by water clusters Odde S, Lee HM, Kolaski M, Mhin BJ, Kim KS
4671 - 4683	Rotational energy transfer in collisions between CO(X-1 Sigma(+), v=2, J=0, 1, 4, and 6) and He at temperatures from 294 to 15 K Carty D, Goddard A, Sims IR, Smith IWM
4684 - 4690	Photodissociation dynamics of 1,2-butadiene at 157 nm Mu XL, Lu IC, Lee SH, Wang XY, Yang XM
4691 - 4698	The potential energy surface of the Ar-CO complex obtained using high-resolution data Coudert LH, Pak I, Surin L
4699 - 4704	Structural stability and electronic state of transition metal trimers Wu ZJ, Zhang HJ, Meng J, Dai ZW, Han B, Jin PC
4705 - 4710	Polarization effects on the hyper-Raman spectra of carbon tetrachloride: A joint experimental-theoretical study Quinet O, Champagne B, Rodriguez V
4711 - 4715	Structure changes in glassforming liquids upon cooling and compression Patashinski AZ, Ratner MA
4716 - 4723	Mass-fractal clustering and power-law decay of cluster size in 1-propanol aqueous solution Misawa M, Dairoku I, Honma A, Yamada Y, Sato T, Maruyama K, Mori K, Suzuki S, Otomo T
4724 - 4729	A discharge investigation of hydrogen and deuterium atom formation, and parahydrogen and orthodeuterium reconversion Andrews L, Wang XF
4730 - 4739	Stark absorption spectroscopy of indole and 3-methylindole Jalviste E, Ohta N
4740 - 4746	Ab initio molecular-dynamics study of liquid formamide Tsuchida E
4747 - 4758	Raman scattering study on structural and dynamical features of noncrystalline selenium Yannopoulos SN, Andrikopoulos KS
4759 - 4769	Application of time series analysis on molecular dynamics simulations of proteins: A study of different conformational spaces by principal component analysis Alakent B, Doruker P, Camurdan MC
4770 - 4780	H-2 nuclear magnetic resonance study of the molecular motion in cyanoadamantane. I. Supercooled plastically crystalline phase Lusceac SA, Roggatz I, Medick P, Gmeiner J, Rossler EA
4781 - 4794	Single particle jumps in a binary Lennard-Jones system below the glass transition Vollmayr-Lee K
4795 - 4803	Time resolved infrared absorption studies of geminate recombination and vibrational relaxation in OClO photochemistry Bolinger JC, Hayes SC, Reid PJ
4804 - 4809	Reconstruction of the free energy in the metastable region using the path ensemble Bustillos AT, Heermann DW, Cordeiro CE
4810 - 4819	Methyl rotational tunneling dynamics of p-xylene confined in a crystalline zeolite host Nair S, Dimeo RM, Neumann DA, Horsewill AJ, Tsapatsis M
4820 - 4825	Selective bonding of pyrazine to silicon(100)-2x1 surfaces: The role of nitrogen atoms Huang HG, Huang JY, Ning YS, Xu GQ
4826 - 4832	Simulation of the mechanical unfolding of ubiquitin: Probing different unfolding reaction coordinates by changing the pulling geometry Li PC, Makarov DE
4833 - 4838	Low-energy impact of X-(H2O)(n) (X=Cl,I) onto solid surface Koizumi S, Yasumatsu H, Otani S, Kondow T
4839 - 4847	Vibrational dynamics of adsorbed molecules under conditions of photodesorption: Pump-probe SFG spectra of CO/Pt(111) Fournier F, Zheng WQ, Carrez S, Dubost H, Bourguignon B
4848 - 4852	X-ray emission spectroscopy of (2 root 3x2 root 3)R30 degrees CO/Ru(0001): Comparison to c(2x2) CO/Ni(100) and c(2x2)CO/Cu(100) Fohlisch A, Wurth W, Stichler M, Keller C, Nilsson A
4853 - 4864	Polymer adsorption onto random planar surfaces: Interplay of polymer and surface correlations Polotsky A, Schmid F, Degenhard A
4865 - 4873	Structure of short polymers at interfaces: A combined simulation and theoretical study Goel T, Patra CN, Ghosh SK, Mukherjee T
4874 - 4883	Surface ordering of diskotic liquid crystals Bellier-Castella L, Caprion D, Ryckaert JP
4884 - 4892	Trapping time statistics and efficiency of transport of optical excitations in dendrimers Heijs DJ, Malyshev VA, Knoester J
4893 - 4900	Energy density analysis of cluster size dependence of surface-molecule interactions: H-2, C2H2, C2H4, and CO adsorption onto Si(100)-(2x1) surface Nakai H, Katouda M, Kawamura Y
4901 - 4912	Dual control cell reaction ensemble molecular dynamics: A method for simulations of reactions and adsorption in porous materials Lisal M, Brennan JK, Smith WR, Siperstein FR
4913 - 4924	Soft effective interactions between weakly charged polyelectrolyte chains Konieczny M, Likos CN, Lowen H
4925 - 4935	Water network dynamics at the critical moment of a peptide's beta-turn formation: A molecular dynamics study Karvounis G, Nerukh D, Glen RC
4936 - 4940	On the phase diagram of reentrant condensation in polyelectrolyte-liposome complexation Sennato S, Bordi F, Cametti C
4941 - 4950	Simulation of the plastic behavior of amorphous glassy bis-phenol-A-polycarbonate Fortunelli A, Geloni C, Lazzeri A
4951 - 4960	Modeling of intramolecular reactions of polymers: An efficient method based on Brownian dynamics simulations Klenin KV, Langowski J
4961 - 4967	A molecular dynamics simulation study of the alpha-relaxation in a 1,4-polybutadiene melt as probed by the coherent dynamic structure factor Smith GD, Bedrov D, Paul W
4968 - 4973	A theory of polymer solutions without the mean-field approximation in Flory-Huggins theory Qiao BF, Zhao DL
4974 - 4986	Continuous polydispersity in a self-consistent field theory for diblock copolymers Sides SW, Fredrickson GH
4987 - 4997	Interactions between colloidal particles in polymer solutions: A density functional theory study Patel N, Egorov SA
4998 - 5004	Micellization behavior of star-block copolymers in a selective solvent: A Brownian dynamics simulation approach Huh J, Kim KH, Ahn CH, Jo WH
5005 - 5011	Classical density functional study of mixed amphiphile mesostructures Christopher PS, Oxtoby DW
5012 - 5021	The orientational order parameters of a dendritic liquid crystal organo-siloxane tetrapode oligomer, determined using polarized infrared spectroscopy Merkel K, Kocot A, Vij JK, Mehl GH, Meyer T
5022 - 5023	Single-ensemble nonequilibrium path-sampling estimates of free energy differences (vol 120, pg 10876, 2004) Ytreberg FM, Zuckerman DM