Journal of Chemical Physics

Journal of Chemical Physics, Vol.115, No.17 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (53 articles)

7807 - 7810	Formation of chain-folded structures in supercooled polymer melts Meyer H, Muller-Plathe F
7811 - 7813	The absence of a rheological effect on the spreading of small drops Neogi P, Ybarra RM
7814 - 7821	Connections between coupled cluster and generalized valence bond theories Van Voorhis T, Head-Gordon M
7822 - 7831	Operator formulation of centroid dynamics for Bose-Einstein and Fermi-Dirac statistics Blinov N, Roy PN
7832 - 7842	Applications of higher order composite factorization schemes in imaginary time path integral simulations Jang SJ, Jang SM, Voth GA
7843 - 7851	A quantum mechanical method for calculating nonlinear optical properties of condensed phase molecules coupled to a molecular mechanics field: A quadratic multiconfigurational self-consistent-field/molecular mechanics response method Poulsen TD, Ogilby PR, Mikkelsen KV
7852 - 7858	Kerr relaxation of anisotropic dielectric particles and Neel relaxation of anisotropic magnetic particles after a sudden change of field Felderhof BU, Jones RB
7859 - 7864	Estimating equilibrium properties from non-Hamiltonian dynamics VandeVondele J, Rothlisberger U
7865 - 7871	Biorthogonal approach for explicitly correlated calculations using the transcorrelated Hamiltonian Hino O, Tanimura Y, Ten-no S
7872 - 7880	A direct dynamics study of the H-2 elimination from 2,5-dihydrofuran Martinez-Nunez E, Marques JMC, Vazquez SA
7881 - 7891	Measurement of bipolar moments for photofragment angular correlations in ion imaging experiments Nestorov VK, Hinchliffe RD, Uberna R, Cline JI, Lorenz KT, Chandler DW
7892 - 7896	High-resolution laser spectroscopy of LiAr: Improved interaction potential and spin-rotation-coupling in the ground state X (2)Sigma(+) Bruhl R, Zimmermann D
7897 - 7906	Wave packet calculations for H-2(v(1)=10-14)+H-2(v(2)=0-2): Reaction and dissociation mechanisms di Domenico D, Hernandez MI, Martinez JC
7907 - 7923	Barrier recrossing in the vinylidene-acetylene isomerization reaction: A five-dimensional ab initio quantum dynamical investigation Schork R, Koppel H
7924 - 7934	Spatial discrimination of Rydberg tagged molecular photofragments in an inhomogeneous electric field Monti OLA, Cruse HA, Softley TP, Mackenzie SR
7935 - 7944	Electronic structure of chromium oxides, CrOn- and CrOn (n=1-5) from photoelectron spectroscopy and density functional theory calculations Gutsev GL, Jena P, Zhai HJ, Wang LS
7945 - 7952	Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study Jasper AW, Hack MD, Chakraborty A, Truhlar DG, Piecuch P
7953 - 7956	How does the closing of the ring affect the electric properties of sulphur dioxide? A comparison with the open and closed form of ozone Xenides D, Maroulis G
7957 - 7967	Dipole, dipole-quadrupole, and dipole-octopole polarizability of adamantane, C10H16, from refractive index measurements, depolarized collision-induced light scattering, conventional ab initio and density functional theory calculations Maroulis G, Xenides D, Hohm U, Loose A
7968 - 7974	Spectroscopy and calculations of weakly bound gallium complexes with ammonia and monomethylamine Li SG, Rothschopf GK, Pillai D, Sohnlein BR, Wilson BM, Yang DS
7975 - 7984	Broadening of Er3+ electronic states in phosphate glasses Francini R, Grassano UM, Tarasov GG
7985 - 7992	Reaction rates for proton transfer over small barriers and connection to transition state theory Lill MA, Helms V
7993 - 8005	Molecular dynamics simulation of proton transport with quantum mechanically derived proton hopping rates (Q-HOP MD) Lill MA, Helms V
8006 - 8013	Spectral inhomogeneity induced by vacancies and thermal phonons and associated observables in time- and frequency-domain nonlinear spectroscopy: I-2 isolated in matrix argon Bihary Z, Karavitis M, Gerber RB, Apkarian VA
8014 - 8023	An ansatz-based variational path integral centroid approach to vibrational energy relaxation in simple liquids Poulsen JA, Rossky PJ
8024 - 8031	Path integral centroid molecular-dynamics evaluation of vibrational energy relaxation in condensed phase Poulsen JA, Rossky PJ
8032 - 8037	Pressure-dependent studies on hydration of the C-H group in formic acid Chang HC, Jiang JC, Chao MC, Lin MS, Lin SH, Chen HY, Hsueh HC
8038 - 8043	Statistical thermodynamics of lattice models Xing JH
8044 - 8048	Pairs of pseudopure states for 4-and 5-qubit nuclear magnetic resonance systems Fung BM
8049 - 8059	Quantification of the orientational disorder in ortho-dichlorotetramethylbenzene: A single crystal deuterium nuclear magnetic resonance and x-ray study of the site populations Brauniger T, Poupko R, Luz Z, Zimmermann H, Haeberlen U
8060 - 8073	Band structures and thermoelectric properties of the clathrates Ba8Ga16Ge30, Sr8Ga16Ge30, Ba8Ga16Si30, and Ba8In16Sn30 Blake NP, Latturner S, Bryan JD, Stucky GD, Metiu H
8074 - 8082	The dynamics of ethylene adsorption on Pt(111) into di-sigma and pi-bonded states Carlsson AF, Madix RJ
8083 - 8088	Formulation of thermodynamics for the glassy state: Configurational energy as a modest source of energy Nieuwenhuizen TM
8089 - 8100	Monte Carlo simulations of peptide adsorption on solid surfaces (Monte Carlo simulations of peptide adsorption) Song D, Forciniti D
8101 - 8111	Breaking the NO bond on Rh, Pd, and Pd3Mn alloy (100) surfaces: A quantum chemical comparison of reaction paths Loffreda D, Delbecq F, Simon D, Sautet P
8112 - 8124	A critical comparison of equilibrium, non-equilibrium and boundary-driven molecular dynamics techniques for studying transport in microporous materials Arya G, Chang HC, Maginn EJ
8125 - 8132	The interactions between ionic surfactants and phosphatidylcholine vesicles: Conductometry Tsao HK, Tseng WL
8133 - 8140	A fast x-ray photoelectron spectroscopy study of the adsorption and temperature-dependent decomposition of propene on Ni(100) Whelan CM, Neubauer R, Borgmann D, Denecke R, Steinruck HP
8141 - 8151	Transient nucleation distributions and fluxes at intermediate times and sizes Shneidman VA
8152 - 8156	Collision of hydrogen atom with single-walled carbon nanotube: Adsorption, insertion, and healing Ma YC, Xia YU, Zhao MW, Ying MJ, Liu XD, Liu PJ
8157 - 8171	Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001) Nasluzov VA, Rivanenkov VV, Gordienko AB, Neyman KM, Birkenheuer U, Rosch N
8172 - 8177	The competition between chemical bonding and magnetism in the adsorption of atomic Ni on MgO(100) Markovits A, Skalli MK, Minot C, Pacchioni G, Lopez N, Illas F
8178 - 8184	Localized oscillations and Fraunhofer diffraction in crystalline phases of a monolayer Galvan-Miyoshi J, Ramos S, Ruiz-Garcia J, Castillo R
8185 - 8192	Nonlinear optical response of molecule in inhomogeneous solvation environment: A response theory formalism Jorgensen S, Ratner MA, Mikkelsen KV
8193 - 8203	Metal electrode-chemisorbate bonding: General influence of surface bond polarization on field-dependent binding energetics and vibrational frequencies Wasileski SA, Koper MTM, Weaver MJ
8204 - 8208	Anistropic hole formation in thin polymer films confined by walls Suh KY, Lee HH
8209 - 8216	CO/Rh(111): Vibrational frequency shifts and lateral interactions in adsorbate layers Linke R, Curulla D, Hopstaken MJP, Niemantsverdriet JW
8217 - 8220	Improved phase diagram of polyelectrolyte solutions Nishida K, Kaji K, Kanaya T
8221 - 8225	Role of the attractive portion of the Lennard-Jones potential in the homogeneity of melts of isotactic and syndiotactic polypropylene Clancy TC, Mattice WL
8226 - 8230	Morphology of symmetric block copolymer in a cylindrical pore Sevink GJA, Zvelindovsky AV, Fraaije JGEM, Huinink HP
8231 - 8237	Calculation of the chemical potential of chain molecules using the staged particle deletion scheme Boulougouris GC, Economou IG, Theodorou DN
8238 - 8250	Anomalous dielectric behavior of undulated lipid membranes. Theoretical model and dielectric spectroscopy measurements of the ripple phase of phosphatidylcholine Raudino A, Castelli F, Briganti G, Cametti C
8251 - 8252	Electronic structure and spectroscopy of copper dichloride Lorenz M, Smith AM, Bondybey VE