Journal of Chemical Physics

Journal of Chemical Physics, Vol.111, No.13 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (57 articles)

5633 - 5636	Single molecule thermal rotation and diffusion: Acetylene on Cu(001) Lauhon LJ, Ho W
5637 - 5640	Glass transition of one-dimensional molecular chains of p-nitroaniline confined in AlPO4-5 nanopores revealed by dielectric spectroscopy Wubbenhorst M, Klap GJ, Jansen JC, van Bekkum H, van Turnhout J
5641 - 5644	The influence of polymer on the diffusion of a spherical tracer Berezhkovskii AM, Bezrukov SM, Bicout DJ, Weiss GH
5645 - 5655	A combination of Kohn-Sham density functional theory and multi-reference configuration interaction methods Grimme S, Waletzke M
5656 - 5667	A reexamination of exchange energy functionals Tsuneda T, Suzumura T, Hirao K
5668 - 5675	Slippage of initial conditions for the Redfield master equation Gaspard P, Nagaoka M
5676 - 5690	Non-Markovian stochastic Schrodinger equation Gaspard P, Nagaoka M
5691 - 5705	Low-order scaling local electron correlation methods. I. Linear scaling local MP2 Schutz M, Hetzer G, Werner HJ
5706 - 5729	Coulomb energies of icosahedral h orbitals Judd BR, Lo E
5730 - 5740	Prediction of electron paramagnetic resonance g-tensors of transition metal complexes using density functional theory: First applications to some axial d(1)MEX(4) systems Patchkovskii S, Ziegler T
5741 - 5753	Transition state wave packet study of hydrogen diffusion on Cu(100) surface Zhang DH, Light JC, Lee SY
5754 - 5756	Direct observation of rotational transitions of the CO-CO dimer Xu YJ, Jager W
5757 - 5763	Collisional dynamics of Bi-2 A(0(u)(+)). I. Quantum-resolved vibrational energy transfer for v '=0-4 Franklin RE, Perram GP
5764 - 5770	The structure and ground state dynamics of Ar-IH McIntosh A, Wang Z, Castillo-Chara J, Lucchese RR, Bevan JW, Suenram RD, Legon AC
5771 - 5779	Photodissociation dynamics of CH2BrCl studied using resonance enhanced multiphoton ionization (REMPI) with time-of-flight mass spectrometry McGivern WS, Li RJ, Zou P, North SW
5780 - 5782	A coupled-cluster study of the HOBr -> HBrO transition state Li ZJ, Francisco JS
5783 - 5794	Magnetic and microwave field effects for single rotational levels of the 0(0)(0)-band of oxalylfluoride in cooled jet conditions Makarov VI, Khmelinskii IV, Kochubei SA, Ishchenko VN
5795 - 5807	Nuclear spin relaxation in paramagnetic complexes of S=1: Electron spin relaxation effects Bertini I, Kowalewski J, Luchinat C, Nilsson T, Parigi G
5808 - 5823	Modified Born-Oppenheimer basis for nonadiabatic coupling: Application to the vibronic spectrum of HD+ Tuvi I, Band YB
5824 - 5828	A failing of coupled-states calculations for inelastic and pressure-broadening cross sections: Calculations on CO2-Ar Roche CF, Dickinson AS, Hutson JM
5829 - 5837	Using stretching and bending vibrations to direct the reaction of Cl atoms with isocyanic acid (HNCO) Woods E, Cheatum CM, Crim FF
5838 - 5850	A theoretical investigation of the nature of the pi-H interaction in ethene-H2O, benzene-H2O, and benzene-(H2O)(2) Tarakeshwar P, Choi HS, Lee SJ, Lee JY, Kim KS, Ha TK, Jang JH, Lee JG, Lee H
5851 - 5865	Valence one-electron and shake-up ionization bands of carbon clusters. I. The C-n (n=3,5,7,9) chains Deleuze MS, Giuffreda MG, Francois JP, Cederbaum LS
5866 - 5872	Photoswitch and nonlinear optical switch: Theoretical studies on 1,2-bis-(3-thienyl)-ethene derivatives Majumdar D, Lee HM, Kim J, Kim KS, Mhin BJ
5873 - 5881	Accurate nonadiabatic couplings for H-3: Application to predissociation Schneider IF, Orel AE
5882 - 5896	The photodissociation of HNCO in the S-1 band: A five-dimensional classical trajectory study Klossika JJ, Schinke R
5897 - 5904	Investigation of an H-bonded dimer: Calculations of bonding structures and temperature dependence of the librational substructure of the OH-stretching band Laenen R, Simeonidis K, Ludwig R
5905 - 5908	Infrared laser velocity modulation spectrum of the nu(3) fundamental band of HBBr+ Hunt NT, Collet D, Liu Z, Davies PB
5909 - 5921	The averaged density matrix in the coordinate representation: Application to the calculation of the far-wing line shapes for H2O Ma Q, Tipping RH
5922 - 5928	Benzene-argon S-1 intermolecular potential energy surface Fernandez B, Koch H, Makarewicz J
5929 - 5937	Reverse saturable absorption in C-60-doped porous glasses studied by single- and double-pulse pump-probe experiments Schell J, Ohlmann D, Brinkmann D, Levy R, Joucla M, Rehspringer JL, Honerlage B
5938 - 5946	First-order correction to classical nucleation theory: A density functional approach Barrett J
5947 - 5954	Percolation for a model of statistically inhomogeneous random media Quintanilla J, Torquato S
5955 - 5963	Monte Carlo simulation study of the high-temperature phase diagram of model C-60 molecules Hasegawa M, Ohno K
5964 - 5974	Equation of state for thermodynamic properties of chain fluids near-to and far-from the vapor-liquid critical region Jiang JW, Prausnitz JM
5975 - 5985	Voronoi polyhedra analysis of the local structure of water from ambient to supercritical conditions Jedlovszky P
5986 - 5994	Structures and electronic phases of the bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) clusters and kappa-(BEDT-TTF) salts: A theoretical study based on ab initio molecular orbital methods Imamura Y, Ten-no S, Yonemitsu K, Tanimura Y
5995 - 5998	HF stretching-bending combination bands for small complexes in solid argon Andrews L, Souter PF
5999 - 6010	Solvation and intramolecular reorganization in 9,9 '-bianthryl: Analysis of resonance Raman excitation profiles and ab initio molecular orbital calculations Scholes GD, Fournier T, Parker AW, Phillips D
6011 - 6015	Multipole moments of water molecules in clusters and ice Ih from first principles calculations Batista ER, Xantheas SS, Jonsson H
6016 - 6025	Electric field impact on solvated electron reactions: Trapping of randomly walking electron Fedorenko SG, Krissinel EB, Burshtein AI
6026 - 6035	Orbital-free molecular dynamics simulations of melting in Na-8 and Na-20: Melting in steps Aguado A, Lopez JM, Alonso JA, Stott MJ
6036 - 6041	Infrared spectra of (NO)(2)(-) and (NO)(2)(+) isomers trapped in solid neon Andrews L, Zhou MF
6042 - 6046	Magnetic circular dichroism of Nd3+ and Yb3+ ions in LiNbO3 crystals Bonardi C, Carvalho RA, Basso HC, Terrile MC, Cruz GK, Bausa LE, Sole JG
6047 - 6052	Integral equations for the density profiles of infinitely polydisperse fluids at a hard wall Bryk P, Patrykiejew A, Reszko-Zygmunt J, Sokolowski S, Henderson D
6053 - 6060	Hydride nucleation and formation of hydride growth centers on oxidized metallic surfaces-kinetic theory Ben-Eliyahu Y, Brill M, Mintz MH
6061 - 6068	A new mechanism for penetrant diffusion in amorphous polymers: Molecular dynamics simulations of phenol diffusion in bisphenol-A-polycarbonate Hahn O, Mooney DA, Muller-Plathe F, Kremer K
6069 - 6081	Monte Carlo simulations of hydrophobic polyelectrolytes: Evidence of complex configurational transitions Chodanowski P, Stoll S
6082 - 6099	Initial stages of nucleation in phase separating polymer blends Lefebvre AA, Lee JH, Jeon HS, Balsara NP, Hammouda B
6100 - 6106	Calculation of static vibrational polarizabilities of polymers: Poly(HF) in two configurations Otto P, Martinez A, Ladik J
6107 - 6120	From Rouse dynamics to local relaxation: A neutron spin echo study on polyisobutylene melts Richter D, Monkenbusch M, Allgeier J, Arbe A, Colmenero J, Farago B, Bae YC, Faust R
6121 - 6128	Segmental dynamics of miscible polymer blends: Comparison of the predictions of a concentration fluctuation model to experiment Kamath S, Colby RH, Kumar SK, Karatasos K, Floudas G, Fytas G, Roovers JEL
6129 - 6135	Relating colloidal particle interactions to gel structure using Brownian dynamics simulations and the Fuchs stability ratio Mellema M, van Opheusden JHJ, van Vliet T
6136 - 6143	Quadrupolar and polar anisotropy in end-grafted alpha-helical poly(gamma-benzyl-L-glutamate) on solid substrates Chang YC, Frank CW, Forstmann GG, Johannsmann D
6144 - 6145	Comment on "Remarks on the information entropy maximization method and extended thermodynamics" Robertson B
6146 - 6147	Response to "Comment on 'Remarks on the information entropy maximization method and extended thermodynamics' " Eu BC
6148 - 6149	Comment on "Fine and magnetic hyperfine structure in the A(2)Pi and X-2 Sigma(+) states of yttrium monoxide" Simard B, Watson JKG, Merer AJ, Steimle TC