Journal of Chemical Physics

Journal of Chemical Physics, Vol.113, No.23 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (41 articles)

10429 - 10437	High order finite difference algorithms for solving the Schrodinger equation in molecular dynamics. II. Periodic variables Guantes R, Farantos SC
10438 - 10450	Concerted electron and proton transfer: Transition from nonadiabatic to adiabatic proton tunneling Georgievskii Y, Stuchebrukhov AA
10451 - 10458	Scaling reduction of the perturbative triples correction (T) to coupled cluster theory via Laplace transform formalism Constans P, Ayala PY, Scuseria GE
10459 - 10463	Ewald sums for Yukawa potentials Salin G, Caillol JM
10464 - 10476	Optimal charge-shaping functions for the particle-particle-particle-mesh (P3M) method for computing electrostatic interactions in molecular simulations Hunenberger PH
10477 - 10485	On the role of coherence in the transition from kinetics to dynamics: Theory and application to femtosecond unimolecular reactions Moller KB, Henriksen NE, Zewail AH
10486 - 10504	Density-functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit (II): Examination of functional dependence Mitani M, Yamaki D, Takano Y, Kitagawa Y, Yoshioka Y, Yamaguchi K
10505 - 10511	Quantitative harmonization of the three molecular orbital, valence bond, and broken symmetry approaches to the exchange coupling constant: Corrections and discussion Mouesca JM
10512 - 10523	Critical assessment of the performance of the semiempirical divide and conquer method for single point calculations and geometry optimizations of large chemical systems van der Vaart A, Suarez D, Merz KM
10524 - 10534	Rovibrational Hamiltonians for general polyatomic molecules in spherical polar parametrization. III. Global vs local axis system and angular coordinates Mladenovic M
10535 - 10550	First overtone helium nanodroplet isolation spectroscopy of molecules bearing the acetylenic CH chromophore Callegari C, Conjusteau A, Reinhard I, Lehmann KK, Scoles G
10551 - 10559	Energy disposal in the two-photon laser-assisted reaction in xenon and chlorine gas mixtures Kohel J, Keto JW
10560 - 10571	Adiabatic and vertical ionization energies of 1,4-diazabicyclo[2,2,2]-octane measured by zero electron kinetic energy spectroscopy and Rydberg extrapolation Watkins MJ, Cockett MCR
10572 - 10582	Third-order derivatives of the dipole moment function for the ozone molecule Sulakshina ON, Borkov YG, Tyuterev VG, Barbe A
10583 - 10596	Intramolecular vibrational redistribution in aromatic molecules. I. Eigenstate resolved CH stretch first overtone spectra of benzene Callegari A, Merker U, Engels P, Srivastava HK, Lehmann KK, Scoles G
10597 - 10604	Dissociation dynamics of the water molecule on the (A)over-tilde B-1(1) electronic surface Yang XF, Hwang DW, Lin JJ, Ying X
10605 - 10614	Multiple configuration quantum/classical treatments of reaction dynamics Wang LC, Meurer WJ, McCoy AB
10615 - 10634	Inherent structures and nonequilibrium dynamics of one-dimensional constrained kinetic models: A comparison study Crisanti A, Ritort F, Rocco A, Sellitto M
10635 - 10641	Mass and size dependence of single ion dynamics in molten monohalides Alcaraz O, Trullas J
10642 - 10650	A two-chain path integral model of positronium Larrimore L, McFarland RN, Sterne PA, Bug ALR
10651 - 10662	Computing the classical mechanical vibrational echo with the fluctuating frequency approximation Williams RB, Loring RF
10663 - 10675	Resolving the hydrogen bond dynamics conundrum Luzar A
10676 - 10684	Ab initio molecular dynamics simulation of LiBr association in water Izvekov S, Philpott MR
10685 - 10690	Microscopic treatment of substrate effects on linear and quadratic optical response of model Langmuir-Blodgett multilayers Panhuis MIN, Munn RW
10691 - 10696	Analysis of linear and quadratic optical response of mixed Langmuir-Blodgett films of stearic acid and 5-CT Panhuis MIN, Munn RW
10697 - 10702	The role of defects at low concentrations in the NH3/TiO2(110) adsorption system: An Auger-photoelectron coincidence spectroscopy study Siu WK, Bartynski RA, Hulbert SL
10703 - 10711	Refractory metals in molten salts: Theory and simulation of geometry, electronic structure, and electron transport Koslowski T
10712 - 10716	Squeeze elastic deformation and contact area of a rubber adhesive Tordjeman P, Papon E, Villenave JJ
10717 - 10722	Evidence of repulsive interactions between NO, O, and N on Ir(110). A fast x-ray photoelectron spectroscopy study de Wolf CA, Bakker JW, Wouda PT, Nieuwenhuys BE, Baraldi A, Lizzit S, Kiskinova M
10723 - 10732	On the structure of trapped holes in borosilicates Shkrob IA, Tarasov VF
10733 - 10743	First-principles molecular-dynamics study of surface disordering of the (0001) face of hexagonal ice Mantz YA, Geiger FM, Molina LT, Molina MJ, Trout BL
10744 - 10752	Simplified embedding schemes for the quantum-chemical description of neutral and charged point defects in SiO2 and related dielectrics Erbetta D, Ricci D, Pacchioni G
10753 - 10760	Site switching and restructuring of oxygen adlayers induced by high coverage NO on Co{101(1)over-bar0} at 100 K Gu J, King DA
10761 - 10767	Evaluation of liquid-vapor density profiles for associating fluids in pores from density-functional theory Pizio O, Patrykiejew A, Sokolowski S
10768 - 10775	Depletion interaction between spheres immersed in a solution of ideal polymer chains Tuinier R, Vliegenthart GA, Lekkerkerker HNW
10776 - 10783	Effects of stiffness on the flow behavior of polymers Dua A, Cherayil BJ
10784 - 10792	Effects of ion size and valence on ion distribution in mixed counterion systems of rodlike polyelectrolyte solution. I. Mixed-size counterion systems with same valence Nishio T, Minakata A
10793 - 10808	Thermodynamics and mechanical properties of random copolymer networks Schulz M
10809 - 10817	Nuclear magnetic resonance proton-spin relaxation study of the local director fluctuations in the lyotropic liquid crystal: Potassium laurate/1-decanol/water Rodriguez CR, Chavez FV, Pusiol DJ, Neto AMF, Seitter RO
10818 - 10819	Alternative solution for diffusion to two spheres with first-order surface reaction Strieder W, Saddawi S
10820 - 10822	Young-Laplace equation for liquid crystal interfaces Rey AD