Journal of Chemical Physics

Journal of Chemical Physics, Vol.119, No.15 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (65 articles)

7617 - 7620	A molecular picture of hydrophilic and hydrophobic interactions from ab initio density functional theory calculations Meng S, Wang EG, Gao SW
7621 - 7632	Calculation of ionic charging free energies in simulation systems with atomic charges, dipoles, and quadrupoles Herce DH, Darden T, Sagui C
7633 - 7642	Curvature of interatomic surfaces. I. Fundamentals Pendas AM, Luana V
7643 - 7650	Curvature of interatomic surfaces. II. Origin and systematics Pendas AM, Luana V
7651 - 7658	Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations Li XS, Millam JM, Scuseria GE, Frisch MJ, Schlegel HB
7659 - 7671	Spin-dependent pseudopotentials in the solid-state environment: Applications to ferromagnetic and antiferromagnetic metals Cocula V, Starrost F, Watson SC, Carter EA
7672 - 7684	Efficient real-space configuration-interaction method for the simulation of multielectron mixed quantum and classical nonadiabatic molecular dynamics in the condensed phase Larsen RE, Schwartz BJ
7685 - 7692	Solvent rearrangement for an excited electron of I-(H2O)(6): Analog to structural rearrangement of e(-)(H2O)(6) Lee HM, Suh SB, Kim KS
7693 - 7700	Inner-valence states of O-2(+) and dissociation dynamics studied by threshold photoelectron spectroscopy and a configuration interaction calculation Hikosaka Y, Aoto T, Hall RI, Ito K, Hirayama R, Yamamoto N, Miyoshi E
7701 - 7704	H and CH3 eliminations in the photodissociation of chlorotoluene Lin MF, Huang CL, Kislov VV, Mebel AM, Lee YT, Ni CK
7705 - 7713	H-substituted anionic carbon clusters CnH- (n <= 10): Density functional studies and experimental observations Pan L, Rao BK, Gupta AK, Das GP, Ayyub P
7714 - 7724	Electron attachment to CO2 clusters Sommerfeld T, Posset T
7725 - 7736	Structures, energies, and spectra of aqua-silver (I) complexes Lee EC, Lee HM, Tarakeshwar P, Kim KS
7737 - 7740	Polarizability anisotropies of rare gas van der Waals dimers studied by laser-induced molecular alignment Minemoto S, Tanji H, Sakai H
7741 - 7748	A one-photon laser induced fluorescence and a sequential two-photon optical-optical double resonance excitation study of the vibrational structure of the (B)over-tilde (1)A(1)(pi pi(*)) state of thiophosgene, Cl2CS Fujiwara T, Lim EC, Moule DC
7749 - 7755	The Ar-HCCCN van der Waals complex: Microwave spectroscopy and coupled cluster calculations Huckauf A, Jager W, Botschwina P, Oswald R
7756 - 7762	Singular value decomposition approach for the approximate coupled-cluster method Kinoshita T, Hino O, Bartlett RJ
7763 - 7771	Ionization of the xenon fluorides Buth C, Santra R, Cederbaum LS
7772 - 7784	Investigation of some Rydberg states of ketene by two-photon resonance-enhanced multiphoton ionization spectroscopy Wang SL, Shi YJ, Denommee S, Simard B, Lee YP
7785 - 7788	The vibration-rotation emission spectrum of MgH2 Shayesteh A, Appadoo DRT, Gordon I, Bernath PF
7789 - 7799	Vacuum ultraviolet laser pulsed field ionization photoelectron study of trans-2-butene Woo HK, Lau KC, Zhan JP, Ng CY, Li CL, Li WK, Johnson PM
7800 - 7804	Global minima for rare gas clusters containing one alkali metal ion Hernandez-Rojas J, Wales DJ
7805 - 7813	Laser-induced fluorescence and fluorescence depletion spectroscopy of SCCS- Nakajima M, Yoneda Y, Sumiyoshi Y, Nagata T, Endo Y
7814 - 7823	The ground and excited state potential energy surfaces of nitromethane related to its dissociation dynamics after excitation at 193 nm Arenas JF, Otero JC, Pelaez D, Soto J
7824 - 7837	The dissociation adiabaticity parameter and the strong field dissociation of H-2(+) Paci JT, Wardlaw DM
7838 - 7856	Global ab initio potential energy surfaces for the lowest three doublet states (1 (2)A', 2 (2)A('), and 1 (2)A('')) of the BrH2 system Kurosaki Y, Takayanagi T
7857 - 7863	Delayed ionization of the zirconium Met-Car, Zr8C12 Stairs JR, Davis KM, Peppernick SJ, Castleman AW
7864 - 7870	The role of triplet states in the long wavelength absorption region of bromine nitrate Peterson KA, Li YM, Francisco JS, Zou P, Webster CE, Perez LM, Hall MB, North SW
7871 - 7886	A detailed study of the dynamics of the O(D-1)+HCl -> OH+Cl, ClO+H reactions Martinez T, Hernandez ML, Alvarino JM, Aoiz FJ, Rabanos VS
7887 - 7892	Dissociative electron attachment to nitroethane: C2H5NO2 Pelc A, Sailer W, Matejcik S, Scheier P, Mark TD
7893 - 7902	The NH and ND stretching fundamentals of (ND2H)-N-14 Snels M, Hollenstein H, Quack M
7903 - 7912	Rotational spectroscopy of a weak complex of thiirane and ethyne: The identification and properties of a highly nonlinear S center dot center dot center dot H-C hydrogen bond Batten RC, Cole GC, Legon AC
7913 - 7923	Studies of electron transfer in NaI with pump-probe femtosecond photoelectron spectroscopy Arasaki Y, Takatsuka K, Wang K, McKoy V
7924 - 7930	Backfiring and nonannihilation collisions in the Belousov-Zhabotinsky medium Wang JC, Mann I
7931 - 7942	Dielectric relaxation of lower alcohols in the whole fluid phase Hiejima Y, Yao M
7943 - 7951	Many-spin quantum dynamics during cross polarization in 8CB Chattah AK, Alvarez GA, Levstein PR, Cucchietti FM, Pastawski HM, Raya J, Hirschinger J
7952 - 7956	Liquid-vapor criticality in a fluid of charged hard dumbbells Daub CD, Patey GN, Camp PJ
7957 - 7963	Scaling function of the critical binary mixture methanol-cyclohexane Behrends R, Kaatze U, Schach M
7964 - 7971	Quantum mechanical/molecular mechanical studies of a novel reaction catalyzed by proton transfers in ambient and supercritical states of water Takahashi H, Hashimoto H, Nitta T
7972 - 7978	Hydrated structure of ammonia-water molecule pair via the free energy gradient method: Realization of zero gradient and force balance on free energy surfaces Nagae Y, Oishi Y, Naruse N, Nagaoka M
7979 - 7987	Semiclassical mode-coupling factorizations of coherent nonlinear optical response Jansen TL, Mukamel S
7988 - 8001	Chaotropic effect and preferential binding in a hydrophobic interaction model Moelbert S, De Los Rios P
8002 - 8012	Molecular dynamics simulation of molten sodium chlorate Siqueira LJA, Urahata SM, Ribeiro MCC
8013 - 8023	Coarse-graining description of solid systems at nonzero temperature Wu ZB, Diestler DJ, Feng R, Zeng XC
8024 - 8037	Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects Leontyev IV, Vener MV, Rostov IV, Basilevsky MV, Newton MD
8038 - 8046	Computations of solvation free energies for polyatomic ions in water in terms of a combined molecular-continuum approach Vener MV, Leontyev IV, Basilevsky MV
8047 - 8051	Calorimetric search for a tricritical point in mixtures of water, 3-methylpyridine and sodium bromide Van Roie B, Pitsi G, Thoen J
8052 - 8061	The structure of CaCl2 aqueous solutions over a wide range of concentration. Interpretation of diffraction experiments via molecular simulation Chialvo AA, Simonson JM
8062 - 8068	Hydrodynamic boundary conditions, the Stokes-Einstein law, and long-time tails in the Brownian limit Schmidt JR, Skinner JL
8069 - 8074	Locally preferred structure in simple atomic liquids Mossa S, Tarjus G
8075 - 8079	Two-dimensional infrared correlation spectroscopy as a probe of sequential events in the diffusion process of water in poly(epsilon-caprolactone) Peng Y, Wu PY, Yang YL
8080 - 8083	Shear-induced mesostructure in nanoplatelet-polymer networks Lin-Gibson S, Schmidt G, Kim H, Han CC, Hobbie EK
8084 - 8096	The dynamics of gas-surface energy exchange in collisions of Ar atoms with omega-functionalized self-assembled monolayers Day BS, Shuler SF, Ducre A, Morris JR
8097 - 8102	Simple molecular model for the binding of antibiotic molecules to bacterial ion channels Mafe S, Ramirez P, Alcaraz A
8103 - 8111	Dynamical nature of least stable fluctuation modes of lamellar structure observed in a nonionic surfactant/water system Imai M, Nakaya K, Kawakatsu T, Seto H
8112 - 8123	Theory for the force-stretched double-stranded chain molecule Liu F, Dai LR, Ou-Yang ZC
8124 - 8132	Maximum-entropy calculation of the end-to-end distance distribution of force-stretched chains Dai LR, Liu F, Ou-Yang ZC
8133 - 8139	Adsorption of oppositely charged polyelectrolytes onto a charged rod Messina R
8140 - 8149	Chain entanglements and fracture energy in interfaces between immiscible polymers Silvestri L, Brown HR, Carra S, Carra S
8150 - 8157	Modeling of DNA compaction by polycations Dias RS, Pais AACC, Miguel MG, Lindman B
8158 - 8161	Neutron spin-echo investigation of the dynamics of block copolymer micelles Castelletto V, Hamley IW, Yang Z, Haeussler W
8162 - 8174	A constrained maximum entropy method in polymer statistics La Penna G
8175 - 8188	Surface forces induced by ideal equilibrium polymers van der Gucht J, Besseling NAM, Fleer GJ
8189 - 8196	Conformational evolution of initially straight flexible and stiff polymers over extended time periods via the scaling law methodology Dimitrakopoulos P
8197 - 8202	Reaching large lengths and long times in polymer dynamics simulations van Heukelum A, Barkema GT