Journal of Chemical Physics

Journal of Chemical Physics, Vol.119, No.23 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (73 articles)

12045 - 12048	Exploring the Opsin shift with ab initio methods: Geometry and counterion effects on the electronic spectrum of retinal Schreiber M, Buss V, Sugihara M
12049 - 12052	Reduction of the hydrophobic attraction between charged solutes in water Dzubiella J, Hansen JP
12053 - 12056	Enhanced hydrolysis at monolayer MgO films Savio L, Celasco E, Vattuone L, Rocca M
12057 - 12062	Quantum dynamics scattering study of AB+CDE reactions: A seven-dimensional treatment for the H-2+C2H reaction Wang DY
12063 - 12076	A new approach to calculating the memory kernel of the generalized quantum master equation for an arbitrary system-bath coupling Shi Q, Geva E
12077 - 12083	Recovery of the Smoluchowski-Collins-Kimball kinetics parameters from fluorescence quenching decays Klos J, Molski A
12084 - 12095	Absolute entropy and free energy of fluids using the hypothetical scanning method. I. Calculation of transition probabilities from local grand canonical partition functions Szarecka A, White RP, Meirovitch H
12096 - 12105	Absolute entropy and free energy of fluids using the hypothetical scanning method. II. Transition probabilities from canonical Monte Carlo simulations of partial systems White RP, Meirovitch H
12106 - 12118	Monte Carlo wave-function approach to the quantum-phase dynamics of a dissipative molecular system interacting with a single-mode amplitude-squeezed field Nakano M, Kishi R, Nitta T, Yamaguchi K
12119 - 12128	Heat capacity estimators for random series path-integral methods by finite-difference schemes Predescu C, Sabo D, Doll JD, Freeman DL
12129 - 12137	Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes Staroverov VN, Scuseria GE, Tao JM, Perdew JP
12138 - 12152	Core-hole Hamiltonians and corrected equivalent core model for systems with equivalent atoms Kryzhevoi NV, Dobrodey NV, Cederbaum LS
12153 - 12162	Similarity transformed semiclassical dynamics Van Voorhis T, Heller EJ
12163 - 12168	A nonequilibrium Monte Carlo approach to potential refinement in inverse problems Wilding NB
12169 - 12178	The Kramers' restricted complete active space self-consistent-field method for two-component molecular spinors and relativistic effective core potentials including spin-orbit interactions Kim YS, Lee YS
12179 - 12193	Practical evaluation of condensed phase quantum correlation functions: A Feynman-Kleinert variational linearized path integral method Poulsen JA, Nyman G, Rossky PJ
12194 - 12204	Self-consistent density matrix algorithm for electronic structure and excitations of molecules and aggregates Mukamel S, Berman O
12205 - 12223	A fast-Fourier transform method to solve continuum-electrostatics problems with truncated electrostatic interactions: Algorithm and application to ionic solvation and ion-ion interaction Peter C, van Gunsteren WF, Hunenberger PH
12224 - 12230	Electron rescattering and the dissociative ionization of alcohols in intense laser light Rajgara FA, Krishnamurthy M, Mathur D
12231 - 12244	Theoretical calculations of the Xe chemical shifts in cryptophane cages Sears DN, Jameson CJ
12245 - 12250	Laser spectroscopy of NiI: Ground and low-lying electronic states Tam WS, Leung JWH, Hu SM, Cheung ASC
12251 - 12256	Density and binding forces: Rotational barrier of ethane Rico JF, Lopez R, Ema I, Ramirez G
12257 - 12263	A comparative study of electron and positron scattering from chlorobenzene (C6H5Cl) and chloropentafluorobenzene (C6F5Cl) molecules Makochekanwa C, Sueoka O, Kimura M
12264 - 12270	Collision-induced absorption in the rototranslational band of dense hydrogen gas Gustafsson M, Frommhold L, Bailly D, Bouanich JP, Brodbeck C
12271 - 12278	A systematic ab initio study of the structure and vibrational spectroscopy of HgCl2, HgBr2, and HgBrCl Balabanov NB, Peterson KA
12279 - 12290	Kohn-Sham density-functional study of the adsorption of acetylene and vinylidene on iron clusters, Fe-n/Fe-n(+) (n=1-4) Chretien S, Salahub DR
12291 - 12300	Kohn-Sham density-functional study of the formation of benzene from acetylene on iron clusters, Fe/Fe-n(+) (n=1-4) Chretien S, Salahub DR
12301 - 12307	Finite temperature behavior of impurity doped Lithium cluster, Li6Sn Joshi K, Kanhere DG
12308 - 12315	Dynamics of electronic excitation in collisions of alkali atoms with noble-gas atoms using atomic core potentials Reyes A, Micha DA
12316 - 12322	Dynamics of spin-orbit recoupling in collisions of alkali atoms with noble-gas atoms using atomic core potentials Reyes A, Micha DA
12323 - 12334	A theoretical investigation of valence and Rydberg electronic states of acrolein Aquilante F, Barone V, Roos BO
12335 - 12341	Highly predissociative levels of CH3S (A(2)A(1)) detected with degenerate four-wave mixing Liu CP, Matsuda Y, Lee YP
12342 - 12350	Autoionization in I and I-2 observed by multiphoton ionization and photoelectron spectroscopy: Two atomic iodine Rydberg series built on the ...5s(2)5p(4) (3) P-1 ion core and revised value for the I+(P-3(1)) limit Gu YY, Chojnacki AM, Zietkiewicz CJ, Senin AA, Eden JG
12351 - 12359	One-photon mass-analyzed threshold ionization spectroscopy of 2-bromopropene (2-C3H5Br): Analysis of vibration and internal rotation in the cation Lee M, Kim MS
12360 - 12371	Theoretical studies of intersystem crossing effects in the O(P-3,D-1)+H-2 reaction Maiti B, Schatz GC
12372 - 12385	Cross-relaxation between macromolecular and solvent spins: The role of long-range dipole couplings Halle B
12386 - 12392	Ab initio molecular dynamics study of polarization effects on ionic hydration in aqueous AlCl3 solution Ikeda T, Hirata M, Kimura T
12393 - 12398	Mechanism of unidirectional motions of chiral molecular motors driven by linearly polarized pulses Hoki K, Yamaki M, Koseki S, Fujimura Y
12399 - 12408	Fast relaxation in the structural glass and glassy crystal of ethanol and cyano cyclohexane: a quasielastic light scattering study Surovtsev NV, Adichtchev SV, Wiedersich J, Novikov VN, Rossler EA
12409 - 12416	Stationary points and dynamics in high-dimensional systems Wales DJ, Doye JPK
12417 - 12431	Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone-water systems Bernasconi L, Sprik M, Hutter J
12432 - 12438	Near-infrared spectroscopic study of water at high temperatures and pressures Jin YS, Ikawa S
12439 - 12441	Departures from the correlation of time- and temperature-dependences of the alpha-relaxation in molecular glass-formers Roland CM, Paluch M, Rzoska SJ
12442 - 12456	Application of database methods to the prediction of B3LYP-optimized polyhedral water cluster geometries and electronic energies Anick DJ
12457 - 12461	Influence of ions on the hydrogen-bond structure in liquid water Omta AW, Kropman MF, Woutersen S, Bakker HJ
12462 - 12472	Excited-state charge transfer dynamics in systems of aromatic adsorbates on TiO2 studied with resonant core techniques Schnadt J, O'Shea JN, Patthey L, Kjeldgaard L, Ahlund J, Nilson K, Schiessling J, Krempasky J, Shi M, Karis O, Glover C, Siegbahn H, Martensson N, Bruhwiler PA
12473 - 12478	Equilibration in two chambers connected by a capillary Dagdug L, Berezhkovskii AM, Shvartsman SY, Weiss GH
12479 - 12486	A cunning strategy in design of polymeric nanomaterials with novel microstructures Huang L, He XH, He TB, Liang HJ
12487 - 12491	Asymptotic relations between time-lag and higher moments of transient nucleation flux Shneidman VA
12492 - 12498	Effect of a static electric field on the vibrational and electronic properties of a compressed CO adlayer on Pt(110) in nonaqueous electrolyte as probed by infrared reflection-absorption spectroscopy and infrared-visible sum-frequency generation spectroscopy Vidal F, Busson B, Tadjeddine A, Peremans A
12499 - 12502	Structural quantum isotope effects in amorphous beryllium hydride Sampath S, Lantzky KM, Benmore CJ, Neuefeind J, Siewenie JE, Egelstaff PA, Yarger JL
12503 - 12509	Core level spectroscopy and reactivity of coadsorbed K+O layers on reconstructed Rh(110) surfaces Gunther S, Marbach H, Imbihl R, Baraldi A, Lizzit S, Kiskinova M
12510 - 12524	A new methodology and model for characterization of nucleation and growth kinetics in solids Safarik DJ, Mullins CB
12525 - 12533	NO adsorption on Rh(100). I. Structural characterization of the adlayers Bondino F, Comelli G, Baraldi A, Vesselli E, Rosei R, Goldoni A, Lizzit S, Bungaro C, de Gironcoli S, Baroni S
12534 - 12539	NO adsorption on Rh(100). II. Stability of the adlayers Bondino F, Comelli G, Baraldi A, Vesselli E, Rosei R, Goldoni A, Lizzit S
12540 - 12546	Structure and dynamics of liquid water adsorbed on the external walls of carbon nanotubes Marti J, Gordillo MC
12547 - 12552	C-60 bonding to graphite and boron nitride surfaces Reinke P, Feldermann H, Oelhafen P
12553 - 12562	Rotational effects in dissociation of H-2 on Pd(111): Quantum and classical study Busnengo HF, Pijper E, Kroes GJ, Salin A
12563 - 12568	Effect of an external electric field on the charge transport parameters in organic molecular semiconductors Sancho-Garcia JC, Horowitz G, Bredas JL, Cornil J
12569 - 12576	Molecular-dynamics simulations of the ethanol liquid-vapor interface Taylor RS, Shields RL
12577 - 12585	Hydrogen bonding between adsorbed deprotonated glycine molecules on Cu(110) Nyberg M, Odelius M, Nilsson A, Pettersson LGM
12586 - 12592	The effect of discrete attractive fluid-wall interaction potentials on adsorption isotherms of Lennard-Jones fluid in cylindrical pores Zhang XR, Cao DP, Wang WC
12593 - 12604	Examination of liquid metal surfaces through angular and energy measurements of inert gas collisions with liquid Ga, In, and Bi Manning M, Morgan JA, Castro DJ, Nathanson GM
12605 - 12610	Formation of neutral and charged gold carbonyls on highly facetted gold nanostructures Chau TD, de Bocarme TV, Kruse N, Wang RLC, Kreuzer HJ
12611 - 12620	Density-functional theory for polar fluids at functionalized surfaces. I. Fluid-wall association Tripathi S, Chapman WG
12621 - 12628	Structure of polyelectrolytes in 3 : 1 salt solutions Sarraguca JMG, Skepo M, Pais AACC, Linse P
12629 - 12634	Depletion interactions induced by flexible polymers in solutions of rod-like macromolecules Wang XL, Chatterjee AP
12635 - 12644	Adsorption of rod-like polyelectrolytes onto weakly charged surfaces Cheng H, de la Cruz MO
12645 - 12666	Lattice model of equilibrium polymerization. IV. Influence of activation, chemical initiation, chain scission and fusion, and chain stiffness on polymerization and phase separation Dudowicz J, Freed KF, Douglas JF
12667 - 12672	Effect of polymer-polymer interactions on the surface tension of colloid-polymer mixtures Moncho-Jorda A, Rotenberg B, Louis AA
12673 - 12679	Anomalous diffusion of vibrational energy in proteins Yu X, Leitner DM
12680 - 12681	Comment on "Strontium clusters: Many-body potential, energetics, and structural transitions" [J. Chem. Phys. 115, 3640 (2001)] Doye JPK, Calvo F
12682 - 12682	Six-dimensional variational calculation of the bending energy levels of HF trimer and DF trimer (vol 115, pg 9781, 2001) Wang XG, Carrington T