Journal of Chemical Physics

Journal of Chemical Physics, Vol.114, No.15 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (52 articles)

6499 - 6501	Gas phase ligand field photofragmentation spectroscopy Puskar L, Stace AJ
6502 - 6504	Crystal lattice transition of behenic acid monolayer on pure water surface observed by polarization modulation infrared spectroscopy Ren YZ, Iimura K, Kato T
6505 - 6513	A transversing connection between density functionals Tsuneda T, Kamiya M, Morinaga N, Hirao K
6514 - 6517	On the determination of orientational configurational temperature from computer simulation Chialvo AA, Simonson JM, Cummings PT, Kusalik PG
6518 - 6525	On the concept of temperature for a small isolated system Andersen JU, Bonderup E, Hansen K
6526 - 6538	A new computational scheme for the Dirac-Hartree-Fock method employing an efficient integral algorithm Yanai T, Nakajima T, Ishikawa Y, Hirao K
6539 - 6547	Atom-atom partitioning of intramolecular and intermolecular Coulomb energy Popelier PLA, Kosov DS
6548 - 6556	The accurate determination of molecular equilibrium structures Bak KL, Gauss J, Jorgensen P, Olsen J, Helgaker T, Stanton JF
6557 - 6561	An assumption-violating application of the Lawrance-Knight deconvolution procedure: A retrieval of electronic coupling mechanisms underlying complex spectra Altunata S, Field RW
6562 - 6571	Phase space optimization of quantum representations: Three-body systems and the bound states of HCO Poirier B, Light JC
6572 - 6577	Efficient evaluation of the Coulomb force in density-functional theory calculations Shao YH, White CA, Head-Gordon M
6578 - 6591	Multigrid methods for classical molecular dynamics simulations of biomolecules Sagui C, Darden T
6592 - 6604	A harmonic adiabatic approximation to calculate highly excited vibrational levels of "floppy molecules" Lauvergnat D, Nauts A, Justum Y, Chapuisat X
6605 - 6617	Vector correlations in dissociative photoionization of O-2 in the 20-28 eV range. I. Electron-ion kinetic energy correlations Lafosse A, Brenot JC, Golovin AV, Guyon PM, Hoejrup K, Houver JC, Lebech M, Dowek D
6618 - 6624	Multiphoton ionization and photoelectron spectroscopy of 1,3-trans-butadiene via its 3d pi Rydberg state Liu JB, Anderson SL
6625 - 6630	State-specific reactions HBr+((2)Pi(i),v(+))+(H-2, HBr)-> H2Br+ at low collisional energies Belikov AE, Mullen C, Smith MA
6631 - 6640	Resonance Raman spectroscopy in the dissociative A band of nitrosyl chloride Mackey JL, Johnson BR, Kittrell C, Le LD, Kinsey JL
6641 - 6653	Quantum dressed classical mechanics Billing GD
6654 - 6661	Rotational-state and velocity-subgroup dependence of the rotational alignment of N-2(+) drifted in He Anthony EB, Bierbaum VM, Leone SR
6662 - 6671	Molecular dynamics study of the collision-induced rotational alignment of N-2(+) drifting in helium Baranowski R, Wagner B, Thachuk M
6672 - 6678	Low-energy electron scattering by C2HF5 Bettega MHF, Winstead C, McKoy V
6679 - 6689	Dissociative recombination and excitation of O-2(+): Cross sections, product yields and implications for studies of ionospheric airglows Peverall R, Rosen S, Peterson JR, Larsson M, Al-Khalili A, Vikor L, Semaniak J, Bobbenkamp R, Le Padellec A, Maurellis AN, van der Zande WJ
6690 - 6701	The dynamics of the reactions H+H2O -> OH+H-2 and H+D2O -> OD+HD at 1.4 eV Brouard M, Burak I, Joseph DM, Markillie GAJ, Minayev D, O'Keeffe P, Vallance C
6702 - 6713	Rotational dynamics of coumarins: An experimental test of dielectric friction theories Dutt GB, Raman S
6714 - 6719	Collective dynamics at high wave vector in the glass-forming liquid Ca0.4K0.6(NO3)(1.4) Ribeiro MCC
6720 - 6733	How to build a better pair potential for water Guillot B, Guissani Y
6734 - 6738	Lattice dynamics and elasticity of silver thiogallate (AgGaS2) from ab initio calculations Lazewski J, Parlinski K
6739 - 6743	Intermolecular energy transfer after vibrational excitation of a perylene dye in solution, in polymer binder, and in a side-chain copolymer Baier J, Posch P, Jungmann G, Schmidt HW, Seilmeier A
6744 - 6749	Modeling solvation of excited electronic states of flexible polyatomic molecules: Diatomics-in-molecules for I-3 in argon clusters Margulis CJ, Coker DF
6750 - 6758	Transient absorption anisotropy study of ultrafast energy transfer in porphyrin monomer, its direct meso-meso coupled dimer and trimer Min CK, Joo T, Yoon MC, Kim CM, Hwang YN, Kim D, Aratani N, Yoshida N, Osuka A
6759 - 6762	Bubble nucleation in binary mixtures: A semiempirical approach Talanquer V, Cunningham C, Oxtoby DW
6763 - 6773	Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions Iftimie R, Schofield J
6774 - 6780	Time resolved optical Kerr effect analysis of urea-water system Idrissi A, Bartolini P, Ricci M, Righini R
6781 - 6794	Vibrational mode-specific photochemical reaction dynamics of chlorine dioxide in solution Fidder H, Tschirschwitz F, Duhr O, Nibbering ETJ
6795 - 6815	Investigations of ultrafast nuclear response induced by resonant and nonresonant laser pulses Kumar ATN, Rosca F, Widom A, Champion PM
6816 - 6823	Two-state approximation for aggregate states of clusters Berry RS, Smirnov BM
6824 - 6833	Coupled molecular dynamics/semiempirical simulation of organic solutes in polar liquids. I. Naphthalene in acetonitrile Cichos F, Brown R, Bopp PA
6834 - 6842	Coupled molecular dynamics/semiempirical simulation of organic solutes in polar liquids. II. Coumarin 153 in methanol and acetonitrile Cichos F, Brown R, Bopp PA
6843 - 6850	Spectral diffusion of individual pentacene, terrylene, and dibenzanthanthrene molecules in n-tetradecane Durand Y, Bloess A, Kohler J, Groenen EJJ, Schmidt J
6851 - 6860	Resolution and polarization in apertureless near-field microscopy Larsen RE, Metiu H
6861 - 6868	Scattering of hyperthermal reactive and nonreactive ions from Pt(111) Herrmann G, Okada M, Murata Y
6869 - 6877	Nonequilibrium molecular dynamics simulations of confined fluids in contact with the bulk Zhang LZ, Balasundaram R, Gehrke SH, Jiang SY
6878 - 6895	Nuclear magnetic resonance spin echoes for restricted diffusion in an inhomogeneous field: Methods and asymptotic regimes Axelrod S, Sen PN
6896 - 6905	Application of periodically modulated driving force to the transition kinetics in vinylidene fluoride/trifluoroethylene copolymers Toda A, Takahashi Y, Arita T, Hikosaka M, Furukawa T
6906 - 6912	Multiple-phase behavior and its microscopic implication for 4-acrylamidosalicylic acid gel Annaka M, Shibayama M, Ikkai F, Sugiyama M, Hara K, Nakahira T, Tanaka T
6913 - 6924	Interfacing continuum and molecular dynamics: An application to lipid bilayers Ayton G, Bardenhagen SG, McMurtry P, Sulsky D, Voth GA
6925 - 6936	Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes Billeter SR, Webb SP, Iordanov T, Agarwal PK, Hammes-Schiffer S
6937 - 6941	Brownian dynamics simulations of flexible polymers with spring-spring repulsions Kumar S, Larson RG
6942 - 6949	Intra-molecular phase segregation in a single polyelectrolyte chain Takagi S, Tsumoto K, Yoshikawa K
6950 - 6957	Calculation of excitonic properties of conjugated polymers using the Bethe-Salpeter equation van der Horst JW, Bobbert PA, Michels MAJ, Bassler H
6958 - 6959	The dilution wave in polymer crystallization is described by Fisher's reaction-diffusion equation Higgs PG, Ungar G
6960 - 6960	Histogram filtering - a technique to optimize wave functions for use in Monte Carlo simulations (vol 111, pg 9971, 1999) Snajdr M, Dwyer JR, Rothstein SM