Journal of Chemical Physics

Journal of Chemical Physics, Vol.119, No.22 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (55 articles)

11501 - 11507	Combined first-principles calculation and neural-network correction approach for heat of formation Hu LH, Wang XJ, Wong LH, Chen GH
11508 - 11512	Internal noise stochastic resonance in a circadian clock system Hou ZH, Xin HW
11513 - 11525	On intervector angle descriptions and their numerical implementation for solving molecular problems Mladenovic M
11526 - 11540	Representation of the exact relativistic electronic Hamiltonian within the regular approximation Filatov M, Cremer D
11541 - 11555	Extended Hellmann-Feynman forces, canonical representations, and exponential propagators in the mixed quantum-classical molecular dynamics Grochowski P, Lesyng B
11556 - 11560	An efficient method for computation of long-ranged Coulomb forces in computer simulation of ionic fluids Yakub E, Ronchi C
11561 - 11569	Conical intersections of three states: Energies, derivative couplings, and the geometric phase effect in the neighborhood of degeneracy subspaces. Application to the allyl radical Han SS, Yarkony DR
11570 - 11573	Density matrix functional theory of four-electron systems Cioslowski J, Buchowiecki M, Ziesche P
11574 - 11584	Restricted open-shell Kohn-Sham theory for pi-pi(*) transitions. I. Polyenes, cyanines, and protonated imines Grimm S, Nonnenberg C, Frank I
11585 - 11590	Restricted open-shell Kohn-Sham theory for pi-pi(*) transitions. II. Simulation of photochemical reactions Nonnenberg C, Grimm S, Frank I
11591 - 11601	Advantages and limitations of Kohn-Sham orbitals as single electron basis for multireference configuration interaction and multireference perturbation theory Hupp T, Engels B, Gorling A
11602 - 11608	Quantum wave packet study of reactive and inelastic scattering between C(D-1) and H-2 Lin SY, Guo H
11609 - 11614	Spectroscopic study of N2O+(A(2)Sigma(+)) by photofragment excitation spectrum Xu HF, Guo Y, Li QF, Liu SL, Ma XX, Liang J, Li HY
11615 - 11619	Elusive electron affinity of ClF Horny L, Sattelmeyer KW, Schaefer HF
11620 - 11629	Electronically excited states of sodium-water clusters Schulz CP, Bobbert C, Shimosato T, Daigoku K, Miura N, Hashimoto K
11630 - 11635	Absolute yields of CO(a'(3)Sigma(+), d(3)Delta(i), e(3)Sigma(-))+O from the dissociative recombination of CO2+ ions with electrons Rosati RE, Johnsen R, Golde MF
11636 - 11644	Resonance enhanced multiphoton ionization and zero electron kinetic energy spectroscopy of the DABCO-N-2 van der Waals complex: Divergent energy level spacings as evidence for an offset parallel structure Watkins MJ, Cockett MCR
11645 - 11653	Parallel-tempering Monte Carlo simulations of the finite temperature behavior of (H2O)(6)(-) Wang F, Jordan KD
11654 - 11670	Potential energy surface and rovibrational spectrum of He-N2O dimer Chang BT, Akin-Ojo O, Bukowski R, Szalewicz K
11671 - 11681	Full dimensional theoretical study of the torsion-vibration eigenstates and torsional splittings of CH3OH Castillo-Chara J, Sibert EL
11682 - 11694	OCS in small para-hydrogen clusters: Energetics and structure with N=1-8 complexed hydrogen molecules Paesani F, Zillich RE, Whaley KB
11695 - 11703	Theoretical study of microscopic solvation of HCl in ammonia: HCl(NH3)(n), n=1-4 Bacelo DE, Fioressi SE
11704 - 11711	Electron impact ionization of CHF2Cl: Unusual ordering of ionization energies for parent and fragment ions Cicman P, Gluch K, Pelc A, Sailer W, Matt-Leubner S, Scheier P, Matejcik S, Lukac P, Robertson WD, Compton RN, Mark TD
11712 - 11714	SO2 revisited: Impact of tight d augmented correlation consistent basis sets on structure and energetics Wilson AK, Dunning TH
11715 - 11727	Rotational transitions of SO, SiO, and SiS excited by a discharge in a supersonic molecular beam: Vibrational temperatures, Dunham coefficients, Born-Oppenheimer breakdown, and hyperfine structure Sanz ME, McCarthy MC, Thaddeus P
11728 - 11739	Femtosecond time-resolved charged particle imaging studies of the ultraviolet photodissociation of the NO dimer Tsubouchi M, de Lange CA, Suzuki T
11740 - 11752	Polyamorphism in low temperature water: A simulation study Guillot B, Guissani Y
11753 - 11764	A comparison of the low-frequency vibrational spectra of liquids obtained through infrared and Raman spectroscopies Giraud G, Wynne K
11765 - 11772	Reactive vibrational excitation spectroscopy of formic acid in solid argon: Quantum yield for infrared induced trans -> cis isomerization and solid state effects on the vibrational spectrum Macoas EMS, Khriachtchev L, Pettersson M, Juselius J, Fausto R, Rasanen M
11773 - 11787	Stimulated Raman adiabatic passage in the presence of dephasing Shi Q, Geva E
11788 - 11791	Density functional theory based molecular-dynamics study of aqueous chloride solvation Heuft JM, Meijer EJ
11792 - 11805	The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids Lin ST, Blanco M, Goddard WA
11806 - 11813	Hydrogen bonding and molecular mobility in liquid water in external electromagnetic fields English NJ, MacElroy JMD
11814 - 11828	Photon emission from driven single molecules Zheng Y, Brown FLH
11829 - 11846	Electron spin relaxation due to small-angle motion: Theory for the canonical orientations and application to hierarchic cage dynamics in ionomers Leporini D, Schadler V, Wiesner U, Spiess HW, Jeschke G
11847 - 11863	Quantum and tensorial modeling of multipolar nonlinear optical chromophores by a generalized equivalent internal potential Weibel JD, Yaron D, Zyss J
11864 - 11877	Theory of electron transfer in the presence of dissipation Zhang ML, Zhang SS, Pollak E
11878 - 11887	Luminescence spectroscopy of P-3(1) and P-3(0) state atomic mercury isolated in solid Ar, Kr, and Xe Collier MA, McCaffrey JG
11888 - 11898	A pair-potentials analysis of the emission spectroscopy of P-3(1) state atomic mercury isolated in solid Ar, Kr, and Xe Collier MA, McCaffrey JG
11899 - 11905	Formation and dynamics of water clusters on Ru(001) Lilach Y, Buch V, Asscher M
11906 - 11911	Kinetics of H atom adsorption on Si(100) at 500-650 K Kutana A, Makarenko B, Rabalais JW
11912 - 11916	Librational heat capacity of fullerenes in the Einstein model Johari GP
11917 - 11925	Adsorption from alkane plus perfluoroalkane mixtures at fluorophobic and fluorophilic surfaces. I. Nature of the noncritical adsorption profiles Bowers J, Zarbakhsh A, Christenson HK, McLure IA, Cubitt R
11926 - 11942	Binding at molecule/gold transport interfaces. I. Geometry and bonding Basch H, Ratner MA
11943 - 11950	Binding at molecule/gold transport interfaces. II. Orbitals and density of states Basch H, Ratner MA
11951 - 11956	Dielectric alpha-relaxation and ionic conductivity in propylene glycol and its oligomers measured at elevated pressure Casalini R, Roland CM
11957 - 11970	Effects of chain stiffness on the quenching of an excited polymer by small quenchers Kim JH, Lee S
11971 - 11976	Rotational dynamics of nondipolar and dipolar solutes in an isotropic liquid crystal: Comparison with an isotropic liquid Dutt GB
11977 - 11988	Collective and thermal diffusion in dilute, semidilute, and concentrated solutions of polystyrene in toluene Rauch J, Kohler W
11989 - 11997	Effective interaction between large spheres immersed into a multicomponent hard-sphere fluid Henderson D, Wasan DT, Trokhymchuk A
11998 - 12010	Expanded ensemble and replica exchange methods for simulation of protein-like systems Fenwick MK, Escobedo FA
12011 - 12016	Effect of particle interactions on sedimentation field-flow fractionation of a binary suspension Felderhof BU, Martin M
12017 - 12022	Population and decay of keto states in conjugated polymers Hintschich SI, Rothe C, Sinha S, Monkman AP, de Freitas PS, Scherf U
12023 - 12028	Microphase separation in solutions of associating polyelectrolytes: Strong segregation approximation Limberger RE, Potemkin II, Khokhlov AR
12029 - 12031	On the feasibility of chemi-ion formation in the system CH2CH((a)over-tilde(4)A(''))+O(P-3) Metropoulos A