Journal of Chemical Physics

Journal of Chemical Physics, Vol.119, No.24 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (56 articles)

12697 - 12699	Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory Tozer DJ
12700 - 12703	Formation and photodepletion of cluster ion-messenger atom complexes in a cold ion trap: Infrared spectroscopy of VO+, VO2+, and VO3 Brummer M, Kaposta C, Santambrogio G, Asmis KR
12704 - 12707	An interaction energy decomposition approach for the supermolecule density functional theory calculations Cybulski SM, Seversen CE
12708 - 12717	A super-linear minimization scheme for the nudged elastic band method Chu JW, Trout BL, Brooks BR
12718 - 12728	Equilibration of long chain polymer melts in computer simulations Auhl R, Everaers R, Grest GS, Kremer K, Plimpton SJ
12729 - 12740	Fast, scalable master equation solution algorithms. III. Direct time propagation accelerated by a diffusion approximation preconditioned iterative solver Frankcombe TJ, Smith SC
12741 - 12748	Fast, scalable master equation solution algorithms. IV. Lanczos iteration with diffusion approximation preconditioned iterative inversion Frankcombe TJ, Smith SC
12749 - 12752	Transition path sampling with a one-point boundary scheme Chen LY, Nash PL
12753 - 12762	Gaussian basis sets of quadruple zeta valence quality for atoms H-Kr Weigend F, Furche F, Ahlrichs R
12763 - 12768	The effect of grid quality and weight derivatives in density functional calculations of harmonic vibrational frequencies Malagoli M, Baker J
12769 - 12775	Grand canonical molecular dynamics Boinepalli S, Attard P
12776 - 12783	Nonadiabatic reaction rates for dissipative quantum-classical systems Sergi A, Kapral R
12784 - 12794	Stiffness in stochastic chemically reacting systems: The implicit tau-leaping method Rathinam M, Petzold LR, Cao Y, Gillespie DT
12795 - 12804	Absorption, resonance, the preresonance Raman study of the 1,3-dicyanomethylene croconate dianion using complete active space self-consistent field and density functional theory methods Makowski M, Pawlikowski MT
12805 - 12818	Influence of electronic transitions on the collision-induced multifragmentation dynamics of Na-4(+) cluster ions Sizun M, Aguillon FO, Sidis V
12819 - 12829	The kinetic energy dependence of association reactions. A new thermokinetic method for large systems Koizumi H, Armentrout PB
12830 - 12841	Characterization of the three lowest-lying singlet electronic states of AlOH Li S, Sattelmeyer KW, Yamaguchi Y, Schaefer HF
12842 - 12851	Propyne and allene photolysis at 193.3 nm and at 121.6 nm Qadiri RH, Feltham EJ, Nahler NH, Garcia RP, Ashfold MNR
12852 - 12865	Rational classification of a series of aromatic donor-acceptor systems within the twisting intramolecular charge transfer model, a time-dependent density-functional theory investigation Jamorski CJ, Luthi HP
12866 - 12877	Theoretical study of the electronic states of niobium trimer (Nb-3) and its anion (Nb-3(-)) Majumdar D, Balasubramanian K
12878 - 12889	Theoretical calculation of vibronic levels of C2H and C2D to 10 000 cm(-1) Tarroni R, Carter S
12890 - 12894	Dipole-bound negative ions: Collisional destruction and blackbody-radiation-induced photodetachment Suess L, Liu Y, Parthasarathy R, Dunning FB
12895 - 12907	A rigorous test of the statistical model for atom-diatom insertion reactions Rackham EJ, Gonzalez-Lezana T, Manolopoulos DE
12908 - 12913	The effect of conformation on the ionization energetics of n-butylbenzene. I. A threshold ionization study Tong X, Ford MS, Dessent CEH, Muller-Dethlefs K
12914 - 12920	The effect of conformation on the ionization energetics of n-butylbenzene. II. A zero electron kinetic energy photoelectron spectroscopy study with partial rotational resolution Ford MS, Tong X, Dessent CEH, Muller-Dethlefs K
12921 - 12925	Time-dependent quantum wave packet calculation for nonadiabatic F(P-2(3/2), P-2(1/2)) + H-2 reaction Zhang Y, Xie TX, Han KL, Zhang JZH
12926 - 12930	Stark maps and Rydberg transitions in the presence of an electric field for Li, Na, and K. A quantum defect orbital approach Menendez JM, Martin I, Velasco AM
12931 - 12945	Ab initio potential energy and dipole moment surfaces, infrared spectra, and vibrational predissociation dynamics of the Cl-35(-)center dot center dot center dot H-2/D-2 complexes Buchachenko AA, Grinev TA, Klos J, Bieske EJ, Szczesniak MM, Chalasinski G
12946 - 12955	Isomerization of the interstellar molecule silicon cyanide to silicon isocyanide through two transition states Richardson NA, Yamaguchi Y, Schaefer HF
12956 - 12964	Computational and experimental investigation of intermolecular states and forces in the benzene-helium van der Waals complex Lee S, Chung JS, Felker PM, Cacheiro JL, Fernandez B, Pedersen TB, Koch H
12965 - 12972	The permanent electric dipole moments and magnetic hyperfine interactions of ruthenium mononitride, RuN Steimle TC, Virgo W
12973 - 12980	Numerical simulation of transmission coefficient using c-number Langevin equation Barik D, Bag BC, Ray DS
12981 - 12997	Hydrogen bond breaking probed with multidimensional stimulated vibrational echo correlation spectroscopy Asbury JB, Steinel T, Stromberg C, Gaffney KJ, Piletic IR, Fayer MD
12998 - 13006	A discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution Jensen L, van Duijnen PT, Snijders JG
13007 - 13011	Paramagnetic susceptibility simulations from crystal field effects on Nd3+ in AgNd(WO4)(2) Colon C, Alonso-Medina A, Montero J, Fernandez F, Cascales C
13012 - 13016	Liquid state theories for the structure of water Reddy G, Lawrence CP, Skinner JL, Yethiraj A
13017 - 13023	Orientational dynamics of the ionic organic liquid 1-ethyl-3-methylimidazolium nitrate Cang H, Li J, Fayer MD
13024 - 13032	Long-range order of dipolar fluids Morozov KI
13033 - 13038	Elastic incoherent neutron scattering from homologous disaccharides/H2O mixtures Magazu S, Migliardo F, Mondelli C
13039 - 13045	Propagation of a planar flame front studied by molecular dynamics Hansen JS, Toxvaerd S, Praestgaard EL
13046 - 13052	Competing interactions of noble metals and fullerenes with the Si(111)7X7 surface O'Shea JN, Phillips MA, Taylor MDR, Beton PH, Moriarty P, Kanai M, Dennis TJS, Dhanak VR, Patel S, Poolton N
13053 - 13060	The heterogeneity of the hydroxyl groups in chabazite Mihaleva VV, van Santen RA, Jansen APJ
13061 - 13067	Experimental and theoretical studies of the optical and electronic properties of a zinc complex encapsulated in the nanocavities Zhang LZ, Cheng P
13068 - 13076	Surfactant adsorption density calculation from Fourier transform infrared external reflection spectroscopy (FTIR/ERS) Fa KQ, Miller JD
13077 - 13082	Reactivity of restatoms and adatoms in Cl adsorption at a Si(111)-7X7 surface Shudo K, Washio H, Tanaka M
13083 - 13095	Experiments and simulations of Ar scattering from an ordered 1-decanethiol-Au(111) monolayer Gibson KD, Isa N, Sibener SJ
13096 - 13099	Adsorption processes and structure of water molecules on Pt(110) electrodes in perchloric solutions Zheng WQ, Tadjeddine A
13100 - 13105	Enhancements of third-order nonlinear optical response in the triplet excited state of finite open single-walled carbon nanotubes Cheng WD, Wu DS, Zhang H, Li XD, Lan YZ, Chen DG, Wang HX
13106 - 13112	Boundary slip as a result of a prewetting transition Andrienko D, Dunweg B, Vinogradova OI
13113 - 13128	Semiflexible polymer solutions. I. Phase behavior and single-chain statistics Spakowitz AJ, Wang ZG
13129 - 13134	Thermal effects on viscoelastic properties of silicate glass melts Tordjeman P, Felio JM, Gazagnes L
13135 - 13137	Long-time tails in the dynamics of Rouse polymers Tothova J, Lisy V, Zatovsky AV
13138 - 13148	Thermal fluctuations in a lamellar phase of a binary amphiphile-solvent mixture: A molecular-dynamics study Loison C, Mareschal M, Kremer K, Schmid F
13149 - 13158	Efficient generation of low-energy folded states of a model protein. II. Automated histogram filtering Larrass SA, Pegram LM, Gordon HL, Rothstein SM
13159 - 13169	Ab initio study of the electronic structures and conduction properties of some donor-acceptor polymers and their copolymers Bakhshi AK, Bhargava P
13170 - 13179	Biaxial disclinated states in nematic elastomers Fried E, Korchagin V, Todres RE