Journal of Chemical Physics

Journal of Chemical Physics, Vol.117, No.10 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (56 articles)

4623 - 4627	Time-dependent plane wave packet formulation of quantum scattering with application to H+D-2 -> HD+D Althorpe SC
4628 - 4631	Rotational structure in the asymmetric OH stretch of Cs+(H2O)Ar Vaden TD, Forinash B, Lisy JM
4632 - 4634	Improved corresponding states scaling of the equations of state of simple fluids Ben-Amotz D, Gift AD, Levine RD
4635 - 4638	Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(P-3)+CH4(X(1)A(1))-> OH(X-2 Pi)+CH3(X(2)A(2)('')) Huarte-Larranaga F, Manthe U
4639 - 4642	Methyl group rotational tunneling splittings and spin conversion dynamics: p-chlorotoluene in cyclohexane Pinsker M, Friedrich J
4643 - 4650	Multidimensional classical Liouville dynamics with quantum initial conditions Horenko I, Schmidt B, Schutte C
4651 - 4658	Adaptive nudged elastic band approach for transition state calculation Maragakis P, Andreev SA, Brumer Y, Reichman DR, Kaxiras E
4659 - 4666	Theory of near-field optical imaging with a single molecule as light source des Francs GC, Girard C, Dereux A
4667 - 4676	A revised MRCI-algorithm. I. Efficient combination of spin adaptation with individual configuration selection coupled to an effective valence-shell Hamiltonian Strodel P, Tavan P
4677 - 4683	A revised MRCI-algorithm coupled to an effective valence-shell Hamiltonian. II. Application to the valence excitations of butadiene Strodel P, Tavan P
4684 - 4693	Applications of electrostatic interpretation of components of effective Kohn-Sham potential in atoms Sen KD, De Proft F, Geerlings P
4694 - 4708	Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study Slipchenko LV, Krylov AI
4709 - 4719	Modeling of adiabatic and diabatic potential energy surfaces of Cl(P-2)center dot center dot center dot H-2((1)Sigma(+)(g)) prereactive complex from ab initio calculations Klos J, Chalasinski G, Szczesniak MM
4720 - 4728	Combining implicit solvation models with hybrid quantum mechanical/molecular mechanical methods: A critical test with glycine Cui Q
4729 - 4737	Assertion and validation of the performance of the B3LYP(star) functional for the first transition metal row and the G2 test set Salomon O, Reiher M, Hess BA
4738 - 4750	Exploration of multidimensional variational Gaussian wave packets as a simulation tool Buch V
4751 - 4754	Rotational effects in the study of the phase lag in the coherent control of HI Lefebvre-Brion H
4755 - 4760	Vibrational energy transfer and reactivity in HO plus CO collisions Billing GD, Muckerman JT, Yu HG
4761 - 4776	Molecular terms, magnetic moments, and optical transitions of molecular ions C-60(m +/-) Nikolaev AV, Michel KH
4777 - 4786	Clusters containing open-shell molecules. II. Equilibrium structures of ArnOH Van der Waals clusters (X-2 Pi, n=1 to 15) Xu MZ, Bacic Z, Hutson JM
4787 - 4799	Clusters containing open-shell molecules. III. Quantum five-dimensional/two-surface bound-state calculations on ArnOH van der Waals clusters (X-2 Pi, n=4 to 12) Xu MZ, Bacic Z, Hutson JM
4800 - 4802	The anionic complex Cl-center dot center dot center dot HCCH: Results of large-scale coupled cluster calculations Botschwina P, Oswald R
4803 - 4809	A theoretical study of protonated argon clusters: ArnH+ (n=1-7) Giju KT, Roszak S, Leszczynski J
4810 - 4819	Ab initio calculations on electronic states of CaOH Theodorakopoulos G, Petsalakis ID, Liebermann HP, Buenker RJ, Koput J
4820 - 4824	Photodissociative spectroscopy of the hydroxymethyl radical (CH2OH) in the 3s and 3p(x) states Feng L, Huang X, Reisler H
4825 - 4830	Bending vibrational wave numbers in the (a)over-tilde (3)Pi(u) and (b)over-tilde (3)Pi(g) states of C-3 Tokaryk DW, Harvie DJ, Lees RM, Xu LH
4831 - 4838	A conformational study of the S-1(n,pi(*)) excited state of formic acid Beaty-Travis LM, Moule DC, Lim EC, Judge RH
4839 - 4845	Orbital electron densities of ethane: Comparison of electron momentum spectroscopy measurements with near Hartree-Fock limit and density functional theory calculations Deng JK, Li GQ, Wang XD, Huang JD, Deng H, Ning CG, Wang Y, Zheng Y
4846 - 4852	The rotational dynamics of N-2-HF and OC-HF in helium nanodroplets Nauta K, Miller RE
4853 - 4860	Rotational spectroscopy of 3d transition-metal cyanides: Millimeter-wave studies of ZnCN (X-2 Sigma(+)) Brewster MA, Ziurys LM
4861 - 4870	Spectroscopic constants and potential energy curves of electronic states of Mo-2 Balasubramanian K, Zhu X
4871 - 4877	The asymptotic region of the potential energy surfaces relevant for the O(P-3)+O-2(X (3)Sigma(-)(g))reversible arrow O-3 reaction Rosmus P, Palmieri P, Schinke R
4878 - 4888	State-to-state rate constants for collision induced energy transfer of electronically excited NH2 with NH3 Lindner J, Wilhelm R
4889 - 4895	Analysis of experimental and simulated vibrational spectra for the antiferroelectric liquid crystal 12OBBB1M6 Wrzalik R, Merkel K, Kocot A, Cieplak B
4896 - 4900	Tracer diffusion in salol in the supercooled state Wang CH, Gong SS
4901 - 4906	Investigation of the correlation between structural relaxation time and configurational entropy under high pressure in a chlorinated biphenyl Casalini R, Paluch M, Fontanella JJ, Roland CM
4907 - 4924	Modeling the hydrodynamic fluctuations of self-associating fluids: An application to the Brillouin scattering of 1-octanol Raudino A, Sassi P, Morresi A, Cataliotti RS
4925 - 4935	The hierarchical reference theory as applied to square well fluids of variable range Reiner A, Kahl G
4936 - 4939	Hydrophobic hydration and concentration fluctuations in aqueous solutions of urea derivatives. Evidence from dielectric and ultrasonic spectrometry Kaatze U, Rupprecht A
4940 - 4946	Zero-field electron spin resonance and theoretical studies of light penetration into single crystal and polycrystalline material doped with molecules photoexcitable to the triplet state via intersystem crossing Takeda K, Takegoshi K, Terao T
4947 - 4953	Solubility of KF in water by molecular dynamics using the Kirkwood integration method Ferrario M, Ciccotti G, Spohr E, Cartailler T, Turq P
4954 - 4960	Empirical function for homogeneous water nucleation rates Wolk J, Strey R, Heath CH, Wyslouzil BE
4961 - 4972	Dynamics of anions and cations in cesium hydrogensulfide (CsHS, CsDS): Neutron and x-ray diffraction, calorimetry and proton NMR investigations Haarmann F, Jacobs H, Kockelmann W, Senker J, Muller P, Kennedy CA, Marriott RA, Qiu L, White MA
4973 - 4987	Band-selective homonuclear dipolar recoupling in rotating solids Hohwy M, Rienstra CM, Griffin RG
4988 - 4994	Synthesis and swelling behavior of a weak polyacid brush Biesalski M, Johannsmann D, Ruhe J
4995 - 5000	STM-induced photon emission from self-assembled porphyrin molecules on a Cu(100) surface Deng W, Fujita D, Ohgi T, Yokoyama S, Kamikado K, Mashiko S
5001 - 5011	Sintering, oxidation, and chemical properties of size-selected nickel clusters on TiO2(110) Aizawa M, Lee S, Anderson SL
5012 - 5017	Different role of filled and empty surface states in a polyfunctional molecule adsorption: Geranyl acetone on Si(111)7x7 Carbone M, Comtet G, Dujardin G, Hellner L, Mayne AJ
5018 - 5030	Indirect evidence for strong nonadiabatic coupling in N-2 associative desorption from and dissociative adsorption on Ru(0001) Diekhoner L, Hornekaer L, Mortensen H, Jensen E, Baurichter A, Petrunin VV, Luntz AC
5031 - 5035	The interfaces of poly(p-phenylene vinylene) and fullerene derivatives with Al, LiF, and Al/LiF studied by secondary ion mass spectroscopy and x-ray photoelectron spectroscopy: Formation of AlF3 disproved van Gennip WJH, van Duren JKJ, Thune PC, Janssen RAJ, Niemantsverdriet JW
5036 - 5047	Excited state reactions of metals on clusters: Full dynamics of the Ca* plus HBr reaction on Ar-2000 Briant M, Fournier PR, Gaveau MA, Mestdagh JM, Soep B, Visticot JP
5048 - 5061	Equilibrium structure and lateral stress distribution of amphiphilic bilayers from dissipative particle dynamics simulations Shillcock JC, Lipowsky R
5062 - 5071	Cahn-Hoffman capillarity vector thermodynamics for curved liquid crystal interfaces with applications to fiber instabilities Cheong AG, Rey AD
5072 - 5085	Microscopic theories of model macromolecular fluids and fullerenes: The role of thermodynamic consistency Caccamo C, Pellicane G
5086 - 5091	Experimental evidence for the heat capacity maximum during a melt's polymerization Johari GP, Tombari E, Presto S, Salvetti G
5092 - 5093	Gas-solid coexistence of the Lennard-Jones system van der Hoef MA