Journal of Chemical Physics

Journal of Chemical Physics, Vol.120, No.18 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (67 articles)

8345 - 8348	The vibrational Stokes shift of water (HOD in D2O) Wang ZH, Pang YS, Dlott DD
8349 - 8352	Broadband rotational resonance in solid state NMR spectroscopy Chan JCC, Tycko R
8353 - 8363	Excitation energies,for a benchmark set of molecules obtained within time-dependent current-density functional theory using the Vignale-Kohn functional van Faassen M, de Boeij PL
8364 - 8372	The spin-unrestricted molecular Kohn-Sham solution and the analogue of Koopmans's theorem for open-shell molecules Gritsenko OV, Baerends EJ
8373 - 8378	Disentangling multidimensional femtosecond spectra of excitons by pulse shaping with coherent control Abramavicius D, Mukamel S
8379 - 8388	Technique for incorporating the density functional Hessian into the geometry optimization of biomolecules, solvated molecules, and large floppy molecules Chang R, Barile PA, Maslen PE
8389 - 8394	Complex dynamics in a periodically perturbed electro-chemical system Jiang Y, Dong SH, Lozada-Cassou M
8395 - 8404	Independent particle theory with electron correlation Beste A, Bartlett RJ
8405 - 8411	Full configuration interaction calculation of Be-3 Junquera-Hernandez JM, Sanchez-Marin J, Bendazzoli GL, Evangelisti S
8412 - 8419	Finite-size scaling for critical conditions for stable quadrupole-bound anions Ferron A, Serra P, Kais S
8420 - 8424	Derivation of the electronic nonadiabatic coupling field in molecular systems: An algebraic-vectorial approach Vertesi T, Vibok A, Halasz GJ, Baer M
8425 - 8433	A long-range-corrected time-dependent density functional theory Tawada Y, Tsuneda T, Yanagisawa S, Yanai T, Hirao K
8434 - 8442	Spectrally resolved femtosecond two-color three-pulse photon echoes: Study of ground and excited state dynamics in molecules Van Dao L, Lincoln C, Lowe M, Hannaford P
8443 - 8452	Intracluster stereochemistry in van der Waals complexes: Steric effects in ultraviolet photodissociation of state-selected Ar-HOD/H2O Votava O, Mackenzie SR, Nesbitt DJ
8453 - 8462	Hydrogen bonds in 1,4-dioxane/ammonia binary clusters Shi TJ, Ge JH, Zhang JW, Zhu QH
8463 - 8468	First-principles study of the electronic structures of icosahedral Ti-N (N=13,19,43,55) clusters Wang SY, Yu JZ, Mizuseki H, Yan JA, Kawazoe Y, Wang CY
8469 - 8475	Heuristic overlap-exchange model of noble gas chemical shifts Adrian FJ
8476 - 8484	Vacuum ultraviolet pulsed field ionization study of ND3: Accurate thermochemistry for the ND2-ND2+ and ND3-ND3+ system Qian XM, Lau KC, He GZ, Ng CY, Hochlaf M
8485 - 8493	Angle-energy distributions of Penning ions in crossed molecular beams. IV. He*(2(1)S,2(3)S)+H-2 ->+He+H-2(+)+e(-) Gulati K, Longley EJ, Dorko MJ, Bittinger KL, Siska PE
8494 - 8504	Photodissociation spectroscopy and dynamics of the CH2CFO radical Hoops AA, Gascooke JR, Kautzman KE, Faulhaber AE, Neumark DM
8505 - 8511	Inelastic electron interaction (attachment/ionization) with deoxyribose Ptasinska S, Denifl S, Scheier P, Mark TD
8512 - 8520	Si2CN: A stable nitrogen-containing radical with cyclic ground state Chen GH, Ding YH, Huang XR, Yu JK, Sun CC
8521 - 8527	Hydrogen bond-induced vibronic mode mixing in benzoic acid dimer: A laser-induced fluorescence study Nandi CK, Chakraborty T
8528 - 8536	Reaction of formaldehyde cation with molecular hydrogen: Effects of collision energy and H2CO+ vibrations Liu JB, Anderson SL
8537 - 8543	Quantum scattering calculation of the O(D-1) plus HBr reaction Tang BY, Tang QK, Chen MD, Han KL, Zhang JZH
8544 - 8554	Is the HCCS radical linear in the excited state? He SG, Clouthier DJ
8555 - 8566	Ion rotationall distributions following vibrational autoionization of the Rydberg states of water Glab WL, Pratt ST
8567 - 8574	Double tunneling in dipole bound anions: A model study Dufey F
8575 - 8581	Intermolecular potential energy surface and rovibrational spectra of the He-N2O complex from ab initio calculations Zhou YZ, Xie DQ
8582 - 8586	Fluorobenzene-argon ground-state intermolecular potential energy surface Fajin JLC, Cacheiro JL, Fernandez B, Makarewicz J
8587 - 8599	The Jahn-Teller effect in the lower electronic states of benzene cation. III. The ground-state vibrations of C6H6+ and C6D6+ Burrill AB, Chung YK, Mann HA, Johnson PM
8600 - 8607	H and D release in similar to 243.1 nm photolysis of vibrationally excited 3 nu(1), 4 nu(1), and 4 nu(CD) overtones of propyne-d(3) Ganot Y, Rosenwaks S, Bar I
8608 - 8615	A first-principles density-functional calculation of the electronic and vibrational structure of the key melanin monomers Powell BJ, Baruah T, Bernstein N, Brake K, McKenzie RH, Meredith P, Pederson MR
8616 - 8623	Semiclassical calculations of collision line broadening in Raman spectra of N-2 and CO mixtures Afzelius M, Bengtsson PE, Bonamy J
8624 - 8631	Correlated ab initio calculations of spectroscopic parameters of SnO within the framework of the higher-order generalized Douglas-Kroll transformation Wolf A, Reiher M, Hess BA
8632 - 8637	Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water Hetenyi B, De Angelis F, Giannozzi P, Car R
8638 - 8644	Nuclear spin relaxation of mesogenic fluids in spherical microcavities Vilfan M, Vuk M
8645 - 8650	Probing C-H center dot center dot center dot X hydrogen bonds in amide-functionalized imidazolium salts under high pressure Lee KM, Chang HC, Jiang JC, Lu LC, Hsiao CJ, Lee YT, Lin SH, Lin IJB
8651 - 8661	On the mode-coupling theory of vibrational line broadening in near-critical fluids Lawrence CP, Skinner JL
8662 - 8670	General kinetic laws of monomolecular-bimolecular reaction A+B reversible arrow C in solutions Doktorov AB, Kadetov AA, Kipriyanov AA
8671 - 8675	Polymorphism in simple liquids: A Gibbs ensemble Monte Carlo study Pellicane B, Pellicane G, Malescio G
8676 - 8682	Thermal conductivity of molten alkali halides from equilibrium molecular dynamics simulations Galamba N, de Castro CAN, Ely JF
8683 - 8691	Electron solvation by highly polar molecules: Density functional theory study of atomic sodium interaction with water, ammonia, and methanol Ferro Y, Allouche A, Kempter V
8692 - 8697	Electron solvation by polar molecules: The interaction of Na atoms with solid methanol films studied with MIES and density functional theory calculations Borodin A, Hofft O, Kahnert U, Kempter V, Ferro Y, Allouche A
8698 - 8706	Reactivity of Al3O3- cluster toward H2O studied by density functional theory Akin FA, Jarrold CC
8707 - 8715	Surface tension of quantum fluids from molecular simulations Zhao XC, Johnson JK, Rasmussen CE
8716 - 8723	Effect of the erbium dopant architecture on the femtosecond relaxation dynamics of silicon nanocrystals Samia ACS, Lou Y, Burda C, Senter RA, Coffer JL
8724 - 8733	Effects of resolution and friction in the interpretation of QHAS measurements Jardine AP, Ellis J, Allison W
8734 - 8739	Ab initio many-body investigation of structure and stability of two-fold rings in silicates Mukhopadhyay AB, Dolg M, Oligschleger C
8740 - 8747	Molecular exchange through vesicle membranes: A pulsed field gradient nuclear magnetic resonance study Rumplecker A, Forster A, Zahres M, Mayer C
8748 - 8752	Internal stochastic resonance under two-parameter modulation in intercellular calcium ion oscillations Li YP, Li QS
8753 - 8760	The adsorption and dissociation of Cl-2 on the MgO(001) surface with vacancies: Embedded cluster model study Xu YJ, Li JQ, Zhang YF, Chen WK
8761 - 8771	Hot-atom versus Eley-Rideal dynamics in hydrogen recombination on Ni(100). I. The single-adsorbate case Martinazzo R, Assoni S, Marinoni G, Tantardini GF
8772 - 8778	Mechanism of linear and nonlinear optical effects of chalcopyrite AgGaX2 (X=S, Se, and Te) crystals Bai L, Lin ZS, Wang ZZ, Chen CT, Lee MH
8779 - 8793	Contact area between a viscoelastic solid and a hard, randomly rough, substrate Persson BNJ, Albohr O, Creton C, Peveri V
8794 - 8806	Quantum trajectories in atom-surface scattering with single adsorbates: The role of quantum vortices Sanz AS, Borondo F, Miret-Artes S
8807 - 8814	Electrolyte-induced collapse of a polyelectrolyte brush Biesalski M, Johannsmann D, Ruhe J
8815 - 8823	Molecular structure-dynamics relationships in glassy poly(isophthalamide)s as revealed by wide angle x-ray scattering, dielectric loss spectroscopy, and molecular modelling Alvarez C, Lozano AE, de Abajo J, de la Campa JG, Capitan MJ, Ezquerra TA
8824 - 8830	Aging in short-ranged attractive colloids: A numerical study Foffi G, Zaccarelli E, Buldyrev S, Sciortino F, Tartaglia P
8831 - 8840	Static and dynamic properties of tethered chains at adsorbing surfaces: A Monte Carlo study Descas R, Sommer JU, Blumen A
8841 - 8852	An investigation of a sol-gel/melt transition: The poly(ethylene oxide)/methanol/LiClO4 system Peng S, Selser JC, Bogoslovov R, Piet G
8853 - 8861	Relative importance of local and collective effects in the distortivity of one-dimensional chains Robert V, Malrieu JP
8862 - 8865	Moments and distribution function of polyelectrolyte chains Cannavacciuolo L, Pedersen JS
8866 - 8867	Pure intermolecular vibrational relaxation of the OH bending mode of water molecules Seifert G, Patzlaff T, Graener H
8868 - 8869	Comment on "Equations of state for fluids: The Dieterici approach revisited" [J. Chem. Phys. 115, 1460 (2001)] Cachadina I, Mulero A, Silbert M
8870 - 8870	Response to "Comment on'Equations of state for fluids: The Dieterici approach revisited"' [J. Chem. Phys. 115, 1460 (2001)] Sadus RJ
8871 - 8871	Coupled folding-binding versus docking: A lattice model study (vol 120, pg 3983, 2004) Gupta N, Irback A