Journal of Chemical Physics

Journal of Chemical Physics, Vol.118, No.19 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (57 articles)

8547 - 8550	Polarizability of water clusters: An ab initio investigation Ghanty TK, Ghosh SK
8551 - 8554	Exact solution (within a triple-zeta, double polarization basis set) of the electronic Schrodinger equation for water Chan GKL, Head-Gordon M
8555 - 8558	Mimicking the solvation of aqueous Na+ in the gas phase Patwari GN, Lisy JM
8559 - 8562	Haupt magnetic double resonance Tomaselli M, Degen C, Meier BH
8563 - 8565	On the triplet lifetime in free, photo-excited C-60 Deng R, Treat M, Echt O, Hansen K
8566 - 8575	Quantum-classical dynamics of nonadiabatic chemical reactions Sergi A, Kapral R
8576 - 8583	Local "hybrid" functionals based on exact-expression approximate exchange Karasiev VV
8584 - 8593	Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory Poater J, van Lenthe E, Baerends EJ
8594 - 8610	On the accuracy limits of orbital expansion methods: Explicit effects of k-functions on atomic and molecular energies Valeev EF, Allen WD, Hernandez R, Sherrill CD, Schaefer HF
8611 - 8620	Trace resetting density matrix purification in O/(N) self-consistent-field theory Niklasson AMN, Tymczak CJ, Challacombe M
8621 - 8635	First-principles calculations of structural, electronic, vibrational, and magnetic properties of C-60 and C48N12: A comparative study Xie RH, Bryant GW, Jensen L, Zhao JJ, Smith VH
8636 - 8644	Photoelectron and photoionization spectroscopy of weakly bound aluminum-methylamine complexes Li SG, Rothschopf GK, Fuller JF, Yang DS
8645 - 8655	Ab initio studies of ClOx reactions. VII. Isomers of Cl2O3 and their roles in the ClO plus OClO reaction Zhu RS, Lin MC
8656 - 8670	High-resolution infrared spectra of the OCS-H-2, -HD, and -D-2 van der Waals complexes in liquid helium droplets Grebenev S, Sartakov BG, Toennies JP, Vilesov AF
8671 - 8680	Atomic structure, binding energy, and magnetic properties of iron atoms supported on a polyaromatic hydrocarbon Senapati L, Nayak SK, Rao BK, Jena P
8681 - 8686	Ab initio studies of neutral and anionic p-benzoquinone-water clusters Manojkumar TK, Choi HS, Tarakeshwar P, Kim KS
8687 - 8698	The nature of bonding in pericyclic and pseudopericyclic transition states: Thermal chelotropic decarbonylations Chamorro E
8699 - 8705	Condensation limited cooling in supersonic expansions Hillenkamp M, Keinan S, Even U
8706 - 8714	Theory of adiabatic hexaamminecobalt self-exchange Endres RG, LaBute MX, Cox DL
8715 - 8725	Probing the B-2(2)-(2)A(1) conically intersecting electronic states of ClO2 through photodetachment spectroscopy of its negative ion Krishnan GM, Mahapatra S
8726 - 8738	High harmonic generation spectra of aligned benzene in circular polarized laser field Zdanska P, Averbukh V, Moiseyev N
8739 - 8753	Theoretical study of finite-temperature spectroscopy in van der Waals clusters. I. Probing phase changes in CaArn Calvo F, Spiegelman F, Heitz MC
8754 - 8762	Theoretical study of finite-temperature spectroscopy in van der Waals clusters. II. Time-dependent absorption spectra Calvo F, Spiegelman F, Wales DJ
8763 - 8769	Theoretical study of the finite-temperature spectroscopy in van der Waals clusters. III. Solvated chromophore as an effective diatomics Calvo F, Spiegelman F, Mestdagh JM
8770 - 8780	Spectroscopic and electric properties of NaH and NaD: Extrapolation to the complete basis set limit Taylor BK, Newman PR
8781 - 8790	An optical-optical double-resonance study of the Rydberg states of O-2. I. The ns and nd (gerade) states excited via single-rotational levels of the b (1)Sigma(+)(0g) valence state Sheard HA, Ridley T, Lawley KP, Donovan RJ
8791 - 8796	An optical-optical double-resonance study of the Rydberg states of O-2. II. The np and nf (ungerade) states excited via single-rotational levels of the b (1)Sigma(+)(0g) valence state Sjodin AM, Ridley T, Lawley KP, Donovan RJ
8797 - 8806	The vibrational spectrum of HONO: Fully coupled 6D direct dynamics Luckhaus D
8807 - 8812	Determination of the interaction potential of the ground electronic state of Ne-2 by high-resolution vacuum ultraviolet laser spectroscopy Wuest A, Merkt F
8813 - 8820	On rotational dynamics of an NH4+ ion in water Chang TM, Dang LX
8821 - 8830	Energy landscapes, ideal glasses, and their equation of state Shell MS, Debenedetti PG, La Nave E, Sciortino F
8831 - 8840	Ab initio molecular dynamics study of aqueous solvation of ethanol and ethylene van Erp TS, Meijer EJ
8841 - 8846	Convection-driven phase segregation of deeply quenched liquid mixtures Mauri R, Califano F, Calvi E, Gupta R, Shinnar R
8847 - 8855	Molecular dynamics calculations of melting rates with a novel order parameter: The diatomic Pa3 crystal Tepper HL, Scheinhardt-Engels SM, Briels WJ
8856 - 8862	Combined quantum mechanics and molecular mechanics simulation of Ca2+/ammonia solution based on the ONIOM-XS method: Octahedral coordination and implication to biology Kerdcharoen T, Morokuma K
8863 - 8872	Different models for the calculation of solvent effects on O-17 nuclear magnetic shielding Cossi M, Crescenzi O
8873 - 8881	Correlated tensor interactions and rotational-echo double resonance of spin clusters Mueller LJ, Elliott DW
8882 - 8890	Mathematical model of reaction rate oscillations on a chain of nm-sized catalyst particles Peskov NV, Slinko MM, Jaeger NI
8891 - 8897	Discrete tunneling current fluctuations in metal-water-metal tunnel junctions Boussaad S, Xu BQ, Nagahara LA, Amlani I, Schmickler W, Tsui R, Tao NJ
8898 - 8904	Electron-stimulated desorption of D2O coadsorbed with CO2 ice at VUV and EUV energies Siller L, Sieger MT, Orlando TM
8905 - 8916	Excitons, polarons, and laser action in poly(p-phenylene vinylene) films Osterbacka R, Wohlgenannt M, Shkunov M, Chinn D, Vardeny ZV
8917 - 8926	Ab initio simulation of water interaction with the (100) surface of pyrite Stirling A, Bernasconi M, Parrinello M
8927 - 8940	Modal analysis of q-space - relaxation correlation experiments Marinelli L, Hurlimann MD, Sen PN
8941 - 8944	Molecular dynamics study of the nano-rheology of n-dodecane confined between planar surfaces Cui ST, McCabe C, Cummings PT, Cochran HD
8945 - 8953	Enhancement of photoluminescence in manganese-doped ZnS nanoparticles due to a silica shell Ethiraj AS, Hebalkar N, Kulkarni SK, Pasricha R, Urban J, Dem C, Schmitt M, Kiefer W, Weinhardt L, Joshi S, Fink R, Heske C, Kumpf C, Umbach E
8954 - 8959	A mixed quantum-classical semirigid vibrating rotor target approach to methane dissociation on Ni surface Xiang Y, Zhang JZH
8960 - 8968	Depletion forces near a soft surface Bickel T
8969 - 8981	Interaction between surfaces with solvophobicity or solvophilicity immersed in solvent: Effects due to addition of solvophobic or solvophilic solute Kinoshita M
8982 - 8996	Structure, bonding, and adhesion at the TiC(100)/Fe(110) interface from first principles Arya A, Carter EA
8997 - 9006	Nucleation in binary polymer blends: Effects of adding diblock copolymers Wang JF, Zhang HD, Qiu F, Wang ZG, Yang YL
9007 - 9014	Molecular-dynamics simulations and x-ray analysis of dye precipitates in the polyelectrolyte microcapsules Saphiannikova M, Radtchenko I, Sukhorukov G, Shchukin D, Yakimansky A, Ilnytskyi J
9015 - 9022	Phase behavior of a lattice protein model Combe N, Frenkel D
9023 - 9029	Structure formation in a phase-separating polymer blend with randomly driven particles Zhu YJ, Ma YQ
9030 - 9036	Field-theoretic simulations of confined polymer solutions Alexander-Katz A, Moreira AG, Fredrickson GH
9037 - 9043	Ultrasound-order director fluctuations interaction in nematic liquid crystals: A nuclear magnetic resonance relaxometry study Bonetto F, Anoardo E, Kimmich R
9044 - 9052	Modeling reactive compatibilization of a binary blend with interacting particles Cheng MHY, Balazs AC, Yeung C, Ginzburg VV
9053 - 9057	Discretization parameters in fine-grained lattice simulations of linear and branched polymers Natarajan S, Maranas JK