Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.111, No.20 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (55 articles)

4117 - 4121	Ligand-to-metal charge transfer excited states with unprecedented luminescence yield in fluid solution Loukova GV, Huhn W, Vasiliev VP, Smirnov VA
4122 - 4124	Temperature changes visualization during chemical wave propagation Zhivonitko VV, Koptyug IV, Sagdeev RZ
4125 - 4143	Electronic structure and bonding in actinyl ions and their analogs Denning RG
4144 - 4149	Wavelength and metal dependence in the photofragmentation of a gas-phase lanthanide beta-diketonate complex Ow FP, Berry MT, May PS, Zink JI
4150 - 4157	The exchange coupling in Cr3On (n=0-3) clusters Janssens E, Hou XJ, Neukermans S, Wang X, Silverans RE, Lievens P, Nguyen MT
4158 - 4166	Experimental and theoretical study of the structure and reactivity of Fe1-2O <= 6- clusters with CO Reilly NM, Reveles JU, Johnson GE, Khanna SN, Castleman AW
4167 - 4180	Electron transfer to protonated beta-alanine N-methylamide in the gas phase: An experimental and computational study of dissociation energetics and mechanisms Yao CX, Syrstad EA, Turecek F
4181 - 4187	On the perturbation of the intramolecular H-bond in diols by supercritical CO2: A theoretical and spectroscopic study Renault B, Cloutet E, Cramail H, Tassaing T, Besnard M
4188 - 4194	Enhanced two-photon absorption and ultrafast dynamics of a new multibranched chromophore with a dibenzothiophene core Yan YL, Li B, Liu KJ, Dong ZW, Wang XM, Qian SX
4195 - 4198	Synthesis and magnetic properties of one-dimensional zinc nickel oxide solid solution Zhang XL, Qiao R, Qiu R, Li Y, Kang YS
4199 - 4210	Solvent effects on NMR isotropic shielding constants. A comparison between explicit polarizable discrete and continuum approaches Aidas K, Mogelhoj A, Kjaer H, Nielsen CB, Mikkelsen KV, Ruud K, Christiansen O, Kongsted J
4211 - 4214	Structure of the naphthalene dimer from rare gas tagging Gillieron C, Sharma N, Nauta K, Schmidt TW
4215 - 4221	Zinc oxide prepared by homogeneous hydrolysis with thioacetamide, its destruction of warfare agents, and photocatalytic activity Houskova V, Stengl V, Bakardjieva S, Murafa N, Kalendova A, Oplustil F
4222 - 4234	Experimental and theoretical study of the CD spectra and conformational properties of axially chiral 2,2'-, 3,3'-, and 4,4'-biphenol ethers Mori T, Inoue Y, Grimme S
4235 - 4241	Kinetics and mechanism of the oxidation of tetrathionate by iodine in a slightly acidic medium Kerek A, Horvath AK
4242 - 4247	Local electronic structure of olivine phases of LixFePO4 Miao S, Kocher M, Rez P, Fultz B, Yazami R, Ahn CC
4248 - 4251	Statistical thermodynamic description of homogeneous dispersive kinetics Skrdla PJ
4252 - 4258	Fluorescence studies of terrylene in a supersonic jet: Indication of a dark electronic state below the allowed transition Deperasinska I, Zehnacker A, Lahmani F, Borowicz P, Sepiol J
4259 - 4266	Gaseous species as reaction tracers in the solvothermal synthesis of the zinc oxide terephthalate MOF-5 Hausdorf S, Baitalow F, Seidel J, Mertens FORL
4267 - 4273	On the effect of 1,4-diazabicyclo[2.2.2]octane on the singlet-oxygen dimol emission: Chemical generation of (O-1(2))(2) in peroxide reactions Kazakov DV, Kazakov VP, Maistrenko GY, Mal'zev DV, Schmidt R
4274 - 4279	On the effect of 1,4-diazabicyclo[2.2.2]octane on the singlet-oxygen dimol emission: Photosensitized generation of (O-1(2))(2) Kazakov DV, Schmidt R
4280 - 4288	Singlet oxygen (O-2((1)Delta(g))) quenching by dihydropterins Dantola ML, Thomas AH, Braun AM, Oliveros E, Lorente C
4289 - 4296	Uptake and UV-Photooxidation of gas-phase polyaromatic hydrocarbons on the surface of atmospheric water films. 2. Effects of dissolved surfactants on naphthalene photooxidation Chen J, Valsaraj KT
4297 - 4303	NMR study of methane plus ethane structure I hydrate decomposition Dec SF, Bowler KE, Stadterman LL, Koh CA, Sloan ED
4304 - 4311	Ligand mixture effects in metal complex lability Salvador J, Garces JL, Companys E, Cecilia J, Galceran J, Puy J, Town RM
4312 - 4321	Bromine enrichment in the near-surface region of br-doped NaCl single crystals diagnosed by rutherford backscattering spectrometry Hess M, Krieger UK, Marcolli C, Huthwelker T, Ammann M, Lanford WA, Peter T
4322 - 4332	Ultraviolet absorption spectrum of chlorine peroxide, ClOOCl Pope FD, Hansen JC, Bayes KD, Friedl RR, Sander SP
4333 - 4339	Mechanism of heterogeneous reaction of carbonyl sulfide on magnesium oxide Liu YC, He H, Xu WQ, Yu YB
4340 - 4352	Protonation processes and electronic spectra of histidine and related ions Huang ZJ, Lin ZJ, Song C
4353 - 4361	Interaction of triatomic germanium with lithium atoms: Electronic structure and stability of Ge3Lin clusters Gopakumar G, Lievens P, Nguyen MT
4362 - 4369	Electronic structure and physicochemical properties characterization of the amino acids 12-26 of TP53: A theoretical study Barrientos-Salcedo C, Arenas-Aranda D, Salamanca-Gomez F, Ortiz-Muniz R, Soriano-Correa C
4370 - 4377	Electronic excitations of glycine, alanine, and cysteine conformers from first-principles calculations Maul R, Preuss M, Ortmann F, Hannewald K, Bechstedt F
4378 - 4383	Structures and electronic properties of Al7X0,- and Al13X1,2,12-clusters with XF, Cl, and Br Sun J, Lu WC, Zhao LZ, Zhang W, Li ZS, Sun CC
4384 - 4390	Density functional study toward understanding dehydrogenation of the adenine-thymine base pair and its anion Xie HJ, Xia F, Cao ZX
4391 - 4396	Interaction of amino acids with gold and silver clusters Pakiari AH, Jamshidi Z
4397 - 4403	Methyl 4-O-acetyl-3-azido- and 3-azido-4-O-methylsulfonyl-2,3,6,-trideoxyhex-5-enopyranosides in DFT-level conformational studies Nowacki A, Liberek B
4404 - 4410	A theoretical study of the photodetachment and intramolecular hydrogen-bonding energies of hydrogen maleate anions Xi S, Li HB
4411 - 4421	Reliable predictions of the thermochemistry of boron-nitrogen hydrogen storage compounds: BxNxHy, x=2, 3 Matus MH, Anderson KD, Camaioni DM, Autrey ST, Dixon DA
4422 - 4430	pK(a) calculations of aliphatic amines, diamines, and aminoamides via density functional theory with a Poisson-Boltzmann continuum solvent model Bryantsev VS, Diallo MS, Goddard WA
4431 - 4435	Theoretical evidence for a NH center dot center dot center dot XC blue-shifting hydrogen bond: Complexes pairing monohalomethanes with HNO Solimannejad M, Scheiner S
4436 - 4442	Substituent effects on the energies of the electronic transitions of geminally diphenyl-substituted trimethylenemethane (TMM) radical cations. Experimental and theoretical evidence for a twisted molecular and localized electronic structure Namai H, Ikeda H, Kato N, Mizuno K
4443 - 4448	Fast approaches for molecular polarizability calculations Wang JM, Xie XQ, Hou TJ, Xu XJ
4449 - 4455	Electron spin exchange processes in strongly coupled spin triads Fedin MV, Veber SL, Gromov IA, Ovcharenko VI, Sagdeev RZ, Bagryanskaya EG
4456 - 4463	Theoretical rates for the emission of atomic hydrogen from a naphthalene cation Pino T, Parneix P, Calvo F, Brechignac P
4464 - 4477	Calculation of entropy and heat capacity of organic compounds in the gas phase. Evaluation of a consistent method without adjustable parameters. Applications to hydrocarbons Detar DF
4478 - 4488	Rovibrational spectra of LiH2+, LiHD+ and LiD2+ determined from FCI property surfaces Page AJ, von Nagy-Felsobuki EI
4489 - 4497	Predictions of the geometries and fluorescence emission energies of oxyluciferins Yang TX, Goddard JD
4498 - 4505	Kinetics of oxygen exchange over CeO2-ZrO2 fluorite-based catalysts Sadovskaya EM, Ivanova YA, Pinaeva LG, Grasso G, Kuznetsova TG, van Veen A, Sadykov VA, Mirodatos C
4506 - 4512	Electron density topological properties are useful to assess the difference between hydrogen and dihydrogen complexes Hugas D, Simon S, Duran M
4513 - 4521	Aromaticity of distorted benzene rings: Exploring the validity of different indicators of aromaticity Feixas F, Matito E, Poater J, Sola M
4522 - 4526	Density functional theory treatment of electron correlation in the nuclear-electronic orbital approach Pak MV, Chakraborty A, Hammes-Schiffer S
4527 - 4534	Structures of water octamers (H2O)(8): Exploration on ab initio potential energy surfaces by the scaled hypersphere search method Maeda S, Ohno K
4535 - 4541	Theoretical study of the mechanism for the Markovnikov addition of imidazole to vinyl acetate catalyzed by the ionic liquid [bmIm]OH Sun H, Zhang DJ, Wang F, Liu CB
4542 - 4550	Molecular structure of chloro-dodecafluorosubphthalocyanato boron(III) by gas-phase electron diffraction and quantum chemical calculations Samdal S, Volden HV, Ferro VR, de la Vega JMG, Gonzalez-Rodriguez D, Torres T
4551 - 4555	Renner-Teller bending frequencies of the (A)over-tilde (2)Pi state of OCS+ Wheeler SE, Simmonett AC, Schaefer HF