Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.109, No.51 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (53 articles)

11643 - 11646	Can a single-reference approach provide a balanced description of ground and excited states? A comparison of the completely renormalized equation-of-motion coupled-cluster method with multireference quasidegenerate perturbation theory near a conical intersection and along a photodissociation coordinate in ammonia Nangia S, Truhlar DG, McGuire MJ, Piecuch P
11647 - 11649	Aromaticity in stable tiara nickel thiolates: Computational and structural analysis Datta A, John NS, Kulkarni GU, Pati SK
11650 - 11654	Syntheses, structures, and photoisomerization of (E)- and (Z)-2-tert-butyl-9-(2,2,2-triphenylethylidene)fluorene Barr JW, Bell TW, Catalano VJ, Cline JI, Phillips DJ, Procupez I
11655 - 11664	Identifiability of models for intramolecular two-state excited-state processes with added quencher and coupled species-dependent rotational diffusion Boens N, Novikov E, Szubiakowski JP, Ameloot M
11665 - 11672	Time-resolved EPR study of the photophysics and photochemistry of 1-(3-(methoxycarbonyl)propyl)-1-phenyl[6.6]C-61 Hamann TW, Srivatsan N, van Willigen H
11673 - 11678	Vibrational energy flow rates for cis- and trans-stilbene isomers in solution Cox MJ, Crim FF
11679 - 11686	Free electron transfer from xanthenyl- and fluorenylsilanes (Me-3 or Ph-3) to parent solvent radical cations: Effects of molecule dynamics Karakostas N, Naumov S, Siskos MG, Zarkadis AK, Hermann R, Brede O
11687 - 11695	Charge transfer processes in conjugated triarylamine-oligothiophene-perylenemonoimide dendrimers Petrella A, Cremer J, De Cola L, Bauerle P, Williams RM
11696 - 11706	Spectroscopy and femtosecond dynamics of 7-N,N-diethylamino-3-hydroxyflavone. The correlation of dipole moments among various states to rationalize the excited-state proton transfer reaction Cheng YM, Pu SC, Yu YC, Chou PT, Huang CH, Chen CT, Li TH, Hu WP
11707 - 11714	Ground- and excited-state double proton transfer in lumichrome/acetic acid system: Theoretical and experimental approach Sikorska E, Khmelinskii I, Hoffmann M, Machado IF, Ferreira LFV, Dobek K, Karolczak J, Krawczyk A, Insinska-Rak M, Sikorski M
11715 - 11723	Intra- vs intermolecular photoinduced electron transfer reactions of a macrocyclic donor-acceptor dyad Moore EG, Bernhardt PV, Furstenberg A, Riley MJ, Vauthey E
11724 - 11732	Linear dichroisin the X-ray absorption spectra off linear n-alkanes Fu JX, Urquhart SG
11733 - 11741	Reaction path of UV photolysis of matrix isolated acetyl cyanide: Formation and identification of ketenes, zwitterion, and keteneimine intermediates Guennoun Z, Couturier-Tamburelli I, Combes S, Aycard JP, Pietri N
11742 - 11751	Phenyl-coinage metal (Ag, Au) complexes: An anion photoelectron spectroscopy and density functional study Sun ST, Xing XP, Liu HT, Tang ZC
11752 - 11764	Nonresonant optical activity of isolated organic molecules Wilson SM, Wiberg KB, Cheeseman JR, Frisch MJ, Vaccaro PH
11765 - 11770	Coordination of ScO+ and YO+ by multiple Ar, Kr, and Xe atoms in noble gas matrixes: A matrix isolation infrared spectroscopic and theoretical study Zhao YY, Gong Y, Chen MH, Ding CF, Zhou MF
11771 - 11780	Electronic structure of the hydroxo and methoxo oxometalate anions MO3(OH)(-) and MO3(OCH3)(-) (M = Cr, Mo, and W) Waters T, Wang XB, Li SG, Kiran B, Dixon DA, Wang LS
11781 - 11792	Dissociative photodetachment dynamics of solvated iodine cluster anions Bowen MS, Becucci M, Continetti RE
11793 - 11801	Size-dependent carbon monoxide adsorption on neutral gold clusters Veldeman N, Lievens P, Andersson M
11802 - 11806	Empty level structure in phenyl and benzyl isocyanates Modelli A, Jones D
11807 - 11814	Very fast tunneling in the early stage of reaction dynamics Ushiyama H, Takatsuka K
11815 - 11822	FTIR studies of O(P-3) atom reactions with CSe2, SCSe, and OCSe Li SP, Chwee TS, Fan WY
11823 - 11827	Rate constant and activation energy measurement for the reaction of atomic hydrogen with thiocyanate and azide in aqueous solution Mezyk SP, Bartels DM
11828 - 11836	Atmospheric chemistry of dimethyl phosphonate, dimethyl methylphosponate, and dimethyl ethylphosphonate Aschmann SM, Tuazon EC, Atkinson R
11837 - 11850	Atmospheric chemistry of propionaldehyde: Kinetics and mechanisms of reactions with OH radicals and Cl atoms, UV spectrum, and self-reaction kinetics of CH3CH2C(O)O-2 radicals at 298 K Le Crane JP, Villenave E, Hurley MD, Wallington TJ, Ball JC
11851 - 11859	Protonation thermochemistry of selected hydroxy- and methoxycarbonyl molecules Bouchoux G, Leblanc D, Bertrand W, McMahon TB, Szulejko JE, Berruyer-Penaud F, Mo O, Yanez M
11860 - 11869	Excited state properties off 7-hydroxy-4-methylcoumarin in the gas phase and in solution. A theoretical study Georgieva I, Trendafilova N, Aquino A, Lischka H
11870 - 11877	Density functional theoretical investigation on influence of heterosubstitution and benzannelation on the thermal 6 pi electrocyclization of cis-cyclononatetraene Elango M, Subramanian V
11878 - 11884	Solvation properties of N-substituted cis and trans amides are not identical: Significant enthalpy and entropy changes are revealed by the use off variable temperature H-1 NMR in aqueous and chloroform solutions and ab initio calculations Troganis AN, Sicilia L, Barbarossou K, Gerothanassis IP, Russo N
11885 - 11901	Influence of multi-atom bridging ligands on the electronic structure and magnetic properties of homodinuclear titanium molecules Aikens CM, Gordon MS
11902 - 11906	The mechanism of photochemical 1,3-silyl migration of allylsilane Takahashi M
11907 - 11913	B3LYP and MP2 calculations of the enthalpies of hydrogen-bonded complexes of methanol with neutral bases and anions: Comparison with experimental data Kone M, Illien B, Graton J, Laurence C
11914 - 11926	Singlet anal triplet products off the geminate recombination of a radical pair with a single magnetic nucleus (I=1/2) Lukzen NN, Pedersen JB, Burshtein AI
11927 - 11932	Accurate ab initio binding energies of alkaline earth metal clusters Lee JS
11933 - 11935	Theoretical investigation of the dihydrogen bond linking MH2 with HCCRgF (M = Zn, Cd; Rg =Ar, Kr) Solimannejad M, Scheiner S
11936 - 11940	Natural energy decomposition analysis: Extension to density functional methods and analysis of cooperative effects in water clusters Glendening ED
11941 - 11955	Radical-molecule reactions HCO/HOC + C2H2: Mechanistic study Dong H, Ding YH, Sun CC
11956 - 11961	Triangular halogen trimers. A DFT study of the structure, cooperativity, and vibrational properties Lu YX, Zou JW, Wang EQ, Yu QS, Zhang HX, Jiang YJ
11962 - 11966	A theoretical study of P-31 NMR chemical shielding models for concentrated phosphoric acid solution Chesnut DB
11967 - 11974	Quantum chemical study of the mechanism of reaction between NH (X (3)Sigma(-)) and H-2, H2O, and CO2 under combustion conditions Mackie JC, Bacskay GB
11975 - 11979	Theoretical study of the stability of lithium atoms in alpha-rhombohedral boron Hayami W, Tanaka T, Otani S
11980 - 11988	CLOPPA-IPPP analysis of electronic mechanisms of intermolecular (1h)J(A,H) and (2h)J(A,D) spin-spin coupling constants in systems wiith D-H center dot center dot center dot A hydrogen bonds Giribet CG, de Azua MCR
11989 - 11995	Ab initio characterization of electron transfer coupling in photoinduced systems: Generalized Mulliken-Hush with configuration-interaction singles Chen HC, Hsu CP
11996 - 12005	Effects of peripheral substituents and axial ligands on the electronic structure and properties of cobalt porphyrins Liao MS, Watts JD, Huang MJ
12006 - 12013	Theoretical study of ((CHC)-C-center dot center dot center dot)(-) hydrogen bonds in CH4-nXn (X = F, Cl; n=0, 1, 2) systems cpmplexed with their homoconjugate and heteroconjugate carbanions Chandra AK, Zeegers-Huyskens T
12014 - 12019	Study of the dative bond in 2-aminoethoxydiphenyl borate at various levels of theory: Another poor performance of the B3LYP method for B-N dative bounds LeTourneau HA, Birsch RE, Korbeck G, Radkiewicz-Poutsma JL
12020 - 12026	Hydrolysis of fluorosilanes: A theoretical study Cypryk M
12027 - 12035	Direct dynamics study on the hydrogen abstraction reaction CH2O+HO2 -> CHO+H2O2 Li QS, Zhang X, Zhang SW
12036 - 12045	Graph theory for fused cubic clusters of water dodecamer Shi Q, Kais S, Francisco JS
12046 - 12053	Intramolecular hydrogen bonding and hydrogen atom abstraction in gas-phase aliphatic amine radical cations Hammerum S, Nielsen CB
12054 - 12058	Controversy on the first ionization potential of PuO2 (nearly) settled by new experimental evidence Capone F, Colle JY, Hiernaut JP, Ronchi C
12059 - 12063	C-13 NMR relaxation study of molecular motions in tetraphenyltin and tetra(p-tolyl)tin in solution Ng S, Sathasivam RV, Lo KM, Xie YM, Schaefer HF
12064 - 12064	Comment on "The reaction of acetylene with hydroxyl radicals" Kaiser EW