Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.106, No.15 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (47 articles)

3625 - 3628	Conformational stability of 3-fluoropropene: A challenging problem for both theory and experiment Galabov B, Kenny JP, Schaefer HF, Durig JR
3629 - 3641	Product state resolved dynamics of elementary reactions Brouard M, O'Keeffe P, Vallance C
3642 - 3650	Energy-dependent quantum-state-resolved relaxation of highly vibrationally excited pyridine (E-vib=36 990-40 200 cm(-1)) through collisions with CO2 Park J, Li ZM, Lemoff AS, Rossi C, Elioff MS, Mullin AS
3651 - 3658	Femtosecond fluorescence anisotropy studies of excited-state intramolecular double-proton transfer in [2,2'-bipyridyl]-3,3-diol in solution Toele P, Zhang H, Glasbeek M
3659 - 3664	Computation of time-resolved EPR spectra of systems exhibiting electron spin polarization complicated by magnetization transfer Jager M, Norris JR
3665 - 3672	Solvent-dependent photoinduced tautomerization of 2-(2'-hydroxyphenyl)benzoxazole Abou-Zied OK, Jimenez R, Thompson EHZ, Millar DP, Romesberg FE
3673 - 3680	Li+Li-2 dissociation reaction using the self-consistent potential and trajectory surface hopping methods Marques JMC, Voronin AI, Varandas AJC
3681 - 3689	Synergistic complexation of Eu3+ by a polydentate ligand and a bidentate antenna to obtain ternary complexes with high luminescence quantum yields Klink SI, Hebbink GA, Grave L, Alink PGBO, van Veggel FCJM, Werts MHV
3690 - 3701	Ab initio study on the (OCS)(2)center dot CO2 van der Waals trimers Valdes H, Sordo JA
3702 - 3705	Geometric and electronic structures of terbium-silicon mixed clusters (TbSin; 6 <= n <= 16) Ohara M, Miyajima K, Pramann A, Nakajima A, Kaya K
3706 - 3713	Infrared spectra of rhodium hydrides in solid argon, neon, and deuterium with supporting density functional calculations Wang XF, Andrews L
3714 - 3721	Infrared matrix isolation studies and ab initio calculations of formhydroxamic acid Saldyka M, Mielke Z
3722 - 3726	Photoisomerization of p-(dimethylamino)-beta-chlorostyrene: A low temperature matrix isolation FTIR study Chattopadhyay N, Reva I, Lapinski L, Fausto R, Arnaut LG, Formosinho SJ
3727 - 3737	High-resolution excited-state photoelectron spectroscopy of the lower Rydberg states of jet-cooled C2H4 and C2D4 Rijkenberg RA, Buma WJ
3738 - 3743	Infrared spectra and density functional theory calculations of group V transition metal sulfides Liang BY, Andrews L
3744 - 3748	Infrared spectra and DFT calculations for the gold hydrides AuH, (H-2)AuH, and the AuH3 transition state stabilized in (H-2)AuH3 Wang XF, Andrews L
3749 - 3753	Microwave spectra of four new perfluoromethyl polyyne chains: Trifluoropentadiyne, CF3-C equivalent to C-C equivalent to C-H, trifluoroheptatriyne, CF3-C equivalent to C-C equivalent to C-C equivalent to C-H, tetrafluoropentadiyne, CF3-C equivalent to C-C equivalent to C-F, and trifluoromethylcyanoacetylene, CF3-C equivalent to C-C equivalent to N Kang L, Novick SE
3754 - 3758	Wave function of C-70 in the triplet state Dauw XLR, Visser J, Groenen EJJ
3759 - 3765	Two-dimensional penning ionization electron spectroscopy of HCl with He*(2(3)S) atom Imura K, Kishimoto N, Ohno K
3766 - 3772	Photodissociation of peroxynitric acid in the near-IR Roehl CM, Nizkorodov SA, Zhang H, Blake GA, Wennberg PO
3773 - 3786	A radical chain mechanism coupled to autocatalysis. the oxidation of N,N-dimethyl-p-phenylenediamine by peroxodisulfate Nickel U, Peris CV, Ramminger U
3787 - 3795	New halogenated phenylbacteriochlorins and their efficiency in singlet-oxygen sensitization Pineiro M, Gonsalves AMDR, Pereira MM, Formosinho SJ, Arnaut LG
3796 - 3803	Direct ab initio dynamics studies of the reactions of H with SiH4-nCln (n=1-3) Zhang QZ, Wang SK, Gu YS
3804 - 3813	Energy deposition in S(N)2 reaction products and kinetic energy effects on reactivity Ren JH, Brauman JI
3814 - 3818	Theoretical study on the mechanism of the CH+CH3OH reaction Zhang XB, Liu JJ, Li ZS, Liu JY, Sun CC
3819 - 3822	Theoretical study of far-infrared spectra of some palladium and platinum halide complexes Zhang L, Wei H, Zhang Y, Guo ZJ, Zhu LG
3823 - 3827	Twist angles and rotational energy barriers of biphenyl and substituted biphenyls Grein F
3828 - 3837	Theoretical study of the structure and properties of polyynes and monocyano- and dicyanopolyynes: Predictions for long chain compounds Scemama A, Chaquin P, Gazeau MC, Benilan Y
3838 - 3849	Excited and ionized states of p-benzoquinone and its anion radical: SAC-CI theoretical study Honda Y, Hada M, Ehara M, Nakatsuji H
3850 - 3854	Accurate structures and binding energies for stacked uracil dimers Leininger ML, Nielsen IMB, Colvin ME, Janssen CL
3855 - 3866	Theoretical studies of metal ion selectivity. 2. DFT calculations of complexation energies of selected transition metal ions (Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+) in metal-binding sites of metalloproteins Rulisek L, Havlas Z
3867 - 3872	High level ab initio calculations of intermolecular interaction of propane dimer: Orientation dependence of interaction energy Tsuzuki S, Uchimaru T, Mikami M, Tanabe K
3873 - 3884	Theoretical study of pyrrolidine: Revised conformational energies and vibrational assignments Carballeira L, Perez-Juste I, Van Alsenoy C
3885 - 3890	Condensed fukui functions derived from stockholder charges: Assessment of their performance as local reactivity descriptors Olah J, Van Alsenoy C, Sannigrahi AB
3891 - 3898	Theoretical study of intramolecular proton transfer reactions in some thiooxalic acid derivatives Chamorro E, Toro-Labbe A, Fuentealba P
3899 - 3904	Extracting experimental information from large matrices. 2. Model-free resolution of absorbance matrices: M-3 Peintler G, Nagypal I, Epstein IR, Kustin K
3905 - 3908	Theoretical investigation of titanium carbide, TiC: X-3 Sigma(+), a(1)Sigma(+), A(3)Delta, and b(1)Delta states Kalemos A, Mavridis A
3909 - 3916	The charge response kernel with modified electrostatic potential charge model Morita A, Kato S
3917 - 3929	Reaction modes of carbonyl oxide, dioxirane, and methylenebis(oxy) with ethylene: A new reaction mechanism Crehuet R, Anglada JM, Cremer D, Bofill JM
3930 - 3940	Multistate effects in calculations of the electronic coupling element for electron transfer using the generalized Mulliken-Hush method Rust M, Lappe J, Cave RJ
3941 - 3946	Local MP2 study of naphthalene, indole, and 2,3-benzofuran dimers Fomine S, Tlenkopatchev M, Martinez S, Fomina L
3947 - 3956	Structures, rotational barriers, thermochemical properties, and additivity groups for 2-propanol, 2-chloro-2-propanol and the corresponding alkoxy and hydroxyalkyl radicals Sun HY, Bozzelli JW
3957 - 3963	Structure, properties, thermodynamics, and isomerization ability of 9-acridinones Bouzyk A, Jozwiak L, Wroblewska A, Rak J, Blazejowski J
3964 - 3966	Comparison between experimental and theoretical scales of electrophilicity based on reactivity indexes Perez P, Aizman A, Contreras R
3967 - 3974	Rehybridized 1,3-butadiene radical cations: How far will a radical cation go to maintain conjugation? Oxgaard J, Wiest O
3975 - 3981	Thermoanalytic studies on template removal from MeAPO-31 doped with various metals Kornatowski J, Finger G, Schultze D
3982 - 3990	Quenching by oxygen of the lowest singlet and triplet states of pyrene and the efficiency of the formation of singlet oxygen in liquid solution under high pressure Okamoto M, Tanaka F