Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.110, No.14 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (41 articles)

4615 - 4618	Freezing halide ion solutions and the release of interhalogens to the atmosphere O' Driscoll P, Lang K, Minogue N, Sodeau J
4619 - 4621	An anomalous bond angle in (116)H-2 center dot theoretical evidence for supervalent hybridization Nash CS, Crockett WW
4622 - 4628	Longitudinal electron spin relaxation induced by degenerate electron exchange as studied by time-resolved magnetic field effects Borovkov VI, Ivanov KL, Bagryanslky VA, Molin YN
4629 - 4637	Extreme fluorescence sensitivity of some aniline derivatives to aqueous and nonaqueous environments: Mechanistic study and its implication as a fluorescent probe Oshima J, Shiobara S, Naoumi H, Kaneko S, Yoshihara T, Mishra AK, Tobita S
4638 - 4648	In search of excited-state proton transfer in the lumichrome dimer in the solid state: Theoretical and experimental approach Sikorska E, Khmelinskii I, Kubicki M, Prukala W, Hoffmann M, Machado IF, Ferreira LFV, Karolczak J, Worrall DR, Krawczyk A, Insinska-Rak M, Sikorski M
4649 - 4656	Theoretical study on the excited-state intramolecular proton transfer in the aromatic Schiff base salicylidene methylamine: an electronic structure and quantum dynamical approach Ortiz-Sanchez JM, Gelabert R, Moreno M, Lluch JM
4657 - 4667	The use of multidimensional Franck-Condon simulations to assess model chemistries: A case study on phenol Pugliesi I, Muller-Dethlefs K
4668 - 4677	Franck-Condon simulations of clusters: Phenol-nitrogen Pugliesi I, Watkins MJ, Muller-Dethlefs K
4678 - 4688	Conformational preferences and internal rotation in alkyl- and phenyl-substituted thiourea derivatives Bryantsev VS, Hay BP
4689 - 4696	Conformational flexibility of L-alanine Zwitterion determines shapes of Raman and Raman optical activity spectral bands Kapitan J, Baumruk V, Kopecky V, Bour P
4697 - 4701	Steric asymmetry in electron transfer from potassium atoms to oriented nitromethane (CH3NO2) molecules Brooks PR, Harland PW, Redden CE
4702 - 4711	Geometry and solvent dependence of the electronic spectra of the amide group and consequences for peptide circular dichroism Sebek J, Kejik Z, Bour P
4712 - 4718	The complexes between CH3OH and CF4 center dot infrared matrix isolation and theoretical studies Mielke Z, Coussan S, Mierzwicki K, Roubin P, Saldyka M
4719 - 4725	Formation of naphthalene, indene, and benzene from cyclopentadiene pyrolysis: A DFT study Wang D, Violi A, Kim DH, Mullholland JA
4726 - 4731	Thermal decomposition mechanism of disilane Yoshida K, Matsumoto K, Oguchi T, Tonokura K, Koshi M
4732 - 4737	Kinetics and mechanisms of the reactions of hydroxyl radicals and hydrated electrons with nitrosamines and nitramines in water Mezyk SP, Ewing DB, Kiddle JJ, Madden KP
4738 - 4752	Competitive diffusion-influenced reaction of a reactive particle with two static sinks Bluett VM, Green NJB
4753 - 4758	Kinetics and mechanism of the oxidation of sulfite by chlorine dioxide in a slightly acidic medium Horvath AK, Nagypal IN
4759 - 4771	Quantum chemical study of the photocoloration reaction in the napthoxazine series Maurel F, Aubard J, Millie P, Dognon JP, Rajzmann M, Guglielmetti R, Samat A
4772 - 4779	The possible covalent nature of N-H center dot center dot center dot O hydrogen bonds in formamide dimer and related systems: An ab initio study Grabowski SJ, Sokalski WA, Leszczynski J
4780 - 4786	Theoretical study of endohedral C-36 and its dimers Kang HS
4787 - 4794	Revisiting the structure of (LiCH3)(n) aggregates using Car-Parrinello molecular dynamics Gerard H, de la Lande A, Maddaluno J, Parisel O, Tuckerman ME
4795 - 4809	Copper cation interactions with biologically essential types of ligands: A computational DFT study Pavelka M, Simanek M, Sponer J, Burda JV
4810 - 4816	Nonclassical carbocations as C-H hydrogen bond donors Bojin MD, Tantillo DJ
4817 - 4821	Theoretical study on the second-order nonlinear optical properties of asymmetric spirosilabifluorene derivatives Yang GC, Su ZM, Qin CS
4822 - 4832	Effects of intermolecular vibrational coupling and liquid dynamics on the polarized Raman and two-dimensional infrared spectral profiles of liquid N,N-dimethylformamide analyzed with a time-domain computational method Torii H
4833 - 4838	An investigation of hydrogen-bonding effects on the nitrogen and hydrogen electric field gradient and chemical shielding tensors in the 9-methyladenine real crystalline structure: A density functional theory study Mirzaei M, Hadipour NL
4839 - 4845	QTAIM charge-charge flux-dipole flux models for the infrared fundamental intensities of the fluorochloromethanes da Silva JV, Haiduke RLA, Bruns RE
4846 - 4853	Density functional investigation of high-spin XY (X = Cr, Mo, W and Y = C, N, O) molecules Stevens F, Carmichael I, Callens F, Waroquier M
4854 - 4865	Spectroscopy of the cyano radical in an aqueous environment Pieniazek PA, Bradforth SE, Krylov AI
4866 - 4872	High-spin radical cations of a dendritic oligoarylamine Hirao Y, Ino H, Ito A, Tanaka K, Kato T
4873 - 4879	Calculation of solvation free energy from quantum mechanical charge density and continuum dielectric theory Wang ML, Wong CF
4880 - 4887	Vibrational spectroscopy of reduced Re(I) complexes of 1,10-phenanthroline and substituted analogues Howell SL, Gordon KC
4888 - 4899	A theoretical study on the third-order nonlinear optical properties of pi-conjugated linear porphyrin arrays Matsuzaki Y, Nogami A, Tsuda A, Osuka A, Tanaka K
4900 - 4905	Cationic germanium fluorides: A theoretical investigation on the structure, stability, and thermochemistry of GeFn/GeFn+ (n=1-3) Antoniotti P, Borocci S, Bronzolino N, Giordani M, Grandinetti F
4906 - 4917	Theoretical studies on dications and trications of FH, ClH, and BrH. Properties of the bound 1(5)Sigma(-) states. Electron-spin g-factors and fine/hyperfine constants of the metastable X-3 Sigma(-) states of ClH2+ and BrH2+ Bruna PJ, Grein F
4918 - 4923	Investigation of the influence of hydroxy groups on the radical scavenging ability of polyphenols Thavasi V, Leong LP, Bettens RPA
4924 - 4929	Simulations of liquid ammonia based on the combined quantum mechanical/molecular mechanical (QM/MM) approach Tongraar A, Kerdcharoen T, Hannongbua S
4930 - 4936	Is the hypothiocyanite anion (OSCN)(-) the major product in the peroxidase catalyzed oxidation of the thiocyanate anion (SCN)(-)? A joint experimental and theoretical study Dua S, Maclean MJ, Fitzgerald M, McAnoy AM, Bowie JH
4937 - 4941	Determination of ionic liquids solvent properties using an unusual probe: The electron donor-acceptor complex between 4,4'-bis(dimethylamino)-benzophenone and tetracyanoethene Chiappe C, Pieraccini D
4942 - 4942	Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods (vol 109A, pg 2015, 2005) Zhao Y, Gonzalez-Garcia N, Truhlar DG