Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.115, No.18 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (34 articles)

4565 - 4573	Ab Initio Study of Phosphorescent Emitters Based on Rare-Earth Complexes with Organic Ligands for Organic Electroluminescent Devices Freidzon AY, Scherbinin AV, Bagaturyants AA, Alfimov MV
4574 - 4582	Solvent-Induced Shifts in Electronic Spectra of Uracil DeFusco A, Ivanic J, Schmidt MW, Gordon MS
4583 - 4591	Collision-Induced Harpooning Observed in the Excimer Formation in the Oriented NF3 + Oriented Kr*(P-3(2), M-J=2) Reaction Matsuura Y, Ohoyama H
4592 - 4597	Magnetic Field Effect on Chemical Wave Propagation from the Belousov-Zhabotinsky Reaction Nishikiori R, Morimoto S, Fujiwara Y, Katsuki A, Morgunov R, Tanimoto Y
4598 - 4609	Benzene-Pyridine Interactions Predicted by the Effective Fragment Potential Method Smith QA, Gordon MS, Slipchenko LV
4610 - 4615	Regular Dynamics in Transition States with Flat Saddles Lorquet JC
4616 - 4623	Kinetics of Proton Transfer between Ortho Substituted Benzoic Acids and the Carbinol Base of Crystal Violet in Toluene. Ortho Effect on the Reactivity of Benzoic Acids in Apolar Aprotic Solvents Sen Gupta SK, Mishra S
4624 - 4629	Coherent Control Protocol for Separating Energy-Transfer Pathways in Photosynthetic Complexes by Chiral Multidimensional Signals Voronine DV, Abramavicius D, Mukamel S
4630 - 4635	Soft Ionization of Thermally Evaporated Hypergolic Ionic Liquid Aerosols Koh CJ, Liu CL, Harmon CW, Strasser D, Golan A, Kostko O, Chambreau SD, Vaghjiani GL, Leone SR
4636 - 4639	General Impossibility to "Prescribe" Diffusion for a Geminate Pair in a Central Force Field and Peculiarities of Geminate Dynamics in Ionic Liquids Shkrob IA
4640 - 4649	Gas-Phase and Ar-Matrix SQM Scaling Factors for Various DFT Functionals with Basis Sets Including Polarization and Diffuse Functions Fabri C, Szidarovszky T, Magyarfalvi G, Tarczay G
4650 - 4656	Comprehensive Understanding of Structure- Photosensitivity Relationships of Photochromic [2.2]Paracyclophane-Bridged Imidazole Dimers Mutoh K, Abe J
4657 - 4664	Effect of Formic Acid Addition on Water Cluster Stability and Structure Goken EG, Joshi KL, Russo MF, van Duin ACT, Castleman AW
4665 - 4677	Hydration Shell Structure and Dynamics of Curium(III) in Aqueous Solution: First Principles and Empirical Studies Atta-Fynn R, Bylaska EJ, Schenter GK, de Jong WA
4678 - 4690	TD-CI Simulation of the Electronic Optical Response of Molecules in Intense Fields: Comparison of RPA, CIS, CIS(D), and EOM-CCSD Sonk JA, Caricato M, Schlegel HB
4691 - 4700	Large Changes of Static Electric Properties Induced by Hydrogen Bonding: An ab Initio Study of Linear HCN Oligomers Gora RW, Zalesny R, Zawada A, Bartkowiak W, Skwara B, Papadopoulos MG, Silva DL
4701 - 4710	Strength and Nature of Hydrogen Bonding Interactions in Mono- and Di-Hydrated Formamide Complexes. Angelina EL, Peruchena NM
4711 - 4718	Structural Preferences of Gas-Phase M2TMP Monomers upon Sequence Variations Albrieux F, Ben Hamidane H, Calvo F, Chirot F, Tsybin YO, Antoine R, Lemoine J, Dugourd P
4719 - 4728	Mechanisms of Hydrolysis-Oligomerization of Aluminum Alkoxide Al(OC3H7)(3) Cheng XL, Liu YJ, Chen DR
4729 - 4737	Molecular Dynamics Study of Effects of Temperature and Concentration on Hydrogen-Bond Abilities of Ethylene Glycol and Glycerol: Implications for Cryopreservation Weng LD, Chen C, Zuo JG, Li WZ
4738 - 4742	Density Functional Reactivity Theory Characterizes Charge Separation Propensity in Proton-Coupled Electron Transfer Reactions Liu SB, Ess DH, Schauer CK
4743 - 4756	Effect of Ionization on Infrared and Electronic Absorption Spectra of Methyl and Ethyl Formate in the Gas Phase and in Astrophysical H2O Ice: A Computational Study Naganathappa M, Chaudhari A
4757 - 4764	Bonding in SCln (n=1-6): A Quantum Chemical Study Leiding J, Woon DE, Dunning TH
4765 - 4773	Characteristics of X-H center dot center dot center dot pi Interactions: Ab Initio and QTAIM Studies Grabowski SJ, Lipkowski P
4774 - 4785	Theoretical Study of Photoinduced Epoxidation of Olefins Catalyzed by Ruthenium Porphyrin Ishikawa A, Sakaki S
4786 - 4797	Theoretical Study of the Decomposition of BCl3 Induced by a H Radical Reinisch G, Leyssale JM, Vignoles GL
4798 - 4803	Effect of the Zn2+ and Hg2+ Ions on the Structure of Liquid Water Migliorati V, Mancini G, Chillemi G, Zitolo A, D'Angelo P
4804 - 4810	Theoretical Determination of One-Electron Redox Potentials for DNA Bases, Base Pairs, and Stacks Paukku Y, Hill G
4811 - 4826	Protonation of Phosphovanadomolybdates H3+xPVxMo12-xO40: Computational Insight Into Reactivity Efremenko I, Neumann R
4827 - 4831	Systematic Study of the Performance of Density Functional Theory Methods for Prediction of Energies and Geometries of Organoselenium Compounds Heverly-Coulson GS, Boyd RJ
4832 - 4839	Conformations of Antipyrines Roumanos M, Kertesz M
4840 - 4850	CASSCF/CASPT2 and TD-DFT Study of Valence and Rydberg Electronic Transitions in Fluorene, Carbazole, Dibenzofuran, and Dibenzothiophene Ljubic I, Sabljic A
4851 - 4860	Interaction of 1,2,5-Chalcogenadiazole Derivatives with Thiophenolate: Hypercoordination with Formation of Interchalcogen Bond versus Reduction to Radical Anion Suturina EA, Semenov NA, Lonchakov AV, Bagryanskaya IY, Gatilov YV, Irtegova IG, Vasilieva NV, Lork E, Mews R, Gritsan NP, Zibarev AV
4861 - 4865	Comment on "New Insights in the Electrocatalytic Proton Reduction and Hydrogen Oxidation by Bioinspired Catalysts: A DFT Investigation" Dupuis M, Chen ST, Raugei S, DuBois DL, Bullock RM