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1) Structural Evolution of (1-NpOH)n Clusters Studied by R2PI and IR Dip Spectroscopies (The Journal of Physical Chemistry A) Wednesday September 8th 2010 2) QM/MM Dynamics of CH3COO−−Water Hydrogen Bonds in Aqueous Solution (The Journal of Physical Chemistry A) Wednesday September 8th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 3) Effects of Multibranching on 3-Hydroxyflavone-Based Chromophores and the Excited-State Intramolecular Proton Transfer Dynamics (The Journal of Physical Chemistry A) Tuesday September 7th 2010 4) Study of a Benzoylperoxy Radical in the Gas Phase: Ultraviolet Spectrum and C6H5C(O)O2 + HO2 Reaction between 295 and 357 K (The Journal of Physical Chemistry A) Tuesday September 7th 2010 5) DFT Study of Bimetallic Palladium−Gold Clusters PdnAum of Low Nuclearities (n + m ≤ 14) (The Journal of Physical Chemistry A) Sunday September 5th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 6) Applications of Femtochemistry to Proteomic and Metabolomic Analysis (The Journal of Physical Chemistry A) Sunday September 5th 2010 7) NMR Crystallography of Campho[2,3-c]pyrazole (Z′ = 6): Combining High-Resolution 1H-13C Solid-State MAS NMR Spectroscopy and GIPAW Chemical-Shift Calculations (The Journal of Physical Chemistry A) Saturday September 4th 2010 8) Structure and Dynamics of [3.3]Paracyclophane As Studied by Nuclear Magnetic Resonance and Density Functional Theory Calculations (The Journal of Physical Chemistry A) Saturday September 4th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 9) Side Reactions of Nitroxide-Mediated Polymerization: N−O versus O−C Cleavage of Alkoxyamines (The Journal of Physical Chemistry A) Saturday September 4th 2010 10) Isomerization of Neopentyl Chloride and Neopentyl Bromide by a 1,2-Interchange of a Halogen Atom and a Methyl Group (The Journal of Physical Chemistry A) Saturday September 4th 2010 11) Dynamics of the Excited States of [Ir(ppy)2bpy]+ with Triple Phosphorescence (The Journal of Physical Chemistry A) Saturday September 4th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 12) Fluorescence Quenching by Photoinduced Electron Transfer in the Zn2+ Sensor Zinpyr-1: A Computational Investigation (The Journal of Physical Chemistry A) Saturday September 4th 2010 13) Nonadiabatic Dynamics on the Two Coupled Electronic PESs: The H+ + O2 System (The Journal of Physical Chemistry A) Saturday September 4th 2010 14) Self-Organization of 2-Acylaminopyridines in the Solid State and in Solution (The Journal of Physical Chemistry A) Saturday September 4th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 15) Validation of Density Functional Methods for the Calculation of Small Gold Clusters (The Journal of Physical Chemistry A) Saturday September 4th 2010 16) Ion-Pair Dissociation Dynamics of SO2 in the Photon Energy Range 14.87−15.15 eV (The Journal of Physical Chemistry A) Saturday September 4th 2010 17) Renner-Teller Effect, Spin−Orbit Coupling, and Fermi Resonance in BrCN+ (X̃2Π): A Combined Experimental and Theoretical Study (The Journal of Physical Chemistry A) Wednesday September 1st 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 18) Structural and Thermodynamic Characteristics of the Exosite Binding Pocket on the Human BACE1: A Molecular Modeling Approach (The Journal of Physical Chemistry A) Wednesday September 1st 2010 19) BH4− Self-Diffusion in Liquid LiBH4 (The Journal of Physical Chemistry A) Wednesday September 1st 2010 20) Modeling the Charge Transfer between Alkali Metals and Polycyclic Aromatic Hydrocarbons Using Electronic Structure Methods (The Journal of Physical Chemistry A) Wednesday September 1st 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 21) Prominent Effect of Alkali Metals in Halogen-Bonded Complex of MCCBr−NCM′ (M and M′ = H, Li, Na, F, NH2, and CH3) (The Journal of Physical Chemistry A) Wednesday September 1st 2010 22) Superionic Phase Transition in KHSO4: A Temperature-Dependent Raman Investigation (The Journal of Physical Chemistry A) Tuesday August 31st 2010 23) Thermoinduced Lipid Oxidation of a Culinary Oil: A Kinetic Study of the Oxidation Products by Magnetic Resonance Spectroscopies (The Journal of Physical Chemistry A) Tuesday August 31st 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 24) Study of MoVOy (y = 2−5) Anion and Neutral Clusters using Anion Photoelectron Spectroscopy and Density Functional Theory Calculations† (The Journal of Physical Chemistry A) Tuesday August 31st 2010 25) Formation Yields of Glyoxal and Methylglyoxal from the Gas-Phase OH Radical-Initiated Reactions of Toluene, Xylenes, and Trimethylbenzenes as a Function of NO2 Concentration (The Journal of Physical Chemistry A) Tuesday August 31st 2010 26) Studies of Single Aerosol Particles Containing Malonic Acid, Glutaric Acid, and Their Mixtures with Sodium Chloride. II. Liquid-State Vapor Pressures of the Acids (The Journal of Physical Chemistry A) Tuesday August 31st 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 27) Effects of Coupled Homogeneous Chemical Reactions on the Response of Large-Amplitude AC Voltammetry: Extraction of Kinetic and Mechanistic Information by Fourier Transform Analysis of Higher Harmonic Data (The Journal of Physical Chemistry A) Tuesday August 31st 2010 28) Photoelectron Imaging and Density-Functional Investigation of Bismuth and Lead Anions Solvated in Ammonia Clusters† (The Journal of Physical Chemistry A) Tuesday August 31st 2010 29) Mechanism for the Light-Induced O2 Evolution from H2O Promoted by Ru(II) PNN Complex: A DFT Study (The Journal of Physical Chemistry A) Tuesday August 31st 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 30) Analysis of the Bromate−Sulfite−Ferrocyanide pH Oscillator Using the Particle Filter: Toward the Automated Modeling of Complex Chemical Systems (The Journal of Physical Chemistry A) Tuesday August 31st 2010 31) Evaluating the Effects of the Nonplanarity of Nucleic Acid Bases on NMR, IR, and Vibrational Circular Dichroism Spectra: A Density Functional Theory Computational Study (The Journal of Physical Chemistry A) Friday August 27th 2010 32) Adhesion through Single Peptide Aptamers† (The Journal of Physical Chemistry A) Friday August 27th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 33) Atomic Charges Derived from Electrostatic Potentials for Molecular and Periodic Systems (The Journal of Physical Chemistry A) Friday August 27th 2010 34) New Laboratory Intercomparison of the Ozone Absorption Coefficients in the Mid-infrared (10 μm) and Ultraviolet (300−350 nm) Spectral Regions (The Journal of Physical Chemistry A) Friday August 27th 2010 35) Photoionization Dynamics of Ammonia (B1E′′): Dependence on Ionizing Photon Energy and Initial Vibrational Level† (The Journal of Physical Chemistry A) Friday August 27th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 36) Tautomerism in Cytosine and Uracil: A Theoretical and Experimental X-ray Absorption and Resonant Auger Study (The Journal of Physical Chemistry A) Friday August 27th 2010 37) A Combined Spectroscopic and ab Initio Investigation of Phenylacetylene−Methylamine Complex. Observation of σ and π Type Hydrogen-Bonded Configurations and Fluorescence Quenching by Weak C−H···N Hydrogen Bonding† (The Journal of Physical Chemistry A) Friday August 27th 2010 38) Characterization of Mononuclear Oxygen-Centered Radical (O−•) in Zr2O8− Cluster (The Journal of Physical Chemistry A) Friday August 27th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 39) Chemiluminescence Arising from the Decomposition of Peroxymonocarbonate and Enhanced by CdTe Quantum Dots (The Journal of Physical Chemistry A) Thursday August 26th 2010 40) New Homotrinuclear Lanthanide Complexes: Synthesis, Characterization and Spectroscopic Study (The Journal of Physical Chemistry A) Thursday August 26th 2010 41) Spectroscopic and Modeling Investigations of the Gas Phase Chemistry and Composition in Microwave Plasma Activated B2H6/CH4/Ar/H2 Mixtures (The Journal of Physical Chemistry A) Thursday August 26th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 42) Theoretical Study on the Structure and Cation−Anion Interaction of Amino Acid Cation Based Amino Acid Ionic Liquid [Pro]+[NO3]− (The Journal of Physical Chemistry A) Thursday August 26th 2010 43) Influence of Confinement on Hydrogen Bond Energy. The Case of the FH···NCH Dimer (The Journal of Physical Chemistry A) Thursday August 26th 2010 44) On the Nature of the “Dark S*” Excited State of β-Carotene† (The Journal of Physical Chemistry A) Thursday August 26th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 45) Conformer-Specific Ionization Spectroscopy of Bromocyclohexane: Equatorial versus Axial Conformers (The Journal of Physical Chemistry A) Thursday August 26th 2010 46) Tunneling in a Simple Bond Scission: The Surprising Barrier in the H Loss from HCOOH+ (The Journal of Physical Chemistry A) Thursday August 26th 2010 47) A Detailed Study of the Electronic Structure of Fe3 Cluster and Associative Adsorption of N2 to This Cluster: A Natural Bond Orbital Analysis (The Journal of Physical Chemistry A) Thursday August 26th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 48) O(1D) + N2O Reaction: NO Vibrational and Rotational Distributions† (The Journal of Physical Chemistry A) Wednesday August 25th 2010 49) Thermodynamic Stability of Neutral and Anionic PFOS: A Gas-Phase, n-Octanol, and Water Theoretical Study (The Journal of Physical Chemistry A) Wednesday August 25th 2010 50) Role of the Substituent Effect over the Squarate Oxocarbonic Ring: Spectroscopy, Crystal Structure, and Density Functional Theory Calculations of 1,2-Dianilinosquairane (The Journal of Physical Chemistry A) Wednesday August 25th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 51) Derivation of Correlation Functions to Predict Bond Properties of Phenyl−CH Bonds Based on Vibrational and 1H NMR Spectroscopic Quantities (The Journal of Physical Chemistry A) Wednesday August 25th 2010 52) Radicals from the Gas-Phase Pyrolysis of Catechol. 2. Comparison of the Pyrolysis of Catechol and Hydroquinone (The Journal of Physical Chemistry A) Wednesday August 25th 2010 53) Double Freezing of (NH4)2SO4/H2O Droplets below the Eutectic Point and the Crystallization of (NH4)2SO4 to the Ferroelectric Phase (The Journal of Physical Chemistry A) Wednesday August 25th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 54) Charge Transfer via the Dative N−B Bond and Dihydrogen Contacts. Experimental and Theoretical Electron Density Studies of Small Lewis Acid−Base Adducts (The Journal of Physical Chemistry A) Tuesday August 24th 2010 55) Infrared Spectra of HC≡C−MH and M-η2-(C2H2) Produced in Reactions of Laser-Ablated Group 5 Transition-Metal Atoms with Acetylene (The Journal of Physical Chemistry A) Tuesday August 24th 2010 56) Cobalt−Porphyrin Catalyzed Electrochemical Reduction of Carbon Dioxide in Water. 2. Mechanism from First Principles (The Journal of Physical Chemistry A) Saturday August 21st 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 57) Two-Dimensional (2+n) REMPI of CH3Br: Photodissociation Channels via Rydberg States (The Journal of Physical Chemistry A) Saturday August 21st 2010 58) Theoretical Characterization of the F2O3 Molecule by Coupled-Cluster Methods (The Journal of Physical Chemistry A) Friday August 20th 2010 59) Dynamics of Two-Color Two-Photon Excited Fluorescence of p-Terphenyl: Determination and Analysis of the Molecular Parameters† (The Journal of Physical Chemistry A) Friday August 20th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 2 Up Votes 60) Anharmonic RRKM Calculation for the Dissociation of (H2O)2H+ and Its Deuterated Species (D2O)2D+ (The Journal of Physical Chemistry A) Friday August 20th 2010 61) Quantum Mechanical Reaction Probability of Triplet Ketene at the Multireference Second-Order Perturbation Level of Theory (The Journal of Physical Chemistry A) Friday August 20th 2010 62) Quantum Calculation of the Second-Order Hyperpolarizability of Chiral Molecules in the “One-Electron” Model (The Journal of Physical Chemistry A) Friday August 20th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 2 Up Votes 63) Cooperatively Enhanced Ionic Hydrogen Bonds in Cl−(CH3OH)1−3Ar Clusters (The Journal of Physical Chemistry A) Friday August 20th 2010 64) Electron Capture Dynamics of a Water Molecule Connected to a Cyclic Water Trimer: A Direct Ab Initio MD Approach (The Journal of Physical Chemistry A) Friday August 20th 2010 65) The Effect of Multiplicity on the Size of Iron(II) and the Structure of Iron(II) Porphyrins (The Journal of Physical Chemistry A) Friday August 20th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 66) Interfacial Chemistry of Poly(methyl methacrylate) Arising from Exposure to Vacuum-Ultraviolet Light and Atomic Oxygen† (The Journal of Physical Chemistry A) Friday August 20th 2010 67) Anion ZEKE-Spectroscopy of the Weakly Bound Iodine Water Complex† (The Journal of Physical Chemistry A) Thursday August 19th 2010 68) Absorption Spectra of Riboflavin—A Difficult Case for Computational Chemistry (The Journal of Physical Chemistry A) Thursday August 19th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 69) Rate Constants for the Thermal Decomposition of Ethanol and Its Bimolecular Reactions with OH and D: Reflected Shock Tube and Theoretical Studies (The Journal of Physical Chemistry A) Thursday August 19th 2010 70) Matrix Photochemistry at Low Temperatures and Spectroscopic Properties of γ-Butyrothiolactone (The Journal of Physical Chemistry A) Thursday August 19th 2010 71) Functional Groups and Sulfur K-Edge XANES Spectra: Divalent Sulfur and Disulfides (The Journal of Physical Chemistry A) Wednesday August 18th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 72) Optical Operation by Chromophores Featuring 4,5-Dicyanoimidazole Embedded within Poly(methyl methacrylate) Matrices (The Journal of Physical Chemistry A) Wednesday August 18th 2010 73) Investigating the Anharmonicity of Lattice Vibrations in Water-Containing Molecular Crystals through the Terahertz Spectroscopy of l-Serine Monohydrate (The Journal of Physical Chemistry A) Wednesday August 18th 2010 74) Photophysical Properties of Dipeptides Containing Substituted 3-(Quinoxalin-6-yl) Alanine. Spectroscopic Studies and Theoretical Calculations (The Journal of Physical Chemistry A) Wednesday August 18th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 75) Theoretical Study of the Low Lying States of Ga2X (X = P, As) (The Journal of Physical Chemistry A) Tuesday August 17th 2010 76) Efflorescence of Ammonium Sulfate and Coated Ammonium Sulfate Particles: Evidence for Surface Nucleation (The Journal of Physical Chemistry A) Tuesday August 17th 2010 77) Thermochemical Properties of exo-Tricyclo[5.2.1.02,6]decane (JP-10 Jet Fuel) and Derived Tricyclodecyl Radicals (The Journal of Physical Chemistry A) Tuesday August 17th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 78) Theoretical Investigations of the Time-Resolved Photodissociation Dynamics of IBr−† (The Journal of Physical Chemistry A) Tuesday August 17th 2010 79) Iron Porphyrins with Different Imidazole Ligands. A Theoretical Comparative Study (The Journal of Physical Chemistry A) Tuesday August 17th 2010 80) Dissociation Behavior of Methane−Ethane Mixed Gas Hydrate Coexisting Structures I and II (The Journal of Physical Chemistry A) Tuesday August 17th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 81) Infrared Spectra of a Species of Potential Prebiotic and Astrochemical Interest: Cyanoethenethiol (NC−CH═CH−SH) (The Journal of Physical Chemistry A) Tuesday August 17th 2010 82) Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases (The Journal of Physical Chemistry A) Saturday August 14th 2010 83) Estimating the Hydrogen Bond Energy (The Journal of Physical Chemistry A) Saturday August 14th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 84) Reaction of Bromide with Bromate in Thin-Film Water (The Journal of Physical Chemistry A) Friday August 13th 2010 85) Reaction Mechanism of CH + C3H6: A Theoretical Study (The Journal of Physical Chemistry A) Friday August 13th 2010 86) Temperature Dependent Kinetics (195−798 K) and H Atom Yields (298−498 K) from Reactions of 1CH2 with Acetylene, Ethene, and Propene (The Journal of Physical Chemistry A) Friday August 13th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 87) Rotamers of o- and m-Dimethoxybenzenes Studied by Mass-Analyzed Threshold Ionization Spectroscopy and Theoretical Calculations† (The Journal of Physical Chemistry A) Friday August 13th 2010 88) Mechanism Insight into the Cyanide-Catalyzed Benzoin Condensation: A Density Functional Theory Study (The Journal of Physical Chemistry A) Friday August 13th 2010 89) Secondary Hydrogen Isotope Effects on the Structure and Stability of Cation−π Complexes (Cation = Li+, Na+, K+ and π = Acetylene, Ethylene, Benzene) (The Journal of Physical Chemistry A) Friday August 13th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 90) Ion Pair Formation in Multiphoton Excitation of NO2 Using Linearly and Circularly Polarized Femtosecond Light Pulses: Kinetic Energy Distribution and Fragment Recoil Anisotropy† (The Journal of Physical Chemistry A) Friday August 13th 2010 91) Thermochemistry and UV Spectroscopy of Alkyl Peroxynitrates (The Journal of Physical Chemistry A) Friday August 13th 2010 92) Consistent Treatment of Spin-Selective Recombination of a Radical Pair Confirms the Haberkorn Approach (The Journal of Physical Chemistry A) Friday August 13th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 93) On the Light-Driven Isomerization of a Model Asymmetric Molecular Rotor: Conformations and Conical Intersections of 2-Cyclopentylidene-tetrahydrofuran (The Journal of Physical Chemistry A) Friday August 13th 2010 94) Detection of Weak Intramolecular Interactions in Ru3(CO)12 by Topological Analysis of Charge Density Distributions (The Journal of Physical Chemistry A) Friday August 13th 2010 95) Extremely Large Dipole Moment in the Excited Singlet State of Tris{[p-(N,N-dimethylamino)phenylethynyl]duryl}borane (The Journal of Physical Chemistry A) Friday August 13th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 96) Excited-State Intermolecular Proton Transfer of the Firefly’s Chromophore d-Luciferin. 2. Water−Methanol Mixtures† (The Journal of Physical Chemistry A) Friday August 13th 2010 97) On the Absorption Spectra of Recently Synthesized Carbonyl Dyes: TD-DFT Insights (The Journal of Physical Chemistry A) Friday August 13th 2010 98) Growth Kinetic Processes of AlN Molecules on the Al-Polar Surface of AlN (The Journal of Physical Chemistry A) Thursday August 12th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote View: prev | next

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