The Journal of Physical Chemistry A: Latest Articles (ACS Publications)

Optimization of Exciton Trapping in Energy Transfer Processes

Jianshu Cao et al — Tue, 24 Nov 2009 20:54:02 GMT

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Molecular Dynamics Simulation of Heat Conduction through a Molecular Chain

Christian Schröder et al — Tue, 24 Nov 2009 17:50:11 GMT

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Two Conformers Observed and Characterized in Isobutylbenzene

Geoffrey Churchill et al — Mon, 23 Nov 2009 19:11:36 GMT

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Influence of Pb(II) Ions on the EPR Properties of the Semiquinone Radicals of Humic Acids and Model Compounds: High Field EPR and Relativistic DFT Studies

Maciej Witwicki et al — Mon, 23 Nov 2009 18:19:43 GMT

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Implementation of Exact Exchange with Numerical Atomic Orbitals

Honghui Shang et al — Mon, 23 Nov 2009 18:19:15 GMT

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Theoretical Study of the Relations between Structure and Photophysical Properties of Model Oligofluorenes with Central Keto Defect

Vladimír Lukeš et al — Mon, 23 Nov 2009 18:18:45 GMT

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A Theoretical Assessment of Factors Causing Different Molecular Volumes in Isotopologues

Ricard Gelabert et al — Mon, 23 Nov 2009 18:17:58 GMT

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Reaction Kinetics and Critical Phenomena: Iodination of Acetone in Isobutyric Acid + Water near the Consolute Point

Baichuan Hu et al — Mon, 23 Nov 2009 18:17:54 GMT

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Nonadiabatic Hybrid Quantum and Molecular Mechanic Simulations of Azobenzene Photoswitching in Bulk Liquid Environment

Marcus Böckmann et al — Mon, 23 Nov 2009 18:16:49 GMT

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Fluorescence Spectroscopic Properties of Nitro-Substituted Diphenylpolyenes: Effects of Intramolecular Planarization and Intermolecular Interactions in Crystals

Yoriko Sonoda et al — Mon, 23 Nov 2009 18:15:58 GMT

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Ultrafast Singlet−Singlet Energy Transfer in Self-Assembled via Metal−Ligand Axial Coordination of Free-Base Porphyrin−Zinc Phthalocyanine and Free-Base Porphyrin−Zinc Naphthalocyanine Dyads

Eranda Maligaspe et al — Mon, 23 Nov 2009 15:43:52 GMT

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Coherent Oscillatory Femtosecond Dynamics in Multichannel Photodynamics of NO2 Studied by Spatially Masked Electron Imaging†

Daniel Irimia et al — Mon, 23 Nov 2009 15:43:04 GMT

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Isomer-Selective Study of the OH Initiated Oxidation of Isoprene in the Presence of O2 and NO. I. The Minor Inner OH-Addition Channel

Erin E. Greenwald et al — Fri, 20 Nov 2009 18:23:00 GMT

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Direct and Indirect Detachment in the Iodide−Pyrrole Cluster Anion: The Role of Dipole Bound and Neutral Cluster States†

Foster Mbaiwa et al — Fri, 20 Nov 2009 15:52:06 GMT

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Mechanisms of UV Photodissociation of Small Protonated Peptides†

M. Pérot et al — Fri, 20 Nov 2009 15:51:47 GMT

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Exploring the Time Scales of H-Atom Elimination from Photoexcited Indole

Azhar Iqbal et al — Fri, 20 Nov 2009 15:50:54 GMT

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Hydrates of Copper Dichloride in Aqueous Solution: A Density Functional Theory and Polarized Continuum Model Investigation

Fei-Fei Xia et al — Fri, 20 Nov 2009 15:42:41 GMT

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Analysis of Canonical Molecular Orbitals to Identify Fermi Contact Coupling Pathways. 1. Through-Space Transmission by Overlap of 31P Lone Pairs

Rubén H. Contreras et al — Fri, 20 Nov 2009 15:36:53 GMT

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Desorption of Polycyclic Aromatic Hydrocarbons from a Soot Surface: Three- to Five-Ring PAHs

Angélique Guilloteau et al — Thu, 19 Nov 2009 19:45:00 GMT

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Why Does Large Relative Humidity with Respect to Ice Persist in Cirrus Ice Clouds?

A. Bogdan et al — Thu, 19 Nov 2009 19:44:36 GMT

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HCl Uptake through Films of Pentanoic Acid and Pentanoic Acid/Hexanol Mixtures at the Surface of Sulfuric Acid

Daniel K. Burden et al — Thu, 19 Nov 2009 13:28:21 GMT

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Comment on “Temperature and Solvent Effects on Radical Scavenging Ability of Phenols”

Grzegorz Litwinienko et al — Thu, 19 Nov 2009 13:27:09 GMT

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Analyzing the Optical Properties of a Conjugated Polymer by the Multimode Brownian Oscillator Model

Jun Ye et al — Thu, 19 Nov 2009 13:26:18 GMT

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Experimental and Theoretical Charge Density Study of Polymorphic Isonicotinamide−Oxalic Acid Molecular Complexes with Strong O···H···N Hydrogen Bonds

Marc Schmidtmann et al — Wed, 18 Nov 2009 18:15:53 GMT

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Theoretical Evaluation of Global and Local Electrophilicity Patterns to Characterize Hetero-Diels−Alder Cycloaddition of Three-Membered 2H-Azirine Ring System

Pratibha Sharma et al — Wed, 18 Nov 2009 12:20:55 GMT

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Supersymmetric Approach to Excited States†

Eric R. Bittner et al — Tue, 17 Nov 2009 20:16:13 GMT

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Nascent Vibrational Energy Distributions of O2(X3Σg−, v = 6−13) Generated in the Photolysis of O3 at 266 nm

Shinji Watanabe et al — Tue, 17 Nov 2009 20:15:45 GMT

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Nonlinear Optical Switching Properties in the Furylfulgide Aberchrome 540−Dihydrobenzofuran Derivative Pair of Photochromic Materials

Prasenjit Seal et al — Tue, 17 Nov 2009 20:13:03 GMT

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One- and Two-Photon Spectra of Platinum Acetylide Chromophores: A TDDFT Study

Kiet A. Nguyen et al — Tue, 17 Nov 2009 20:12:38 GMT

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High-Field Solid-State 67Zn NMR Spectroscopy of Several Zinc−Amino Acid Complexes

Kamal H. Mroué et al — Tue, 17 Nov 2009 20:09:10 GMT

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Halogen Bonding: A Study based on the Electronic Charge Density

Nancy J. Martinez Amezaga et al — Tue, 17 Nov 2009 13:52:11 GMT

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Calculated Molecular Properties of Triangular Tribenzo and Perfluoro-Tribenzo Trimercuronin Macrocycles

Alvaro Muñoz-Castro et al — Mon, 16 Nov 2009 19:48:10 GMT

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Homolytic Reactive Mass Spectrometry of Fullerenes: Interaction of C60 and C70 with Organo- and Organoelement Mercurials in the Electron Impact Ion Source of a Mass Spectrometer; EPR, CIDEP, and MS Studies of Several Analogous Reactions of C60 Performed in Solution

Yury I. Lyakhovetsky et al — Mon, 16 Nov 2009 18:22:22 GMT

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Observation of the Ã−X̃ Electronic Transitions of Cyclopentyl and Cyclohexyl Peroxy Radicals via Cavity Ringdown Spectroscopy

Phillip S. Thomas et al — Mon, 16 Nov 2009 18:22:21 GMT

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Potential Energy Surface for the H2O−H2 System†

P. R. P. Barreto et al — Mon, 16 Nov 2009 18:22:20 GMT

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Thermal Decomposition of HN3

Vadim D. Knyazev et al — Mon, 16 Nov 2009 18:22:19 GMT

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Raman Peak Frequencies of Fluoromethane Molecules Measured in Clathrate Hydrate Crystals: Experimental Investigations and Density Functional Theory Calculations

Tsutomu Uchida et al — Mon, 16 Nov 2009 16:12:34 GMT

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Dihalide and Pseudohalide Radical Anions as Oxidizing Agents in Nonaqueous Solvents

R. Michalski et al — Mon, 16 Nov 2009 15:54:05 GMT

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Scattering of Hyperthermal Nitrogen Atoms from the Ag(111) Surface†

Hirokazu Ueta et al — Mon, 16 Nov 2009 15:51:48 GMT

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Erratum: Accurate Double Many-Body Expansion Potential Energy Surface for the Lowest Singlet State of Methylene

S. Joseph et al — Fri, 13 Nov 2009 12:16:29 GMT

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Effect of Solvent Hydrogen Bonding on Excited-State Properties of Luminol: A Combined Fluorescence and DFT Study

N. Shaemningwar Moyon et al — Thu, 12 Nov 2009 19:51:03 GMT

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On the Electronic Structure of Cocaine and its Metabolites

David A. Rincón et al — Thu, 12 Nov 2009 19:48:33 GMT

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Symmetry and Broken-Symmetry in Molecular Orbital Descriptions of Unstable Molecules. 3. The Nature of Chemical Bonds of Spin Frustrated Systems†

T. Kawakami et al — Thu, 12 Nov 2009 19:47:18 GMT

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A New Rainbow: Angular Scattering of the F + H2(vi = 0, ji = 0) → FH(vf = 3, jf = 3) + H Reaction†

Chengkui Xiahou et al — Thu, 12 Nov 2009 19:46:57 GMT

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Putative Global Minimum Structures of Morse Clusters as a Function of the Range of the Potential: 161 ≤ N ≤ 240

Yan Feng et al — Thu, 12 Nov 2009 19:46:26 GMT

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OH Radical Gas Phase Reactions with Aliphatic Ethers: A Variational Transition State Theory Study

Claudia Zavala-Oseguera et al — Thu, 12 Nov 2009 19:40:44 GMT

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Kinetic Model of the H2O2−SCN−−OH−−Cu2+ Oscillator and Its Application to the Interpretation of the Potentiometric Responses of Various Inert Electrodes Monitoring the Reaction Course

Albin Wiśniewski et al — Wed, 11 Nov 2009 18:31:23 GMT

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Chemical Composition of Gas- and Aerosol-Phase Products from the Photooxidation of Naphthalene

K. E. Kautzman et al — Wed, 11 Nov 2009 18:31:22 GMT

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Nonadiabatic Dynamics of Ã-State Photodissociation of Ammonia: A Four-Dimensional Wave Packet Study†

Wenzhen Lai et al — Wed, 11 Nov 2009 18:26:46 GMT

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Structure and Decomposition Energies of High-Energy Open-Chain Carbon−Nitrogen Compounds NxC2

Jessica Thomas et al — Wed, 11 Nov 2009 18:17:50 GMT

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Structural Relaxation around Cr3+ in YAlO3−YCrO3 Perovskites from Electron Absorption Spectra

Giuseppe Cruciani et al — Wed, 11 Nov 2009 15:44:06 GMT

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Alternative Kullback−Leibler Information Entropy for Enantiomers

Sara Janssens et al — Wed, 11 Nov 2009 13:29:34 GMT

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Free-Radical Chemistry of Disinfection Byproducts. 3. Degradation Mechanisms of Chloronitromethane, Bromonitromethane, and Dichloronitromethane

Bruce J. Mincher et al — Wed, 11 Nov 2009 13:28:56 GMT

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Heats of Formation of t-Butyl Peroxy Radical and t-Butyl Diazyl Ion: RRKM vs SSACM Rate Theories in Systems with Kinetic and Competitive Shifts

Nicholas S. Shuman et al — Wed, 11 Nov 2009 13:28:21 GMT

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A Spectroscopic and Computational Investigation of the Conformational Structural Changes Induced by Hydrogen Bonding Networks in the Glycidol−Water Complex

A. R. Conrad et al — Wed, 11 Nov 2009 13:27:47 GMT

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Revisiting the Kinetics and Mechanism of the Tetrathionate−Hypochlorous Acid Reaction in Nearly Neutral Medium†

Dénes Varga et al — Tue, 10 Nov 2009 19:21:19 GMT

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Gas-Phase Reactivity of Protonated 2-, 3-, and 4-Dehydropyridine Radicals Toward Organic Reagents

Anthony Adeuya et al — Tue, 10 Nov 2009 18:41:13 GMT

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Theoretical Investigation of Mechanisms for the Gas-Phase Unimolecular Decomposition of DMMP

Li Yang et al — Tue, 10 Nov 2009 18:33:55 GMT

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Collective Coordinate Description of Anisotropically Trapped Degenerate Fermi Gases†

Seth T. Rittenhouse et al — Tue, 10 Nov 2009 12:42:01 GMT

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Synthesis and Characterization of NaBD3H, A Potential Structural Probe for Hydrogen Storage Materials

H. Hagemann et al — Tue, 10 Nov 2009 12:41:27 GMT

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Soot Structure and Reactivity Analysis by Raman Microspectroscopy, Temperature-Programmed Oxidation, and High-Resolution Transmission Electron Microscopy

Markus Knauer et al — Mon, 09 Nov 2009 20:10:13 GMT

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Reaction Mechanisms of a Photo-Induced [1,3] Sigmatropic Rearrangement via a Nonadiabatic Pathway

Weiqiang Wu et al — Mon, 09 Nov 2009 18:28:02 GMT

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Selective Vibrational Pumping of Molecular Hydrogen via Gas Phase Atomic Recombination†

Fabrizio Esposito et al — Mon, 09 Nov 2009 18:26:41 GMT

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Quantum Tetrahedra†

Mauro Carfora et al — Mon, 09 Nov 2009 18:24:48 GMT

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Free Radical Scavenging Properties of Guaiacol Oligomers: A Combined Experimental and Quantum Study of the Guaiacyl-Moiety Role

E. Anouar et al — Mon, 09 Nov 2009 14:30:32 GMT

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Tetrahedral Ordering in Water: Raman Profiles and Their Temperature Dependence†

M. Paolantoni et al — Fri, 06 Nov 2009 16:40:41 GMT

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UV Absorption Spectrum of the ClO Dimer (Cl2O2) between 200 and 420 nm

Dimitrios K. Papanastasiou et al — Fri, 06 Nov 2009 15:24:59 GMT

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Theoretical Study on the Photochemical Behavior of 4-Dimethylamino-4′-cyanodiphenylacetylene

Yoshiaki Amatatsu — Fri, 06 Nov 2009 15:23:50 GMT

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Molecular Symmetry Properties of Conical Intersections and Nonadiabatic Coupling Terms: Theory and Quantum Chemical Demonstration for Cyclopenta-2,4-dienimine (C5H4NH)†

S. Al-Jabour et al — Fri, 06 Nov 2009 13:55:07 GMT

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Quantum Dynamics at the State-to-State Level of the C + OH Reaction on the First Excited Potential Energy Surface†

M. Jorfi et al — Thu, 05 Nov 2009 19:14:52 GMT

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Covalent vs Electrostatic Interactions in Rare Earth Systems: A Comparative Study of U(III), U(IV), and U(V) and Nd(III) Bonding Properties by DFT and CAS-PT2 Approaches†

Valentina Vetere et al — Thu, 05 Nov 2009 18:32:22 GMT

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Energy Barriers of Vinylidene Carbene Reactions from the Anti-Hermitian Contracted Schrödinger Equation

Loren Greenman et al — Thu, 05 Nov 2009 18:32:22 GMT

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Water Dimer Radical Cation: Structures, Vibrational Frequencies, and Energetics

Qianyi Cheng et al — Thu, 05 Nov 2009 18:22:20 GMT

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Scattering of Slow Metastable Argon Atoms by Dielectric Nanospheres†

J. Baudon et al — Wed, 04 Nov 2009 19:27:24 GMT

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First-Principles Thermochemistry for the Combustion of a TiCl4 and AlCl3 Mixture

Raphael Shirley et al — Wed, 04 Nov 2009 19:26:47 GMT

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A Computational Investigation of the Multiple Channels of the NF2 + F Reaction†

Simone S. Ramalho et al — Wed, 04 Nov 2009 19:14:35 GMT

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Ab initio Study of HZnF†

S. Hayashi et al — Wed, 04 Nov 2009 19:13:48 GMT

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Typicality in Ensembles of Quantum States: Monte Carlo Sampling versus Analytical Approximations†

Barbara Fresch et al — Wed, 04 Nov 2009 19:12:05 GMT

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Ab Initio Multiple Spawning Dynamics Using Multi-State Second-Order Perturbation Theory

Hongli Tao et al — Wed, 04 Nov 2009 19:11:13 GMT

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Modeling of Molecular Charge Distribution on the Basis of Experimental Infrared Intensities and First-Principles Calculations: The Case of CH Bonds

Alberto Milani et al — Wed, 04 Nov 2009 19:08:11 GMT

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Investigation of the Radical Product Channel of the CH3OCH2O2 + HO2 Reaction in the Gas Phase

M. E. Jenkin et al — Wed, 04 Nov 2009 18:36:07 GMT

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Adsorption of Alkenes on Acidic Zeolites. Theoretical Study Based on the Electron Charge Density

M. Fernanda Zalazar et al — Wed, 04 Nov 2009 15:53:43 GMT

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Ice Nucleation onto Arizona Test Dust at Cirrus Temperatures: Effect of Temperature and Aerosol Size on Onset Relative Humidity

Z. A. Kanji et al — Wed, 04 Nov 2009 15:46:38 GMT

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Computational Studies on Metathetical and Redox Processes of HOCl in the Gas Phase: (II) Reactions with ClOx (x = 1−4)

Z. F. Xu et al — Tue, 03 Nov 2009 18:27:20 GMT

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Ab Initio and Dynamics Study of the O(3P) + NH3 and O(3P) + N2H4 Reactions at Hyperthermal Collision Energies

Diego Troya et al — Tue, 03 Nov 2009 13:27:19 GMT

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Encapsulation of Small Gas Molecules by Cryptophane-111 in Organic Solution. 1. Size- and Shape-Selective Complexation of Simple Hydrocarbons

Kathleen E. Chaffee et al — Mon, 02 Nov 2009 19:06:27 GMT

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Utilization of High Specific Surface Area CuO−CeO2 Catalysts for High Temperature Processes of Hydrogen Production: Steam Re-forming of Ethanol and Methane Dry Re-forming†

Petar Djinović et al — Mon, 02 Nov 2009 15:13:36 GMT

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{2 + 2} Cycloaddition of Alkyne with Titanium−Imido Complex: Theoretical Study of Determining Factor of Reactivity and Regioselectivity

Noriaki Ochi et al — Mon, 02 Nov 2009 15:12:59 GMT

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Eigen Energies and the Statistical Distributions of the Rovibrational Levels of the Bosonic van der Waals Argon Trimer†

Anton Gagin et al — Mon, 02 Nov 2009 14:29:06 GMT

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Electronic Spectroscopy of the 6p ← 6s Transition in Au−Ne: Trends in the Au−RG Series†

Richard J. Plowright et al — Mon, 02 Nov 2009 14:27:25 GMT

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Insights into Photoinduced Electron Transfer between [Ru(bpy)3]2+ and [S2O8]2− in Water: Computational and Experimental Studies

Alexey L. Kaledin et al — Mon, 02 Nov 2009 13:25:39 GMT

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Theoretical Investigation of Thermal Decomposition of Peroxidized Coelenterazines with and without External Perturbations†

Hiroshi Isobe et al — Fri, 30 Oct 2009 18:18:14 GMT

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Temperature Effects on the Dissociative Electron Attachment to Dichlorobenzene Isomers†

M. Mahmoodi-Darian et al — Fri, 30 Oct 2009 16:10:52 GMT

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Infrared Spectroscopic Study of the Effect of Electrostatic Interaction on the Molecular Arrangement in the Hydration Shell around Li+ in a Nafion Membrane

Reikichi Iwamoto et al — Fri, 30 Oct 2009 16:10:47 GMT

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High Field 33S Solid State NMR and First-Principles Calculations in Potassium Sulfates

Igor Moudrakovski et al — Fri, 30 Oct 2009 16:10:47 GMT

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Products and Mechanism of the Reaction of Chlorine Atoms with 3-Pentanone in 700−950 Torr of N2/O2 Diluent at 297−515 K

E. W. Kaiser et al — Fri, 30 Oct 2009 16:03:32 GMT

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Solvation of Dichlorocarbene: Complexation with Aryl Ethers

Robert A. Moss et al — Fri, 30 Oct 2009 16:01:09 GMT

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Vibronic Structure of the 3s and 3p Rydberg States of the Allyl Radical†

Michael Gasser et al — Fri, 30 Oct 2009 16:01:06 GMT

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Methanol Synthesis from H2 and CO2 on a Mo6S8 Cluster: A Density Functional Study†

Ping Liu et al — Fri, 30 Oct 2009 16:00:35 GMT

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Rate-Limiting Step in the Low-Energy Unimolecular Decomposition Reaction of Ni+•Acetone into Ni+CO + Ethane

S. Jason Dee et al — Fri, 30 Oct 2009 15:57:36 GMT

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Detecting the Same Individual Protein and Its Photoproducts via Fluorescence and Surface-Enhanced Raman Spectroscopic Imaging

Frank Schleifenbaum et al — Fri, 30 Oct 2009 14:34:04 GMT

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Energetics and Dynamics of the Reactions of O(3P) with Dimethyl Methylphosphonate and Sarin

Patrick F. Conforti et al — Fri, 30 Oct 2009 14:33:15 GMT

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Structural, Electronic, and Magnetic Properties of Gold Cluster Anions Doped with Zinc: AunZn− (2 ≤ n ≤ 10)

Huai-Qian Wang et al — Thu, 29 Oct 2009 20:07:24 GMT

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Experimental and Theoretical Investigation of the Pyrrole/Al(100) Interface†

Alessandro Ruocco et al — Thu, 29 Oct 2009 19:31:51 GMT

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Conical Intersection Is Responsible for the Fluorescence Disappearance below 365 nm in Cyclopropanone

Ganglong Cui et al — Thu, 29 Oct 2009 16:26:20 GMT

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[N3MN5]q: A Type of Low-Lying Sandwich-like Isomer on [N8M]q Hypersurface with (M, q) = (Ni, 0), (Co, −1), and (Fe, −2)

Lin Jin et al — Thu, 29 Oct 2009 16:26:07 GMT

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Supersymmetric Quantum Mechanics, Excited State Energies and Wave Functions, and the Rayleigh−Ritz Variational Principle: A Proof of Principle Study†

Donald J. Kouri et al — Thu, 29 Oct 2009 11:38:46 GMT

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Kinetics of Methane-Ethane Gas Replacement in Clathrate-Hydrates Studied by Time-Resolved Neutron Diffraction and Raman Spectroscopy

M. Mangir Murshed et al — Wed, 28 Oct 2009 20:15:18 GMT

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A Semiempirical Capture Model for Fast Neutral Reactions at Low Temperature

Alexandre Faure et al — Wed, 28 Oct 2009 19:05:43 GMT

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A Density Functional Theory Study of the Magnetic Exchange Coupling in Dinuclear Manganese(II) Inverse Crown Structures

Ederley Vélez et al — Wed, 28 Oct 2009 18:51:34 GMT

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Predictions of the Fluorine NMR Chemical Shifts of Perfluorinated Carboxylic Acids, CnF2n+1COOH (n = 6−8)

Zizhong Liu et al — Wed, 28 Oct 2009 18:50:55 GMT

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Low Temperature Infrared Spectroscopy Study of Pyrazinamide: From the Isolated Monomer to the Stable Low Temperature Crystalline Phase

Ana Borba et al — Wed, 28 Oct 2009 11:06:28 GMT

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Interfacial Reactivity of “on Water” Reactions in the Presence of Alcoholic Cosolvents

Shraeddha Tiwari et al — Wed, 28 Oct 2009 11:06:08 GMT

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The Role of Torsion/Torsion Coupling in the Vibrational Spectrum of Cis−Cis HOONO†

Anne B. McCoy et al — Wed, 28 Oct 2009 11:05:54 GMT

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CH4 Activation by W Atom in the Gas Phase: A Case of Two-State Reactivity Process

YongCheng Wang et al — Wed, 28 Oct 2009 11:05:34 GMT

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Geometry Dependence of the Ring-Opening E2 Reaction in Lactones†

Xin Chen et al — Tue, 27 Oct 2009 15:12:49 GMT

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Temperature Dependence of Two Key Interstellar Reactions of H3+: O(3P) + H3+ and CO + H3+

Stephen J. Klippenstein et al — Mon, 26 Oct 2009 20:28:59 GMT

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Theoretical Study of YnO2 and YnO2− (n = 1−8) Clusters

Z. Yang et al — Mon, 26 Oct 2009 20:21:15 GMT

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Erratum: Imaging the State-Specific Vibrational Predissociation of the Ammonia-Water Hydrogen-Bonded Dimer

Andrew K. Mollner et al — Mon, 26 Oct 2009 20:12:02 GMT

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Theoretical Study on Rotation of Pyrrole Rings in Porphyrin and N-Confused Porphyrin

Motoki Toganoh et al — Mon, 26 Oct 2009 18:33:09 GMT

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Two-Photon Three-Dimensional Optical Storage Memory

A. S. Dvornikov et al — Mon, 26 Oct 2009 17:52:44 GMT

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Laser Control of Vibrational Transfer Based on Exceptional Points†

O. Atabek et al — Mon, 26 Oct 2009 10:57:58 GMT

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Calculation of MP2 and Coupled-Cluster Molecular Properties Using the q-Integral Method†

H. C. B. de Oliveira et al — Mon, 26 Oct 2009 10:57:46 GMT

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Surface and Catalytic Elucidation of Rh/γ-Al2O3 Catalysts during NO Reduction by C3H8 in the Presence of Excess O2, H2O, and SO2†

G. Pekridis et al — Fri, 23 Oct 2009 16:23:40 GMT

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Molecular Dynamics Investigation of the Bimolecular Reaction BeH + H2 → BeH2 + H on an ab Initio Potential-Energy Surface Obtained Using Neural Network Methods with Both Potential and Gradient Accuracy Determination

Hung M. Le et al — Fri, 23 Oct 2009 15:52:10 GMT

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Spectroscopic and Theoretical Study of the “Azo”-Dye E124 in Condensate Phase: Evidence of a Dominant Hydrazo Form

Mariana R. Almeida et al — Fri, 23 Oct 2009 15:43:54 GMT

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Chlorine-Catalyzed Ozone Destruction: Cl Atom Production from ClOOCl Photolysis

David M. Wilmouth et al — Fri, 23 Oct 2009 15:43:25 GMT

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Evaporation and Discharge Dynamics of Highly Charged Multicomponent Droplets Generated by Electrospray Ionization†

Ronald L. Grimm et al — Thu, 22 Oct 2009 17:04:13 GMT

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Gas-Phase Reactions of Atomic Lanthanide Cations with Ammonia: Room-Temperature Kinetics and Periodicity in Reactivity

Gregory K. Koyanagi et al — Thu, 22 Oct 2009 17:01:38 GMT

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Free Electron Transfer with Bifunctional Donors: p-Aminotritylsilanes

Nikolaos Karakostas et al — Thu, 22 Oct 2009 14:07:13 GMT

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Experimental and Theoretical Analysis of the Kinetics of the Reaction of Atomic Bromine with 1,4-Dioxane

Binod Raj Giri et al — Thu, 22 Oct 2009 14:06:21 GMT

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Oxygen Adsorption on β-Cristobalite Polymorph: Ab Initio Modeling and Semiclassical Time-Dependent Dynamics†

M. Rutigliano et al — Wed, 21 Oct 2009 14:31:39 GMT

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Bonding Elucidation of the Three Common Acids H2SO4, HNO3, and HClO4

Apostolos Kalemos et al — Wed, 21 Oct 2009 14:31:35 GMT

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Bohmian Total Potential View to Quantum Effects III. Tunnelling in Phase Space†

María F. González et al — Tue, 20 Oct 2009 18:47:08 GMT

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Quantum Chemical Study on UV−vis Spectra of Microhydrated Iodine Dimer Radical Anion

A. K. Pathak et al — Tue, 20 Oct 2009 17:33:37 GMT

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Effect of the Electron−Phonon Interaction on the Luminescence Properties of Iron Ions in YAG Crystal

Pier Carlo Ricci et al — Tue, 20 Oct 2009 17:14:15 GMT

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Theoretical Studies on the Structures and the Aromaticity for Condensed Cyclobutadienoids Series: The Combination of Kekulé Structures

Shogo Sakai et al — Tue, 20 Oct 2009 17:12:37 GMT

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Dissociative Photoionization Study of Neopentane: A Path to an Accurate Heat of Formation of the t-Butyl Ion, t-Butyl Iodide, and t-Butyl Hydroperoxide

William R. Stevens et al — Mon, 19 Oct 2009 17:56:24 GMT

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A Computational Study of the Effects of Different Solvents on the Characteristics of the Intramolecular Hydrogen Bond in Acylphloroglucinols†

Liliana Mammino et al — Mon, 19 Oct 2009 17:28:42 GMT

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Hydrated Structure of Ag(I) Ion from Symmetry-Dependent, K- and L-Edge XAFS Multiple Scattering and Molecular Dynamics Simulations

John L. Fulton et al — Mon, 19 Oct 2009 17:27:47 GMT

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Vibrational−Rotational Energy Distributions in the Reaction O− + D2 → OD + D−†

Yue Li et al — Fri, 16 Oct 2009 19:19:16 GMT

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Approaching Sustainable H2 Production: Sorption Enhanced Steam Reforming of Ethanol†

Li He et al — Thu, 15 Oct 2009 17:58:19 GMT

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Infrared Spectrum and Stability of the H2O−HO Complex: Experiment and Theory†

Pesia Soloveichik et al — Thu, 15 Oct 2009 11:59:25 GMT

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Determination of the Structure of Cyclopentene Oxide and the Argon−Cyclopentene Oxide van der Waals Complex†

Andrea J. Minei et al — Thu, 15 Oct 2009 11:57:41 GMT

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Antioxidant Properties of Pterocarpans through Their Copper(II) Coordination Ability. A DFT Study in Vacuo and in Aqueous Solution†

Giuliano Alagona et al — Thu, 15 Oct 2009 11:57:00 GMT

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Ionic Pathways following UV Photoexcitation of the (HI)2 van der Waals Dimer†

Konstantin V. Vidma et al — Wed, 14 Oct 2009 19:25:55 GMT

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Photoelectron Spectroscopy and Thermochemistry of the Peroxyformate Anion

Stephanie M. Villano et al — Wed, 14 Oct 2009 18:04:29 GMT

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New Insights on the Photodissociation of N-Methylpyrrole: The Role of Stereoelectronic Effects†

Giovanni Piani et al — Wed, 14 Oct 2009 18:03:03 GMT

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Application of Green Chemistry Techniques to Prepare Electrocatalysts for Direct Methanol Fuel Cells†

Kenichi Shimizu et al — Wed, 14 Oct 2009 18:03:46 GMT

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Dissociation Rate Constant of the Hydrogen Fluoride Dimer by the ab Initio Anharmonic RRKM Theory†

L. Yao et al — Wed, 14 Oct 2009 18:02:13 GMT

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Mechanistic Aspects of the Ethanol Steam Reforming Reaction for Hydrogen Production on Pt, Ni, and PtNi Catalysts Supported on γ-Al2O3†

Maria Cruz Sanchez-Sanchez et al — Tue, 13 Oct 2009 20:16:02 GMT

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Chemical Kinetic Study of the Oxidation of a Biodiesel−Bioethanol Surrogate Fuel: Methyl Octanoate−Ethanol Mixtures†

C. Togbé et al — Tue, 13 Oct 2009 18:58:28 GMT

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Combined Experimental and Theoretical Study on Hydrogen-Bonded Complexes between Cyclic Ketones, Lactones, and Lactams with 3,4-Dinitrophenol†

M. Esseffar et al — Tue, 13 Oct 2009 17:24:51 GMT

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3nj Morphogenesis and Semiclassical Disentangling†

Roger W. Anderson et al — Tue, 13 Oct 2009 12:24:32 GMT

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Mixed Valence Character of Anionic Linear Beryllium Chains: A CAS-SCF and MR-CI Study†

Mariachiara Pastore et al — Mon, 12 Oct 2009 17:11:12 GMT

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Preparation of Multiwalled Carbon Nanotube-Supported Nickel Catalysts Using Incipient Wetness Method†

Pooya Azadi et al — Mon, 12 Oct 2009 16:57:53 GMT

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Vibronic Model for the Quantum Dynamical Study of the Competition between Bright and Charge-Transfer Excited States in Single-Strand Polynucleotides: The Adenine Dimer Case†

Roberto Improta et al — Mon, 12 Oct 2009 16:57:14 GMT

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Changing the Oxygen Mobility in Co/Ceria Catalysts by Ca Incorporation: Implications for Ethanol Steam Reforming†

Hua Song et al — Fri, 09 Oct 2009 18:32:54 GMT

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Potential of Nano-ZnS as Electrocatalyst†

Michael Bredol et al — Fri, 09 Oct 2009 18:32:53 GMT

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Model Analysis of Rotationally Inelastic Ar + H2O Scattering in an Electric Field†

Mikhail Lemeshko et al — Fri, 09 Oct 2009 17:55:27 GMT

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Side-Chain Effects on the Electronic Relaxation of Radicals followed by Time-Resolved Pump−Probe Spectroscopy: 2,3-Dimethylbut-2-yl vs tert-Butyl†

Bastian Noller et al — Fri, 09 Oct 2009 14:03:51 GMT

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Uniform Semiclassical Approximation for the Wigner 6j-Symbol in Terms of Rotation Matrices†

Robert G. Littlejohn et al — Fri, 09 Oct 2009 13:58:55 GMT

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Combining Homogeneous Catalysis with Heterogeneous Separation using Tunable Solvent Systems†

Vittoria M. Blasucci et al — Fri, 09 Oct 2009 13:10:51 GMT

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Quantitative Characteristics of Qualitative Localized Bonding Patterns†

Dmitry Yu. Zubarev et al — Fri, 09 Oct 2009 12:29:40 GMT

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Experimental and Theoretical Investigation of the Aromatic−Aromatic Interaction in Isolated Capped Dipeptides†

Eric Gloaguen et al — Fri, 09 Oct 2009 13:10:34 GMT

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Theoretical Modeling of Laser Ablation of Quaternary Bronze Alloys: Case Studies Comparing Femtosecond and Nanosecond LIBS Experimental Data†

Lucilla Fornarini et al — Fri, 09 Oct 2009 12:31:25 GMT

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Further Evidence for Resonant Photoelectron−Solvent Scattering in Nitrous Oxide Cluster Anions†

Emily R. Grumbling et al — Fri, 09 Oct 2009 12:26:41 GMT

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Photoionization of Three Isomers of the C9H7 Radical†

Patrick Hemberger et al — Thu, 08 Oct 2009 17:28:26 GMT

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Kinetics of Oxygen Adsorption and Initial Oxidation on Cu(110) by Hyperthermal Oxygen Molecular Beams†

Kousuke Moritani et al — Wed, 07 Oct 2009 18:21:08 GMT

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Dynamics of Formation of Products D2CN+, DCN+, and CD3+ in the Reaction of N+ with CD4: A Crossed-Beam and Theoretical Study†

Jan Žabka et al — Wed, 07 Oct 2009 11:43:19 GMT

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Dynamics of the O + CN Reaction and N + CO Scattering on Two Coupled Surfaces†

Erik Abrahamsson et al — Wed, 07 Oct 2009 11:41:36 GMT

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The Enhanced Dissolution of β-Cyclodextrin in Some Hydrophilic Ionic Liquids†

Yong Zheng et al — Wed, 07 Oct 2009 11:39:56 GMT

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Can Coulomb Sturmians Be Used as a Basis for N-Electron Molecular Calculations?

John Avery et al — Tue, 06 Oct 2009 18:48:35 GMT

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Single-Parameter Quantification of the Sensitivity of a Molecular Collision to Molecular Polarization†

Marcelo P. de Miranda et al — Tue, 06 Oct 2009 12:21:57 GMT

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Theoretical and Experimental Study of Valence-Shell Ionization Spectra of Guanine†

Irina L. Zaytseva et al — Fri, 02 Oct 2009 12:27:18 GMT

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Extrapolation to the Complete Basis Set Limit of Structural Parameters: Comparison of Different Approaches†

Cristina Puzzarini — Fri, 02 Oct 2009 12:26:31 GMT

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Influence of Internal Rotation on Exothermic Reactions between Neutral Molecules at Low Temperatures†

Ronald McCarroll — Wed, 30 Sep 2009 18:22:49 GMT

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In Silico Characterization of a Fourfold Magnesium Organometallic Compound in PTCDA Thin Films†

Costantino Zazza et al — Tue, 29 Sep 2009 20:00:21 GMT

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A Low Temperature Study of the Reactions of Atomic Chlorine with Simple Alkanes†

Kevin M. Hickson et al — Wed, 30 Sep 2009 12:14:39 GMT

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Application of the Diffusion Monte Carlo Method to the Binding of Excess Electrons to Water Clusters†

J. Xu et al — Tue, 29 Sep 2009 19:40:32 GMT

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Theory of Hyperspherical Sturmians for Three-Body Reactions†

G. Gasaneo et al — Tue, 29 Sep 2009 17:47:57 GMT

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CO-Free Hydrogen Production for Fuel Cell Applications over Au/CeO2 Catalysts: FTIR Insight into the Role of Dopant†

Tatyana Tabakova et al — Tue, 29 Sep 2009 16:53:14 GMT

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TS-1 from First Principles†

Aldo Gamba et al — Mon, 28 Sep 2009 18:11:46 GMT

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355 nm Multiphoton Dissociation and Ionization of 2, 5-Dihydroxyacetophenone†

Yuri A. Dyakov et al — Mon, 28 Sep 2009 11:29:23 GMT

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Influences of Precipitate Rinsing Solvents on Ni Catalyst for Methane Decomposition to COx-free Hydrogen†

W Zhang et al — Wed, 23 Sep 2009 16:31:38 GMT

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Solvation Dynamics and Adsorption on Ag Hydrosols of Oxazole: A Raman and Computational Study†

Marco Pagliai et al — Mon, 21 Sep 2009 14:31:24 GMT

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Collisional Quenching of Excited Electronic Species and the Parmenter et al. Correlation†

Chieu Nguyen Xuan — Mon, 21 Sep 2009 11:25:55 GMT

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Simulations of ICl−(CO2)n Photodissociation: Effects of Structure, Excited State Charge Flow, and Solvent Dynamics†

James R. Faeder et al — Fri, 18 Sep 2009 19:10:14 GMT

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Vibrationally Resolved Photoelectron Spectroscopy of Di-Gold Carbonyl Clusters Au2(CO)n− (n = 1−3): Experiment and Theory†

Yi-Lei Wang et al — Fri, 18 Sep 2009 19:10:13 GMT

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Quantum Stereodynamics for the Two Product Channels of the F + HD Reaction from the Complete Scattering Matrix in the Stereodirected Representation†

D. Skouteris et al — Fri, 18 Sep 2009 11:54:49 GMT

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Low-Temperature Hydrogen Production by Highly Efficient Catalytic System Assisted by an Electric Field†

Yasushi Sekine et al — Fri, 18 Sep 2009 11:54:16 GMT

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Quartz Crystal Microbalance Studies of Al2O3 Atomic Layer Deposition Using Trimethylaluminum and Water at 125 °C†

R. A. Wind et al — Wed, 16 Sep 2009 16:30:21 GMT

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Orthogonal Coordinates and Hyperquantization Algorithm. The NH3 and H3O+ Umbrella Inversion Levels†

M. Ragni et al — Wed, 16 Sep 2009 12:11:43 GMT

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Photodissociation Imaging of Diatomic Sulfur (S2)†

Pim W. J. M. Frederix et al — Tue, 15 Sep 2009 17:09:33 GMT

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NeCl2 and ArCl2: Transition from Direct Vibrational Predissociation to Intramolecular Vibrational Relaxation and Electronic Nonadiabatic Effects†

Craig R. Bieler et al — Tue, 15 Sep 2009 13:35:27 GMT

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Catalytic Coupling of CO2 with Epoxide Over Supported and Unsupported Amines†

K. M. Kerry Yu et al — Tue, 15 Sep 2009 17:09:03 GMT

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Revealing Excited State Interactions by Quantum-Chemical Modeling of Vibronic Activities: The R2PI Spectrum of Adenine†

Irene Conti et al — Tue, 15 Sep 2009 17:06:41 GMT

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On the Local Relaxation of Solid Neon upon Rydberg Excitation of a NO Impurity: The Role of the NO(A)−Ne Interaction Potential and Zero-Point Quantum Delocalization†

Pedro Pajón-Suárez et al — Tue, 15 Sep 2009 13:35:23 GMT

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NMR Chemical Shielding and Spin−Spin Coupling Constants of Liquid NH3: A Systematic Investigation using the Sequential QM/MM Method†

Rodrigo M. Gester et al — Fri, 11 Sep 2009 17:17:44 GMT

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Topological Control of Spin States in Disjoint Diradicals†

Matthew J. Lenington et al — Thu, 10 Sep 2009 18:10:09 GMT

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Reactivity of the NO Dimer: On the Role of the Triplet Electronic States†

S. Marouani et al — Thu, 10 Sep 2009 17:57:00 GMT

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Investigations of the Optical Spectroscopy of Atomic Sodium Isolated in Solid Argon and Krypton: Experiments and Simulations.†

Maryanne Ryan et al — Thu, 10 Sep 2009 12:47:05 GMT

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Vibronic Structure of the Formyloxyl Radical (HCO2) via Slow Photoelectron Velocity-Map Imaging Spectroscopy and Model Hamiltonian Calculations†

Etienne Garand et al — Tue, 08 Sep 2009 16:58:09 GMT

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Competition between Photoisomerization and Photocyclization of the Cis Isomers of n-Styrylnaphthalenes and -Phenanthrenes†

U. Mazzucato et al — Fri, 04 Sep 2009 12:14:04 GMT

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Ammonia−Hydrogen Bromide and Ammonia−Hydrogen Iodide Complexes: Anion Photoelectron and ab Initio Studies†

S. N. Eustis et al — Fri, 04 Sep 2009 12:11:54 GMT

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Analytical and Computational Studies of Intramolecular Electron Transfer Pertinent to Electron Transfer and Electron Capture Dissociation Mass Spectrometry†

Diane Neff et al — Fri, 04 Sep 2009 12:11:36 GMT

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Electronic Excitation of Cl− in Liquid Water and at the Surface of a Cluster: A Sequential Born−Oppenheimer Molecular Dynamics/Quantum Mechanics Approach†

Nuno Galamba et al — Thu, 03 Sep 2009 14:58:18 GMT

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Absorption and Emission of the Apigenin and Luteolin Flavonoids: A TDDFT Investigation†

Anna Amat et al — Tue, 01 Sep 2009 19:16:38 GMT

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Activation of Ethane C−H and C−C Bonds by Gas Phase Th+ and U+: A Theoretical Study†

E. Di Santo et al — Tue, 01 Sep 2009 16:22:48 GMT

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Role of Lattice Oxygen of Metal Oxides in the Dehydrogenation of Ethylbenzene under a Carbon Dioxide Atmosphere†

Kazuhiro Saito et al — Tue, 01 Sep 2009 11:57:07 GMT

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Two-Particle Coulomb Green Function Method with Projected Potential: Application to He Double Photoionization†

Luca Argenti et al — Mon, 31 Aug 2009 16:12:52 GMT

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Outer Valence Ionic States of Cr(CO)6 and (η5-C5H5)Co(CO)2 Observed by Two-Dimensional Penning Ionization Electron Spectroscopy†

Naoki Kishimoto et al — Mon, 31 Aug 2009 11:44:21 GMT

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Magnetic Interactions in Phenyl-Bridged Nitroxide Diradicals: Conformational Effects by Multireference and Broken Symmetry DFT Approaches†

Vincenzo Barone et al — Thu, 27 Aug 2009 19:06:27 GMT

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Dynamics of the Reactions of C(3PJ) Atoms with Ethylene, Allene, and Methylacetylene at Low Energy Revealed by Doppler−Fizeau Spectroscopy†

Christian Naulin et al — Thu, 27 Aug 2009 16:39:10 GMT

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Cold Collisions of OH(2Π) Molecules with He Atoms in External Fields†

Z. Pavlovic et al — Thu, 27 Aug 2009 16:33:28 GMT

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Ultraviolet Photodissociation Dynamics of 2-Methyl, 3-Furanthiol: Tuning π-Conjugation in Sulfur Substituted Heterocycles†

Thomas A. A. Oliver et al — Tue, 25 Aug 2009 14:04:20 GMT

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Study of the Photobehavior of a Newly Synthesized Chiroptical Molecule: (E)-(Rp,Rp)-1,2-Bis{4-methyl-[2]paracyclo[2](5,8)quinolinophan-2-yl}ethene†

Pier Luigi Gentili et al — Wed, 26 Aug 2009 13:57:51 GMT

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Thermodynamic Data for the Modeling of the Thermal Decomposition of Biodiesel. 1. Saturated and Monounsaturated FAMEs†

Antoine Osmont et al — Thu, 20 Aug 2009 19:55:24 GMT

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Molecular-Beam Scattering Experiments and Theoretical Calculations Probing Charge Transfer in Weakly Bound Complexes of Water†

L. F. Roncaratti et al — Tue, 25 Aug 2009 14:12:23 GMT

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Differential Cross Sections for Rotational Excitation of ND3 by Ne†

Jeffrey J. Kay et al — Thu, 20 Aug 2009 17:48:47 GMT

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Structure of the Calix[4]arene−(H2O) Cluster: The World’s Smallest Cup of Water†

Naoya Hontama et al — Thu, 20 Aug 2009 17:14:35 GMT

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Guided-Ion-Beam and ab Initio Study of the Li+, K+, and Rb+ Association Reactions with Gas-Phase Butanone and Cyclohexanone in Their Ground Electronic States†

J. M. Lucas et al — Wed, 19 Aug 2009 19:48:22 GMT

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Vibrational Symmetry Breaking of NO3− in Aqueous Solution: NO Asymmetric Stretch Frequency Distribution and Mean Splitting†

Sai G. Ramesh et al — Tue, 18 Aug 2009 17:21:25 GMT

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Calculations of the Relative Energies of the 2B1g and 2A2u States of Cyclobutanetetraone Radical Cation and Radical Anion Provide Further Evidence of a 3B2u Ground State for the Neutral Molecule: A Proposed Experimental Test of the Prediction of a Triplet Ground State for (CO)4†

Xin Zhou et al — Tue, 18 Aug 2009 17:01:07 GMT

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Theoretical and Experimental Study of Negative LiF Clusters Produced by Fast Ion Impact on a Polycrystalline 7LiF Target†

Francisco Alberto Fernandez-Lima et al — Mon, 17 Aug 2009 15:07:35 GMT

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Conformational Study of Taurine in the Gas Phase†

Vanessa Cortijo et al — Fri, 14 Aug 2009 19:48:59 GMT

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Photophysical Properties of 1,3,5-Tris(2-naphthyl)benzene and Related Less-Arylated Compounds: Experimental and Theoretical Investigations†

Gianfranco Bocchinfuso et al — Fri, 14 Aug 2009 19:49:57 GMT

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Inelastic Scattering of the NCO(X2Π) Radical with the He Atom on an Ab Initio Potential Energy Surface†

J. Kłos et al — Fri, 14 Aug 2009 19:03:27 GMT

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Accurate Double Many-Body Expansion Potential Energy Surface for N3(4A′′) from Correlation Scaled ab Initio Energies with Extrapolation to the Complete Basis Set Limit†

B. R. L. Galvão et al — Fri, 14 Aug 2009 18:55:23 GMT

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Rapid Quantitative Analytical Tool for Characterizing the Preparation of Biodiesel†

Máté Nagy et al — Thu, 13 Aug 2009 13:57:48 GMT

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Structural Evolution of Triniobium Carbide Clusters: Evidence of Large Cn Chains (n = 3−4) in Nb3Cn− (n = 5−10) Clusters†

Peneé A. Clayborne et al — Wed, 12 Aug 2009 16:57:01 GMT

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Inelastic Scattering of He Atoms and NO(X2Π) Molecules: The Role of Parity on the Differential Cross Section†

F. J. Aoiz et al — Wed, 12 Aug 2009 16:55:52 GMT

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Self-Assembled Monolayers Based on Pd-Containing Organometallic Thiols: Preparation and Structural Characterization†

Rosa Vitaliano et al — Wed, 12 Aug 2009 13:51:48 GMT

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Theoretical Study of CH4−CH4, CHF3−CH4, CH4−H2O, and CHF3−H2O Dimers†

João B. L. Martins et al — Tue, 11 Aug 2009 12:07:55 GMT

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Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H+ + D2 and Li + HF Examples†

A. Zanchet et al — Thu, 06 Aug 2009 12:08:58 GMT

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The OCS S L3MM Auger Spectrum and Angular Distributions Studied by Photoelectron−Auger Electron Coincidence Experiments†

P. Bolognesi et al — Thu, 06 Aug 2009 12:08:09 GMT

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Effects of Potassium on Ni−K/Al2O3 Catalysts in the Synthesis of Carbon Nanofibers by Catalytic Hydrogenation of CO2†

Ching S. Chen et al — Wed, 05 Aug 2009 18:09:08 GMT

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Effect of the Previous Composting on Volatiles Production during Biomass Pyrolysis†

Agustín G. Barneto et al — Fri, 31 Jul 2009 11:45:17 GMT

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Electron Transfer Collisions with Oriented Trifluoroacetic Acid (CF3CO2H)†

Philip R. Brooks — Thu, 30 Jul 2009 13:29:33 GMT

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Aqueous Solvation of Bihalide Anions†

Daniel D. Kemp et al — Tue, 28 Jul 2009 19:05:36 GMT

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Destruction of SO2 on Au and Cu Nanoparticles Dispersed on MgO(100) and CeO2(111)†

José A. Rodriguez et al — Mon, 27 Jul 2009 15:22:56 GMT

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Cation−π-Anion Interaction in Alkali Ion−Benzene−Halogen Ion Clusters†

Margarita Albertí et al — Wed, 22 Jul 2009 17:11:08 GMT

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Photophysical Properties of Quinolizinium Salts and Their Interactions with DNA in Aqueous Solution†

Arianna Barbafina et al — Wed, 22 Jul 2009 11:39:22 GMT

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Electronic and Vibrational Circular Dichroism Spectra of Chiral 4-X-[2.2]paracyclophanes with X Containing Fluorine Atoms†

Sergio Abbate et al — Tue, 21 Jul 2009 19:25:49 GMT

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Quantum Mechanical Wave Packet and Quasiclassical Trajectory Calculations for the Li + H2+ Reaction†

N. Bulut et al — Tue, 21 Jul 2009 19:14:51 GMT

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Double Photoionization of CO2 Molecules in the 34−50 eV Energy Range†

M. Alagia et al — Mon, 20 Jul 2009 16:59:20 GMT

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Thermochemistry of Alkyl Pyridinium Bromide Ionic Liquids: Calorimetric Measurements and Calculations†

Bo Tong et al — Fri, 17 Jul 2009 14:50:30 GMT

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Modeling CO and N2 Adsorption at Cr Surface Species of Phillips Catalyst by Hybrid Density Functionals: Effect of Hartree−Fock Exchange Percentage†

Alessandro Damin et al — Fri, 17 Jul 2009 14:50:24 GMT

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Survey of the Reactivity of O2(a 1Δg) with Negative Ions†

Nicole Eyet et al — Thu, 16 Jul 2009 12:00:11 GMT

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Model Study on Transesterification of Soybean Oil to Biodiesel with Methanol Using Solid Base Catalyst†

Xuejun Liu et al — Wed, 15 Jul 2009 16:46:33 GMT

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Interaction Potentials, Spectroscopy, and Transport Properties of the Br+−RG Systems (RG = He−Ar)†

Alexei A. Buchachenko et al — Wed, 15 Jul 2009 16:07:00 GMT

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Photoelectron Spectrum of Ammonia, a Test Case for the Calculation of Franck−Condon Factors in Molecules Undergoing Large Geometrical Displacements upon Photoionization†

Andrea Peluso et al — Tue, 14 Jul 2009 18:12:23 GMT

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Steric Effects in the Scattering of Oriented CH3Cl Molecular Beam from a Graphite Surface: Weak Interaction of Physisorption†

Tetsuya Fukuyama et al — Tue, 14 Jul 2009 13:08:08 GMT

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Hydrolysis of Tetrafluoroborate and Hexafluorophosphate Counter Ions in Imidazolium-Based Ionic Liquids†

Mara G. Freire et al — Tue, 14 Jul 2009 13:08:32 GMT

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Induced Orbital Paramagnetism and Paratropism in Closed-Shell Molecules†

Stefano Pelloni et al — Mon, 13 Jul 2009 17:57:13 GMT

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Vertical Ionization Energies of Adenine and 9-Methyl Adenine†

O. Dolgounitcheva et al — Mon, 13 Jul 2009 17:56:34 GMT

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Performance of PrBaCo2O5+δ as a Proton-Conducting Solid-Oxide Fuel Cell Cathode†

Ye Lin et al — Mon, 13 Jul 2009 13:09:47 GMT

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Atomic Alignment Effects for the Formation of Excimers RgX* (B, C) in the Reaction of Oriented Rg (3P2, MJ = 2) (Rg = Xe, Kr, Ar) + Halogen(X)-Containing Molecules

H. Ohoyama et al — Fri, 10 Jul 2009 20:23:49 GMT

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Atom−Bond Pairwise Additive Representation for Halide−Benzene Potential Energy Surfaces: an Ab Initio Validation Study#

Margarita Albertí et al — Thu, 09 Jul 2009 19:41:01 GMT

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Direct Imaging of Optical Cavity Modes in ZnO Rods Using Second Harmonic Generation Microscopy†

Brian P. Mehl et al — Thu, 09 Jul 2009 19:39:30 GMT

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Gas-Phase Enantioselectivity of Chiral N-Linked Peptidoresorc[4]arene Isomers toward Dipeptides†

Bruno Botta et al — Thu, 09 Jul 2009 12:45:18 GMT

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Spin-Polarized Density Functional Theory Study of Reactivity of Diatomic Molecule on Bimetallic System: The Case of O2 Dissociative Adsorption on Pt Monolayer on Fe(001)†

Mary Clare Sison Escano et al — Thu, 09 Jul 2009 12:44:13 GMT

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Phase Space Theory of Evaporation in Neon Clusters: The Role of Quantum Effects†

F. Calvo et al — Thu, 02 Jul 2009 17:18:25 GMT

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Interferences in the Transverse Profile of a Toluene Beam Induced by a Resonant RF Electric Field†

M. Morato et al — Wed, 01 Jul 2009 19:10:59 GMT

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Anharmonic Franck−Condon Simulation of the Absorption and Fluorescence Spectra for the Low-Lying S1 and S2 Excited States of Pyridine†

Huan Wang et al — Wed, 01 Jul 2009 19:09:08 GMT

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Design of Infrared Laser Pulses for the Vibrational De-excitation of Translationally Cold Li2 Molecules†

Qinghua Ren et al — Wed, 01 Jul 2009 18:18:36 GMT

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Relaxation of NH(a1Δ, v = 1) in Collisions with H(2S): An Experimental and Theoretical Study†

P. Defazio et al — Wed, 01 Jul 2009 14:35:00 GMT

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Study of KrO− and KrO via Slow Photoelectron Velocity-Map Imaging Spectroscopy and ab Initio Calculations†

Etienne Garand et al — Wed, 01 Jul 2009 17:37:45 GMT

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Phase Transitions in Metal Clusters and Cluster Catalysts†

R. S. Berry et al — Fri, 19 Jun 2009 19:19:54 GMT

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Effect of the Total Angular Momentum on the Dynamics of the H2 + H2 System†

Ernesto Garcia et al — Wed, 17 Jun 2009 15:15:45 GMT

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Optimized GGA Functional for Proton Transfer Reactions†

Vincent Tognetti et al — Thu, 11 Jun 2009 15:12:21 GMT

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The Dynamics of the O(1D) + HCl → OH + Cl Reaction at a 0.26 eV Collision Energy: A Comparison between Theory and Experiment†

P. Bargueño et al — Thu, 28 May 2009 18:35:13 GMT

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Quantum and Classical Fall of a Charged Particle onto a Stationary Dipolar Target†

E. I. Dashevskaya et al — Thu, 11 Jun 2009 14:49:16 GMT

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Mode Specificity in Reactions of Cl with CH2 Stretch-Excited CH2D2(υ1, υ6 = 1)†

Jens Riedel et al — Fri, 29 May 2009 13:07:07 GMT

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Mass-Analyzed Threshold Ionization (MATI) Spectroscopy of Atoms and Molecules Using VUV Synchrotron Radiation†

Oleg Kostko et al — Thu, 28 May 2009 18:00:33 GMT

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Quantum Dynamics of the Eley−Rideal Hydrogen Formation Reaction on Graphite at Typical Interstellar Cloud Conditions†

Simone Casolo et al — Thu, 11 Jun 2009 14:37:03 GMT

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Pure Rotational Spectrum and Model Calculations of Anisole−Ammonia†

Barbara M. Giuliano et al — Wed, 27 May 2009 17:51:10 GMT

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Role of Intramolecular and Intermolecular Hydrogen Bonding in Both Singlet and Triplet Excited States of Aminofluorenones on Internal Conversion, Intersystem Crossing, and Twisted Intramolecular Charge Transfer†

Guang-Jiu Zhao et al — Fri, 29 May 2009 16:26:05 GMT

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Hydrated Complexes of Atmospheric Interest: Rotational Spectrum of Diacetyl−Water†

Laura B. Favero et al — Tue, 26 May 2009 16:57:56 GMT

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Photoinduced Processes in Hydrogen Bonded System: Photodissociation of Imidazole Clusters†

Viktoriya Poterya et al — Thu, 02 Jul 2009 17:16:36 GMT

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Low-Energy Positron Scattering from Dihydropyran†

A. Zecca et al — Wed, 27 May 2009 12:34:09 GMT

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Experimental and Theoretical Evidence for HS4†

Giulia de Petris et al — Thu, 02 Jul 2009 17:33:42 GMT

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Microwave Spectrum of [1,1]-Pyridine−Ne2†

Luca Evangelisti et al — Thu, 28 May 2009 18:35:43 GMT

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Vector Correlation Analysis for Inelastic and Reactive Collisions between Partners Possessing Spin and Orbital Angular Momentum†

Gabriel G. Balint-Kurti et al — Thu, 30 Jul 2009 13:21:34 GMT

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Energy and Density Analyses of the 1Σu+ States in the H2 Molecule from the United Atom to Dissociation†

Giorgina Corongiu et al — Thu, 30 Jul 2009 13:15:51 GMT

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Theoretical Temperature Dependence of the Charge-Carrier Mobility in Semiconducting Polymers†

Luiz F. Roncaratti et al — Thu, 30 Jul 2009 13:16:19 GMT

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Grain Formation Modulated by Molecular Hydrogen Evaporation in the Interstellar Medium†

A. Reber et al — Mon, 24 Aug 2009 18:13:15 GMT

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Near Resonance Charge Exchange in Ion−Atom Collisions of Lithium Isotopes†

Peng Zhang et al — Fri, 11 Sep 2009 17:18:29 GMT

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Elastic Depolarization of OH(A) by He and Ar: A Comparative Study†

M. L. Costen et al — Wed, 16 Sep 2009 12:09:58 GMT

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High-Level ab Initio Predictions for the Ionization Energy, Bond Dissociation Energies, and Heats of Formations of Iron Carbide (FeC) and Its Cation (FeC+)†

Kai-Chung Lau et al — Wed, 23 Sep 2009 13:55:06 GMT

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Crossed-Beam Dynamics, Low-Temperature Kinetics, and Theoretical Studies of the Reaction S(1D) + C2H4†

Francesca Leonori et al — Thu, 17 Sep 2009 13:26:52 GMT

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Correlations between Survival Probabilities and Ionization Energies of Slow Ions Colliding with Room-Temperature and Heated Surfaces of Carbon, Tungsten, and Beryllium†

Zdenek Herman et al — Mon, 21 Sep 2009 14:31:49 GMT

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Structure versus Solvent Effects on Nonlinear Optical Properties of Push−Pull Systems: A Quantum-Mechanical Study Based on a Polarizable Continuum Model†

Alessandro Corozzi et al — Wed, 23 Sep 2009 16:31:16 GMT

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Roaming Dynamics in Formaldehyde-d2 Dissociation†

Vasiliy Goncharov et al — Wed, 23 Sep 2009 16:30:53 GMT

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Si(3P) + OH(X2Π) Interaction: Long-Range Multipolar Potentials of the Eighteen Spin−Orbit States†

Béatrice Bussery-Honvault et al — Fri, 25 Sep 2009 12:07:23 GMT

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Gas-Phase Geometry Optimization of Biological Molecules as a Reasonable Alternative to a Continuum Environment Description: Fact, Myth, or Fiction?†

Sérgio Filipe Sousa et al — Mon, 28 Sep 2009 11:34:21 GMT

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Silylene Defect at the Dihydrogen Terminated (100) Si Surface†

P. Belanzoni et al — Mon, 28 Sep 2009 11:33:41 GMT

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Molecular Dynamics Investigation of Charge Carrier Density Influence over Mobility in Conjugated Polymers†

Pedro Henrique de Oliveira Neto et al — Mon, 28 Sep 2009 11:33:30 GMT

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CuOx−TiO2 Photocatalysts for H2 Production from Ethanol and Glycerol Solutions†

Valentina Gombac et al — Mon, 28 Sep 2009 11:31:53 GMT

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Adsorption and Diffusion of Fe on a Titania Ultrathin Film†

Giovanni Barcaro et al — Mon, 05 Oct 2009 17:52:53 GMT

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Kinetics of Liquid Phase Catalytic Hydrogenation of Dicyclopentadiene over Pd/C Catalyst†

Miaoli Hao et al — Tue, 29 Sep 2009 11:39:22 GMT

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Vibrational Bound States of the He2Ne+ Cation†

José Zúniga et al — Wed, 07 Oct 2009 18:22:34 GMT

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Nanoparticles and Thin Film Formation in Ultrashort Pulsed Laser Deposition of Vanadium Oxide†

Roberto Teghil et al — Wed, 07 Oct 2009 18:22:26 GMT

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Enantioselective HF Loss Promoted by Resonant Two-Photon Ionization of Supersonically Expanded (R)-1-Phenyl-2,2,2-trifluoroethanol Clusters†

A. Giardini et al — Wed, 07 Oct 2009 18:24:35 GMT

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Modification of Coal as a Fuel for the Direct Carbon Fuel Cell†

Xiang Li et al — Wed, 07 Oct 2009 18:23:54 GMT

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The Gas Phase Anisole Dimer: A Combined High-Resolution Spectroscopy and Computational Study of a Stacked Molecular System†

G. Pietraperzia et al — Thu, 08 Oct 2009 13:06:30 GMT

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Super-Resolution Photoelectron Imaging with Real-Time Subpixelation by Field Programmable Gate Array and Its Application to NO and Benzene Photoionization†

Yoshihiro Ogi et al — Fri, 09 Oct 2009 13:14:33 GMT

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Quantum-Mechanical Study of the Collision Dynamics of O2(3Σg−) + O2(3Σg−) on a New ab Initio Potential Energy Surface†

Jesús Pérez-Ríos et al — Fri, 09 Oct 2009 12:32:10 GMT

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Time-Resolved Dynamics of NO2 in Its Conical Intersection Region

Benkang Liu et al — Wed, 14 Oct 2009 18:04:27 GMT

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Spin Contamination Error in Optimized Geometry of Singlet Carbene (1A1) by Broken-Symmetry Method†

Yasutaka Kitagawa et al — Fri, 09 Oct 2009 12:32:40 GMT

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Solvent-Induced Stereochemical Behavior of a Bile Acid-Based Biphenyl Phosphite: A Computational Study†

Antonella Cimoli et al — Fri, 09 Oct 2009 13:14:01 GMT

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Collision Integrals for Interactions Involving Atoms in Electronically Excited States†

Annarita Laricchiuta et al — Thu, 15 Oct 2009 17:32:38 GMT

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Electron-Wavepacket Reaction Dynamics in Proton Transfer of Formamide†

Kengo Nagashima et al — Fri, 09 Oct 2009 13:13:53 GMT

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A Bond−Bond Description of the Intermolecular Interaction Energy: The Case of the Weakly Bound Acetylene−Hydrogen Complex†

F. Thibault et al — Tue, 20 Oct 2009 17:15:27 GMT

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The Road to 13−15 Nano Structures: Structures and Energetics of (MYH2)4 Tetramers (M = B, Al, Ga; Y = N, P, As)

Alexey Y. Timoshkin et al — Tue, 20 Oct 2009 17:15:29 GMT

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Comprehensive Analysis on the Structure and Proton Switch in H+(CH3OH)m(H2O)n (m + n = 5 and 6)†

Dan Bing et al — Mon, 26 Oct 2009 18:03:06 GMT

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Quantum Zeno Effect in a Model Multilevel Molecule†

D. Bruno et al — Thu, 29 Oct 2009 11:37:59 GMT

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Molecular Structure of 9H-Adenine Tautomer: Gas-Phase Electron Diffraction and Quantum-Chemical Studies

Natalja Vogt et al — Thu, 29 Oct 2009 11:36:47 GMT

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Reorientations of Aromatic Amino Acids and Their Side Chain Models: Anisotropy Measurements and Molecular Dynamics Simulations

Krzysztof Kuczera et al — Thu, 29 Oct 2009 11:35:52 GMT

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Benzene−Water (BZWn (n = 1 − 10)) Clusters

M. Prakash et al — Tue, 03 Nov 2009 13:28:30 GMT

The Journal of Physical Chemistry A, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable).

Protonated Urea Collision-Induced Dissociation. Comparison of Experiments and Chemical Dynamics Simulations

Riccardo Spezia et al — Tue, 03 Nov 2009 18:28:22 GMT

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Hydration Energies of Zinc(II): Threshold Collision-Induced Dissociation Experiments and Theoretical Studies

Theresa E. Cooper et al — Wed, 11 Nov 2009 18:20:01 GMT

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Experimental and Theoretical Investigation of the Charge-Separation Energies of Hydrated Zinc(II): Redefinition of the Critical Size

Theresa E. Cooper et al — Wed, 11 Nov 2009 18:20:01 GMT

The Journal of Physical Chemistry A, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable).

Combined Effects of One 8-Hydroxyquinoline/Picolinate and “CH”/N Substitutions on the Geometry, Electronic Structure and Optical Properties of mer-Alq3

Godefroid Gahungu et al — Wed, 11 Nov 2009 18:27:37 GMT

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Iodomalonic Acid as an Anti-Inhibitor in the Resorcinol Inhibited Briggs−Rauscher Reaction

Thuy Lawson et al — Tue, 17 Nov 2009 18:37:31 GMT

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Energy Dynamics in the Bray−Liebhafsky Oscillatory Reaction

Dragomir R. Stanisavljev — Tue, 17 Nov 2009 17:16:01 GMT

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Structuring a Quantum Solvent around a Weakly Bound Dopant: The He−Cs2(3Σu) Complex†

Rita Prosmiti et al — Tue, 17 Nov 2009 13:52:13 GMT

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Distinctive IR Signature of CO3•− and CO32− Hydrated Clusters: A Theoretical Study

A. K. Pathak et al — Wed, 25 Nov 2009 05:05:29 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13443-13447, December 3, 2009.

Breakdown of the Hume−Rothery Rules in Sub-Nanometer-Sized Ta-Containing Bimetallic Small Clusters

Ken Miyajima et al — Wed, 25 Nov 2009 05:27:11 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13448-13450, December 3, 2009.

Endohedral Cluster of Li10O with Td Symmetry

Jesús Centeno et al — Wed, 25 Nov 2009 05:20:32 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13451-13456, December 3, 2009.

Excited-State Coordination Chemistry: Excited-State Basicity of Bis(2,2′-bipyridyl)(2,3-dipyridylpyrazine)ruthenium(II)

José L. Zambrana et al — Wed, 25 Nov 2009 05:06:22 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13457-13468, December 3, 2009.

Thermodynamic Properties of the Gaseous Gallium Molybdates and Tungstates

S. I. Lopatin et al — Wed, 25 Nov 2009 05:07:35 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13469-13474, December 3, 2009.

Vibronic Transitions and Quantum Dynamics in Molecular Oligomers: A Theoretical Analysis with an Application to Aggregates of Perylene Bisimides

J. Seibt et al — Wed, 25 Nov 2009 05:03:17 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13475-13482, December 3, 2009.

Study of the Structural and Electronic Properties of RhN and RuN Clusters (N < 20) within the Density Functional Theory

F. Aguilera-Granja et al — Wed, 25 Nov 2009 05:39:40 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13483-13491, December 3, 2009.

Optical and Electron Paramagnetic Resonance Studies of the Excited States of 4-tert-Butyl-4′-Methoxydibenzoylmethane and 4-tert-Butyl-4′-Methoxydibenzoylpropane

Azusa Kikuchi et al — Wed, 25 Nov 2009 05:01:42 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13492-13497, December 3, 2009.

Excited-State Dynamics of Nitrated Push−Pull Molecules: The Importance of the Relative Energy of the Singlet and Triplet Manifolds

Elisa Collado-Fregoso et al — Wed, 25 Nov 2009 05:13:37 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13498-13508, December 3, 2009.

Photophysics of 1-Aminonaphthalene: A Theoretical and Time-Resolved Experimental Study

Raúl Montero et al — Wed, 25 Nov 2009 05:07:57 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13509-13518, December 3, 2009.

Valence Ionization of Water Clusters: From Isolated Molecules to Bulk

Silko Barth et al — Wed, 25 Nov 2009 05:38:33 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13519-13527, December 3, 2009.

Double-Channel Photoionization Followed by Geminate Charge Recombination/Separation

Serguei V. Feskov et al — Wed, 25 Nov 2009 05:20:05 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13528-13540, December 3, 2009.

Thermal Explosion in Al−Ni System: Influence of Mechanical Activation

Jeremiah D. E. White et al — Wed, 25 Nov 2009 05:12:57 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13541-13547, December 3, 2009.

Pressure-Dependent Decomposition Kinetics of the Energetic Material HMX up to 3.6 GPa

Elizabeth A. Glascoe et al — Wed, 25 Nov 2009 05:37:39 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13548-13555, December 3, 2009.

Thermal Decomposition of Gaseous Ammonium Nitrate at Low Pressure: Kinetic Modeling of Product Formation and Heterogeneous Decomposition of Nitric Acid

J. Park et al — Wed, 25 Nov 2009 05:42:02 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13556-13561, December 3, 2009.

Multiply Enhanced Odd-Order Wave-Mixing Spectroscopy

Nathan A. Mathew et al — Wed, 25 Nov 2009 05:10:15 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13562-13569, December 3, 2009.

Shock Tube and Theory Investigation of Cyclohexane and 1-Hexene Decomposition

J. H. Kiefer et al — Wed, 25 Nov 2009 05:40:28 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13570-13583, December 3, 2009.

Optical Properties of Internally Mixed Aerosol Particles Composed of Dicarboxylic Acids and Ammonium Sulfate

Miriam A. Freedman et al — Wed, 25 Nov 2009 05:00:55 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13584-13592, December 3, 2009.

Investigation of Halogenated Pyrimidines by X-ray Photoemission Spectroscopy and Theoretical DFT Methods

P. Bolognesi et al — Wed, 25 Nov 2009 05:10:49 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13593-13600, December 3, 2009.

High-Resolution Solid-State NMR Investigation of the Phase Transition in Decamethylferrocene−Acenaphthenequinone Charge-Transfer Complex

Hideaki Nakamura et al — Wed, 25 Nov 2009 05:11:20 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13601-13607, December 3, 2009.

Structures and Energetics of H6+ Clusters

Qiang Hao et al — Wed, 25 Nov 2009 05:02:03 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13608-13620, December 3, 2009.

A Theoretical Study of the Decomposition Mechanisms in Substituted o-Nitrotoluenes

Guillaume Fayet et al — Wed, 25 Nov 2009 05:14:58 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13621-13627, December 3, 2009.

Potential Energy Curves for Cation−π Interactions: Off-Axis Configurations Are Also Attractive

Michael S. Marshall et al — Wed, 25 Nov 2009 05:27:35 GMT

The Journal of Physical Chemistry A, Volume 113, Issue 48, Page 13628-13632, December 3, 2009.