Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.123, No.32 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (37 articles)

6813 - 6827	High-Temperature Unimolecular Decomposition of Diethyl Ether: Shock-Tube and Theory Studies Sela P, Sakai Y, Choi HS, Herzler J, Fikri M, Schulz C, Peukert S
6828 - 6839	Ionization-Induced pi -> H Site Switching in Resorcinol-Ar-n (n=1 and 2) Clusters Probed by Infrared Spectroscopy Miyazaki M, Chatterjee K, Hattori K, Otsuka R, Ishiuchi S, Dopfer O, Fujii M
6840 - 6847	Dehydrogenation of Methane by Partially Oxidized Tungsten Cluster Cations: High Reactivity Comparable to That of Platinum Cluster Cations Hirabayashi S, Ichihashi M
6848 - 6853	Time-Resolved Photoelectron Imaging of Acetone with 9.3 eV Photoexcitation Uenishi R, Horio T, Suzuki T
6854 - 6867	Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes Muniz-Miranda F, De Bruecker L, De Vos A, Vanden Bussche F, Stevens CV, Van Der Voort P, Lejaeghere K, Van Speybroeck V
6868 - 6885	Direct Dynamics Simulations of Fragmentation of a Zn(II)-2Cys-2His Oligopeptide. Comparison with Mass Spectrometry Collision-Induced Dissociation Malik A, Lin YF, Pratihar S, Angel LA, Hase WL
6886 - 6896	Photodissociation of S-2 (X-3 Sigma(-)(g), a(1)Delta(g) , and b(1)Sigma(+)(g)) in the 320-205 nm Region Sun ZF, Farooq Z, Parker DH, Martin PJJ, Western CM
6897 - 6903	Observation of Ultrafast Intersystem Crossing in Thymine by Extreme Ultraviolet Time-Resolved Photoelectron Spectroscopy Wolf TJA, Parrish RM, Myhre RH, Martinez TJ, Koch H, Guhr M
6904 - 6910	Electronic and Structural Dynamics of Dicyanoaurate Trimer in Excited State Sohn SH, Heo W, Lee C, Kim J, Joo T
6911 - 6920	Ab Initio and Quasiclassical Trajectory Study of the O(P-3)+2-Propanol Hydrogen Abstraction Reaction Troya D
6921 - 6926	Cluster-pi Interactions Cause Size-Selective Reactivity of Cationic Silver Clusters with Acetylene: The Distinctive Ag-7(+)[C2H2] Yang MZ, Wu HM, Huang BB, Luo ZX
6927 - 6936	Collisional Energy Transfer from Vibrationally Excited Hydrogen Isocyanide Wilhelm MJ, Dai HL
6937 - 6947	Effects of Solvent Stabilization on Pharmaceutical Crystallization: Investigating Conformational Polymorphism of Probucol Using Combined Solid-State Density Functional Theory, Molecular Dynamics, and Terahertz Spectroscopy Rexrode NR, Orien J, King MD
6948 - 6957	Redox Potentials of Small Inorganic Radicals and Hexa-Aquo Complexes of First-Row Transition Metals in Water: A DFT Study Based on the Grand Canonical Ensemble Arrigoni F, Breglia R, De Gioia L, Bruschi M, Fantucci P
6958 - 6969	Probing the Electronic Structure and Chemical Bonding of Uranium Nitride Complexes of NU-XO (X = C, N, O) Qin JW, Zhang P, Pu Z, Hu Y, Zhang P, Shuai MB, Hu SX
6970 - 6977	Understanding the Selective-Sensing Mechanism of Al3+ Cation by a Chemical Sensor Based on Schiff Base: A Theoretical Approach Treto-Suarez MA, Hidalgo-Rosa Y, Schott E, Zarate X, Paez-Hernandez D
6978 - 6985	Combined Picosecond Time-Resolved UV-Vis and NMR Techniques Used for Investigation of the Excited State Intramolecular Triplet-Triplet Energy Transfer Dobkowski J, Gorski A, Kijak M, Pietrzak M, Redeckas K, Vengris M
6986 - 6995	Broadband Tunable Electron Paramagnetic Resonance Spectroscopy of Dilute Metal Complexes Hagen WR
6996 - 7006	Multireference Ab Initio Studies of Magnetic Properties of Terbium-Based Single-Molecule Magnets Pederson R, Wysocki AL, Mayhall N, Park K
7007 - 7015	Characterization of Molybdenum Dithiocarbamates by First-Principles Calculations Peeters S, Restuccia P, Loehle S, Thiebaut B, Righi MC
7016 - 7020	Revealing Suppressed Intermolecular Coupling Effects in Aggregated Organic Semiconductors by Diluting the Crystal: Model System Perfluoropentacene:Picene Dieterle J, Broch K, Hinderhofer A, Frank H, Gerlach A, Schreiber F
7021 - 7033	Reaction Behavior of the NO Molecule on the Surface of an M-n Particle (M = Ru, Rh, Pd, and Ag; n=13 and 55): Theoretical Study of Its Dependence on Transition-Metal Element Takagi N, Ishimura K, Fukuda R, Ehara M, Sakaki S
7034 - 7041	Importance of van der Waals Descriptions on Accurate Isomerization Energy Calculations of Thiourea Compounds: LCgau-BOP plus LRD Method Ahn DH, Sato T, Song JW, Hirao K
7042 - 7050	One-Dimensional Adiabatic Model Approach for Calculating Progressions in Vibrational Spectra of Ion-Water Complexes Henderson BV, Jordan KD
7051 - 7056	Raman Signatures and Thermal Expansivity of Acetylene Clathrate Hydrate Vu TH, Hodyss R, Cable ML, Choukroun M
7057 - 7074	Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights Wappett DA, Goerigk L
7075 - 7086	Positional Distributions of the Tethered Modules in Nitric Oxide Synthase: Monte Carlo Calculations and Pulsed EPR Measurements Astashkin AV, Li JH, Zheng HY, Feng CJ
7087 - 7103	Interplay of Ring Puckering and Hydrogen Bonding in Deoxyribonucleosides Lyu SY, Beiranyand N, Freindorf M, Kraka E
7104 - 7112	Direct Experimental Observation of in situ Dehydrogenation of an Amine-Borane System Using Gas Electron Diffraction Ja'o AM, Masters SL, Wann DA, Rankine CD, Nunes JPF, Guillemin JC
7113 - 7123	Complexes of Diiodine with Heteroaromatic N-Oxides: Effects of Halogen-Bond Acceptors in Halogen Bonding Borley W, Watson B, Nizhnik YP, Zeller M, Rosokha SV
7124 - 7132	Weak Interactions Get Strong: Synergy between Tetrel and Alkaline-Earth Bonds Alkorta I, Montero-Campillo MM, Mo O, Elguero J, Yanez M
7133 - 7141	Captodative Substitution Enhances the Diradical Character of Compounds, Reduces Aromaticity, and Controls Single-Molecule Conductivity Patterns: A Valence Bond Study Stuyver T, Danovich D, Shaik S
7142 - 7147	Gauging Molecular Orientation through Time Domain Simulations of Surface-Enhanced Raman Scattering Apra E, Bhattarai A, El-Khoury PZ
7148 - 7155	Effects of pH on Interfacial Ozonolysis of alpha-Terpineol Qiu JT, Ishizuka S, Tonokura K, Sato K, Inomata S, Enami S
7156 - 7170	Polarization of Electron Density Databases of Transferable Multipolar Atoms Leduc T, Aubert E, Espinosa E, Jelsch C, Iordache C, Guillot B
7171 - 7176	Grid-Based Ehrenfest Model To Study Electron-Nuclear Processes Chang BY, Shin S, Malinovsky VS, Sola IR
7177 - 7183	Second Generation of Multiple-Angle Incidence Resolution Spectrometry Shioya N, Tomita K, Shimoaka T, Hasegawa T