Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.124, No.28 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (31 articles)

5697 - 5699	Virtual Issue in Atmospheric Chemistry Research Geiger FM, McNeill VF, Orr-Ewing AJ
5700 - 5708	Pyrolysis of Alkanes: A Computational Approach Bas EE, Karahan S, Kostereli Z, Haktanir M, Aviyente V
5709 - 5719	Incorporating Solution-Processed Mesoporous WO3 as an Interfacial Cathode Buffer Layer for Photovoltaic Applications Roy A, Bhandari S, Ghosh A, Sundaram S, Mallick TK
5720 - 5726	High-Resolution Photoelectron Imaging and Photodetachment Spectroscopy of Cryogenically Cooled IO- Wang YT, Ning CG, Liu HT, Wang LS
5727 - 5736	Perylene-Monoimides: Singlet Fission Down-Conversion Competes with Up-Conversion by Geminate Triplet-Triplet Recombination Papadopoulos I, Gutierrez-Moreno D, McCosker PM, Casillas R, Keller PA, Sastre-Santos A, Clark T, Fernandez-Lazaro F, Guldi DM
5737 - 5745	Accurate Global Potential Energy Surfaces for the H + CH3OH Reaction by Neural Network Fitting with Permutation Invariance Lu DD, Behler J, Li J
5746 - 5755	A Machine Learning Approach for Rate Constants. II. Clustering, Training, and Predictions for the O(P-3) + HCl -> OH plus Cl Reaction Nandi A, Bowman JM, Houston P
5756 - 5769	NH Tautomerism of N-Confused Porphyrin: Solvent/Substituent Effects and Isomerization Mechanism Ishizuka T, Sakashita R, Iwanaga O, Morimoto T, Mori S, Ishida M, Toganoh M, Takegoshi K, Osuka A, Furuta H
5770 - 5774	The Photoionization Time in pi-Conjugated Molecular Systems Mukherjee D, Mukamel S, Harbola U
5775 - 5783	Validation of Hammett's Linear Free Energy Relationship Through an Unconventional Approach Hamid A, Roy RK
5784 - 5789	Icelike Vibrational Properties of Strong Hydrogen Bonds in Hydrated Lithium Nitrate Hutzler D, Stallhofer K, Kienberger R, Riedle E, Iglev H
5790 - 5803	Ab Initio Study of Low-Lying Excited States of Carotenoid-Derived Polyenes Khokhlov D, Belov A
5804 - 5811	Quantum-Chemically Informed Machine Learning: Prediction of Energies of Organic Molecules with 10 to 14 Non-hydrogen Atoms Dandu N, Ward L, Assary RS, Redfern PC, Narayanan B, Foster IT, Curtiss LA
5812 - 5823	Using Photoionization Efficiency Spectroscopy and Density Functional Theory to Investigate Charge Transfer Interactions in AuCe3On Clusters Hardy RA, Karayilan AM, Metha GF
5824 - 5831	xOPBE: A Specialized Functional for Accurate Prediction of C-13 Chemical Shifts Zhang JK, Ye Q, Yin C, Wu AN, Xu X
5832 - 5839	pi-Stacking Driven Aggregation and Folding of Squaramides Sen S, Basu A, Sen T, Patwari GN
5840 - 5848	Structure and Charge Heterogeneity in Isomeric Au-25(MBA)(18) Nanoclusters-Insights from Ion Mobility and Mass Spectrometry Comby-Zerbino C, Bertorelle F, Dugourd P, Antoine R, Chirot F
5849 - 5855	Theoretical Study of O-2 Reduction and Water Oxidation in Multicopper Oxidases Siegbahn PEM
5856 - 5870	Coexistence of Left- and Right-Handed 12/10-Mixed Helices in Cyclically Constrained beta-Peptides and Directed Formation of Single-Handed Helices upon Site-Specific Methylation Blodgett KN, Jang G, Kim S, Kim MK, Choi SH, Zwier TS
5871 - 5878	Mutual Influence of Pnicogen Bonds and Beryllium Bonds: Energies and Structures in the Spotlight Alkorta I, Elguero J, Del Bene JE, Mo O, Montero-Campillo MM, Yanez M
5879 - 5886	Reactivity of Cobalt Clusters Co-n(+/-/0) with Ammonia: Co-3(+) Cluster Catalysis for NH3 Dehydrogenation Geng LJ, Cui CN, Jia YH, Wu HM, Zhang HY, Yin BQ, Sun ZD, Luo ZX
5887 - 5895	Infrared Spectra of (Z)- and (E)-(C2H3C)-C-center dot(CH3)I Radicals Produced upon Photodissociation of (Z)- and (E)-(CH2I)HC=C(CH3)I in Solid para-Hydrogen Haupa KA, Chen KP, Li YK, Lee YP
5896 - 5906	Probing the Endo/Exo Isomeric Variants of a Binary Complex of Cyclopropylamine with p-Fluorophenol by LIF Spectroscopy: A Comparative Study with Ammonia Complex Biswas S, Mandal S, Biswas P, Chakraborty T
5907 - 5916	Spectroscopic and Theoretical Study of the Intramolecular pi-Type Hydrogen Bonding and Conformations of 3-Cyclopentene-1-amine Ocola EJ, Laane J
5917 - 5930	Reinvestigation of the Deceptively Simple Reaction of Toluene with OH and the Fate of the Benzyl Radical: The "Hidden" Routes to Cresols and Benzaldehyde Salta Z, Kosmas AM, Segovia ME, Kieninger M, Tasinato N, Barone V, Ventura ON
5931 - 5943	Impact of Quantum Chemistry Parameter Choices and Cluster Distribution Model Settings on Modeled Atmospheric Particle Formation Rates Besel V, Kubecka J, Kurten T, Vehkamaki H
5944 - 5953	Thermal Decomposition Mechanism and Fire-Extinguishing Performance of trans-1,1,1,4,4,4-Hexafluoro-2-butene: A Potential Candidate for Halon Substitutes Zhang HJ, Wang Y, Wang XY, Zhou ST, Yu RR, Liao YL, Li JD, Tan ZY
5954 - 5962	Domain Separated Density Functional Theory for Reaction Energy Barriers and Optical Excitations Mosquera MA, Jones LO, Borca CH, Ratner MA, Schatz GC
5963 - 5978	ABEEM/MM OH- Models for OH-(H2O)(n) Clusters and Aqueous OH-: Structures, Charge Distributions, and Binding Energies Shi H, Gong LD, Liu C, Lu LN, Yang ZZ
5979 - 5992	CLS Next Gen: Accurate Frequency-Frequency Correlation Functions from Center Line Slope Analysis of 2D Correlation Spectra Using Artificial Neural Networks Hoffman DJ, Fayer MD
5993 - 5993	Pulse Radiolysis of Supercritical Water. 3. Spectrum and Thermodynamics of the Hydrated Electron (vol 109, pg 1299, 2005) Bartels DM, Takahashi K, Cline JA, Marin TW, Jonah CD