Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.124, No.51 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (27 articles)

10637 - 10648	Physics-Based Computational Protein Design: An Update Mignon D, Druart K, Michael E, Opuu V, Polydorides S, Villa F, Gaillard T, Panel N, Archontis G, Simonson T
10649 - 10666	Theoretical Study of the Reaction of Hydrogen Atoms with Three Pentene Isomers: 2-Methyl-1-butene, 2-Methyl-2-butene, and 3-Methyl-1-butene Power J, Somers KP, Nagaraja SS, Wyrebak W, Curran HJ
10667 - 10677	Properties of Conjugated Materials from Quantum Chemistry Coupled to Molecular Dynamics Generated Ensembles Prentice AW, Wildman J, Galbraith I, Paterson MJ
10678 - 10686	Theoretical Simulations of Heavy-Atom Kinetic Isotope Effects in Aliphatic Claisen Rearrangement Xu YQ, Wong KY, Wang MS, Liu DS, Zhao WK, Zou DQ, Li XT
10687 - 10693	Anti-Kasha Conformational Photoisomerization of a Heteroleptic Dithiolene Metal Complex Revealed by Ultrafast Spectroscopy Gazzetto M, Artizzu F, Attar SS, Marchio L, Pilia L, Rohwer EJ, Feurer T, Deplano P, Cannizzo A
10694 - 10704	Primary and Secondary Loss of CO and NO Ligands in the Ultraviolet Photodissociation of the Heteroleptic Co(CO)(3)NO Complex Nakata H, Nagamori K, Haze M, Yamasaki K, Kohguchi H
10705 - 10716	Reactive Molecular Dynamics Investigation of Toluene Oxidation under Electrostatic Fields: Effect of the Modeling of Local Charge Distribution Kritikos E, Giusti A
10717 - 10725	Tunneling Enhancement of the Gas-Phase CH + CO2 Reaction at Low Temperature Nunez-Reyes D, Hickson KM, Loison JC, Spada RFK, Vichietti RM, Machado FBC, Haiduke RLA
10726 - 10735	Isothermal and Isoconversional Modeling of Solid-State Nitroso Polymerization Bibulic P, Roncevic I, Spadina M, Biljan I, Vancik H
10736 - 10747	Triplet Distribution in a Symmetrical Zinc(II) Porphyrin-BODIPY Pentameric Array Bozdemir OA, Gultekin DD, Harriman A
10748 - 10757	Spectroscopic and Dynamic Properties of Electronically Excited Pendant Porphyrin Polymers with Backbones of Differing Flexibility Stevens AL, Awuku S, Ghiggino KP, Hao Y, Novakovic S, Steer RP, White JM
10758 - 10764	Carbon Dioxide-Driven Coupling in a Two-Compartment System: Methyl Red Oscillator Nemet N, Hollo G, Lagzi I
10765 - 10776	On the Differences in the Mechanisms of Reduction of AuCl2- and Ag(H2O)(2)(+) with BH4- Mondal T, Sermiagin A, Zidki T, Bogot A, Meyerstein D, Kornweitz H
10777 - 10786	Evaluating Donor Effects in Isoindigo-Based Small Molecular Fluorophores Vijayan SM, Sparks N, Roy JK, Smith C, Tate C, Hammer NI, Leszczynski J, Watkins DL
10787 - 10798	Oxidation of Silver Cyanide Ag(CN)(2)(-) by the OH Radical: From Ab Initio Calculation to Molecular Simulation and to Experiment Leonard C, Le Quere F, Adjei D, Denisov SA, Mostafavi M, Archirel P
10799 - 10807	Computational Investigation on Interactions between Some Munition Compounds and Humic Substances Schutt TC, Shukla MK
10808 - 10816	Enhanced Two-Photon Absorption of Cross-Conjugated Chalcone Derivatives: Modulation of the Effective pi-Conjugated Structure Jia JD, Zhang XR, Wang YX, Shi YF, Sun JY, Yang JY, Song YL
10817 - 10825	Interrogating the Interplay between Hydrogen and Halogen Bonding in Graphitic Carbon Nitride Building Blocks Devore DP, Ellington TL, Shuford KL
10826 - 10837	A Theoretical Assessment of Spin and Charge States in Binuclear Cobalt-Ruthenium Complexes: Implications for a Creutz-Taube Model Ion Separated by a C-60-Derivative Bridging Ligand da Silva AR, de Almeida JS, Rivelino R
10838 - 10848	Laser-Induced Chemistry Observed during 248 nm Vacuum Ultraviolet Photolysis of an O-3 and CH3NH2 Mixture Bunn HA, Schultz CP, Jernigan CM, Weaver SLW
10849 - 10855	Aromaticity of Even-Number Cyclo[n]carbons (n=6-100) Baryshnikov GV, Valiev RR, Nasibullin RT, Sundholm D, Kurten T, Agren H
10856 - 10869	Electric-Field-Induced Effects on the Dipole Moment and Vibrational Modes of the Centrosymmetric Indigo Molecule Nardo VM, Cassone G, Ponterio RC, Saija F, Sponer J, Tommasini M, Trusso S
10870 - 10878	Hygroscopic Growth and Phase Transitions of Na2CO3 and Mixed Na2CO3/Li2CO3 Particles: Influence of Li2CO3 on Phase Transitions of Na2CO3 and Formation of LiNaCO3 Ma SS, Yang M, Pang SF, Zhang YH
10879 - 10889	Molecular Perspective on Water Vapor Accommodation into Ice and Its Dependence on Temperature Schlesinger D, Lowe SJ, Olenius T, Kong XR, Pettersson JBC, Riipinen I
10890 - 10896	Effect of Ammonia on Methane Hydrate Stability under High-Pressure and High-Temperature Conditions Kadobayashi H, Hirai H, Ohfuji H, Kawamura H, Muraoka M, Yoshida S, Yamamoto Y
10897 - 10908	Why and When Is Electrophilicity Minimized? New Theorems and Guiding Rules von Szentpaly L, Kaya S, Karakus N
10909 - 10919	Distance Matrix-Based Crystal Structure Prediction Using Evolutionary Algorithms Hu JJ, Yang WH, Siriwardane EMD