Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.112, No.50 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (66 articles)

12721 - 12721	A Tribute to Sason Shaik de Visser SP, Derat E, Kumar D
12724 - 12736	Autobiography of Sason Shaik Shaik S
12754 - 12760	Modified Carbon Pseudopotential for Use in ONIOM Calculations of Alkyl-Substituted Metallocenes Lewin JL, Cramer CJ
12761 - 12768	VBSM: A Solvation Model Based on Valence Bond Theory Su PF, Wu W, Kelly CP, Cramer CJ, Truhlar DG
12769 - 12771	Reduction of Ethylene by Ni-I(cyclam)(+) in Aqueous Solutions Rasnoshik H, Masarwa A, Cohen H, Meyerstein D
12772 - 12780	Proton Pumping Mechanism in Cytochrome c Oxidase Siegbahn PEM, Blomberg MRA
12781 - 12788	Theoretical Analysis of Core Size Effect in Metalloporphyrins Kozlowski PM, Bingham JR, Jarzecki AA
12789 - 12791	A Density Functional Theory for Symmetric Radical Cations from Bonding to Dissociation Livshits E, Baer R
12792 - 12798	Mapping the d-d Excited-State Manifolds of Transition Metal beta-Diiminato-Imido Complexes. Comparison of Density Functional Theory and CASPT2 Energetics Ghosh A, Gonzalez E, Tangen E, Roos BO
12799 - 12805	Properties of Stable Organic Bond-Stretched Non-Lewis Molecules Zilberg S, Tsivion E, Haas Y
12806 - 12811	A Valence Bond Study of Three-Center Four-Electron pi Bonding: Electronegativity vs Electroneutrality DeBlase A, Licata M, Galbraith JM
12812 - 12815	Conjugation in Polyyne Rods: To What Extent Is Charge Delocalization Coupled to Geometrical Changes? Itzhaki L, Rozental E, Altus E, Basch H, Hoz S
12816 - 12822	Aromaticity and Antiaromaticity in 4-, 6-, 8-, and 10-Membered Conjugated Hydrocarbon Rings Pierrefixe SCAH, Bickelhaupt FM
12823 - 12828	Spin-Coupled Description of Aromaticity in the Retro Diels-Alder Reaction of Norbornene Hill JG, Cooper DL, Karadakov PB
12829 - 12841	Computational Chemistry of Modified [MFe3S4] and [M2Fe2S4] Clusters: Assessment of Trends in Electronic Structure and Properties Jensen KP, Ooi BL, Christensen HEM
12842 - 12848	Electronic State of the Molecular Oxygen Released by Catalase Alfonso-Prieto M, Vidossich P, Rodriguez-Fortea A, Carpena X, Fita I, Loewen PC, Rovira C
12849 - 12854	The Different Aromatic Characters of Some Localized Benzene Derivatives Stanger A
12855 - 12861	Alkane Hydroxylation by Peroxy Acids: A Comparison with the Cytochrome P450 Hydroxylation Groenhof AR, Ehlers AW, Lammertsma K
12862 - 12867	On the Nature of the Intermediates and the Role of Chloride Ions in Pd-Catalyzed Allylic Alkylations: Added Insight from Density Functional Theory Fristrup P, Ahlquist M, Tanner D, Norrby PO
12868 - 12886	Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics Karton A, Tarnopolsky A, Lamere JF, Schatz GC, Martin JML
12887 - 12895	The Effect and Influence of cis-Ligands on the Electronic and Oxidizing Properties of Nonheme Oxoiron Biomimetics. A Density Functional Study de Visser SP, Nam W
12896 - 12903	Pd-Catalyzed Homocoupling Reaction of Arylboronic Acid: Insights from Density Functional Theory Lakmini H, Ciofini I, Jutand A, Amatore C, Adamo C
12904 - 12910	Multireference Ab Initio Quantum Mechanics/Molecular Mechanics Study on Intermediates in the Catalytic Cycle of Cytochrome P450(cam) Altun A, Kumar D, Neese F, Thiel W
12911 - 12918	How Do Azoles Inhibit Cytochrome P450 Enzymes? A Density Functional Study Balding PR, Porro CS, McLean KJ, Sutcliffe MJ, Marechal JD, Munro AW, de Visser SP
12919 - 12924	Further Shortening of the C-C Single Bond in Substituted Tetrahedranyl Tetrahedrane Systems: An Energy Decomposition Analysis Gayatri G, Soujanya Y, Fernandez I, Frenking G, Sastry GN
12925 - 12935	On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond Theory Song LC, Gao JL
12936 - 12943	Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory George SD, Petrenko T, Neese F
12944 - 12953	Comprehensive Study on the Solvation of Mono- and Divalent Metal Cations: Li+, Na+, K+ Be2+, Mg2+ and Ca2+ Rao JS, Dinadayalane TC, Leszczynski J, Sastry GN
12954 - 12965	Role of Short-Range Electrostatics in Torsional Potentials Darley MG, Popelier PLA
12966 - 12974	Topological Analysis of the Reaction of Uranium Ions (U+, U2+) with N2O in the Gas Phase Alikhani ME, Michelini MD, Russo N, Silvi B
12975 - 12979	Ab Initio Study of Intriguing Coordination Complexes: A Metal Field Theory Picture Guihery N, Robert V, Neese F
12980 - 12988	Excitation Energies from Spin-Restricted Ensemble-Referenced Kohn-Sham Method: A State-Average Approach Kazaryan A, Heuver J, Filatov M
12989 - 12994	Electron Transfer in the P450cam/PDX Complex. The QM/MM e-Pathway Wallrapp F, Masone D, Guallar V
12995 - 13001	No-Pair Bonding in Coinage Metal Dimers Danovich D, Filatov M
13002 - 13005	Water Dissociation on alpha(1)-Hafnium and Ytterbium Substituted Dawson Polyoxotungstates: A Density Functional Theory Study Derat E, Lacote E, Hasenknopf B, Thorimbert S, Malacria M
13006 - 13016	Origins of Stereoselectivity in the Diels-Alder Addition of Chiral Hydroxyalkyl Vinyl Ketones to Cyclopentadiene: A Quantitative Computational Study Bakalova SM, Kaneti J
13017 - 13027	Controlling S-1/S-0 Decay and the Balance between Photochemistry and Photostability in Benzene: A Direct Quantum Dynamics Study Lasorne B, Bearpark MJ, Robb MA, Worth GA
13028 - 13036	Oxidation of Cyclohexane by a High-Valent Iron Bispidine Complex: A Combined Experimental and Computational Mechanistic Study Comba P, Maurer M, Vadivelu P
13037 - 13044	Spectroscopic and Computational Studies of (mu-Oxo)(mu-1,2-peroxo)diiron(III) Complexes of Relevance to Nonheme Diiron Oxygenase Intermediates Fiedler AT, Shan XP, Mehn MP, Kaizer J, Torelli S, Frisch JR, Kodera M, Que L
13045 - 13052	Application of the Valence Bond Mixing Configuration Diagrams to Hypervalency in Trihalide Anions: A Challenge to the Rundle-Pimentel Model Braida B, Hiberty PC
13053 - 13057	Calculating Chemically Accurate Redox Potentials for Engineered Flavoproteins from Classical Molecular Dynamics Free Energy Simulations Sattelle BM, Sutcliffe MJ
13058 - 13065	Prediction of Activation Energies for Aromatic Oxidation by Cytochrome P450 Rydberg P, Ryde U, Olsen L
13066 - 13079	Silabutadienes. Internal Rotations and pi-Conjugation. A Density Functional Theory Study Xi HW, Karni M, Apeloig Y
13080 - 13087	Structure and Bonding in Cyclic Isomers of B2AlHnm (n=3-6, m =-2 to+1): A Comparative Study with B3Hnm, BAl2Hnm and Al3Hnm Mallick D, Parameswaran P, Jemmis ED
13088 - 13094	Bonded Exciplex Formation: Electronic and Stereoelectronic Effects Wang YS, Haze O, Dinnocenzo JP, Farid S, Farid RS, Gould IR
13095 - 13101	Interpretation of the Electronic Spectra of Four Disilanes Piqueras MC, Crespo R, Michl J
13102 - 13108	Combined Experimental and Theoretical Approach To Understand the Reactivity of a Mononuclear Cu(II)-Hydroperoxo Complex in Oxygenation Reactions Kamachi T, Lee YM, Nishimi T, Cho J, Yoshizawa K, Nam W
13109 - 13115	Correction of Pre-Steady-State KIEs for Isotopic Impurities and the Consequences of Kinetic Isotope Fractionation Hay S, Pudney CR, Hothi P, Scrutton NS
13116 - 13120	Importance Sampling as an Efficient Strategy for the Conformational Analysis of Flexible Molecules Weinberg N, Dhaliwal M, Reilly C, Edwards E, Wolfe S
13121 - 13127	Dissociation of Acetone Radical Cation (CH3COCH3+center dot -> CH3CO+ + CH3 center dot): An Ab Initio Direct Classical Trajectory Study of the Energy Dependence of the Branching Ratio Zhou J, Schlegel HB
13128 - 13138	Compound I in Heme Thiolate Enzymes: A Comparative QM/MM Study Cho KB, Hirao H, Chen H, Carvajal MA, Cohen S, Derat E, Thiel W, Shaik S
13139 - 13148	Influence of Ligands on the Dynamics of Hydrogen Elimination in Cationic Complexes of Co and Rh Xu R, Bittner M, Klatt G, Koppel H
13149 - 13156	QM/MM Modeling of Benzene Hydroxylation in Human Cytochrome P450 2C9 Bathelt CM, Mulholland AJ, Harvey JN
13157 - 13163	A VB/MM View of the Identity S(N)2 Valence-Bond State Correlation Diagram in Aqueous Solution Sharir-Ivry A, Shurki A
13164 - 13171	Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM) Gilbert ATB, Besley NA, Gill PMW
13172 - 13179	Resonance Raman Characterization of the Peroxo and Hydroperoxo Intermediates in Cytochrome P450 Denisov IG, Mak PJ, Makris TM, Sligar SG, Kincaid JR
13180 - 13196	Theoretical Studies of [MYR2](n) Isomers (M = B, Al, Ga; Y = N, P, As; R = H, CH3): Structures and Energetics of Monomeric and Dimeric Compounds (n=1, 2) Timoshkin AY, Schaefer HF
13197 - 13202	Spin Coupling and Resonance Zielinski M, van Lenthe JH
13203 - 13214	Direct Evaluation of Cyclic Contributions to the pi Energy of Conjugated Hydrocarbons from Strongly Localized Zero-Order Pictures Malrieu JP, Gicquel M, Fowler PW, Lepetit C, Heully JL, Chauvin R
13215 - 13224	Gaseous Rust: Thermochemistry of Neutral and Ionic Iron Oxides and Hydroxides in the Gas Phase Schroder D
13225 - 13230	Consequences of Spin Contamination in Unrestricted Calculations on Open-Shell Species: Effect of Hartree-Fock and Moller-Plesset Contributions in Hybrid and Double-Hybrid Density Functional Theory Approaches Menon AS, Radom L
13231 - 13238	Analysis of Huckel's [4n+2] Rule through Electronic Delocalization Measures Feixas F, Matito E, Sola M, Poater J
13239 - 13243	Inertial Effects on the Intramolecular Vibrational Energy Redistribution and Nonadiabatic Photoisomerization of a 2,3-Substituted 1,3-Butadiene: A Quasi-Classical CASSCF Dynamics Study Montagnese T, Ogliaro F, Wilsey S, Bearpark MJ
13244 - 13248	Prototypical Triplet Alkyl Phosphonatocarbenes Nemirowski A, Reisenauer HP, Romanski J, Mloston G, Schreiner PR
13249 - 13255	The Nature of Resonance in Allyl Ions and Radical Linares M, Humbel S, Braida B
13256 - 13262	Huckel-Lewis Projection Method: A "Weights Watcher" for Mesomeric Structures Carissan Y, Hagebaum-Reignier D, Goudard N, Humbel S