Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.113, No.43 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (65 articles)

11455 - 11456	A Tribute to Walter Thiel Buhl M, Kumar D
11457 - 11464	Autobiography of Walter Thiel Thiel W
11483 - 11486	Toward a Wave-Function-Based Treatment of Metals: Extrapolation from Finite Clusters Stoll H
11487 - 11494	Thermal Conductivity of Amorphous Polystyrene in Supercritical Carbon Dioxide Studied by Reverse Nonequilibrium Molecular Dynamics Simulations Algaer EA, Alaghemandi M, Bohm MC, Muller-Plathe F
11495 - 11500	Implementation of a Hybrid DFT Method for Calculating NMR Shieldings Using Slater-Type Orbitals with Spin-Orbital Coupling Included. Applications to (OS)-O-187, Pt-195, and C-13 in Heavy-Metal Complexes Krykunov M, Ziegler T, van Lenthe E
11501 - 11508	Quantum Tunneling in Testosterone 6 beta-Hydroxylation by Cytochrome P450: Reaction Dynamics Calculations Employing Multiconfiguration Molecular-Mechanical Potential Energy Surfaces Zhang Y, Lin H
11509 - 11516	Multiconfiguration Dirac-Hartree-Fock Adjusted Energy-Consistent Pseudopotential for Uranium: Spin-Orbit Configuration Interaction and Fock-Space Coupled-Cluster Study of U4+ and U5+ Weigand A, Cao XY, Vallet V, Flament JP, Dolg M
11517 - 11534	Ab Initio Thermochemistry with High-Level Isodesmic Corrections: Validation of the ATOMIC Protocol for a Large Set of Compounds with First-Row Atoms (H, C, N, O, F) Bakowies D
11535 - 11540	Broken Symmetry Approach to Density Functional Calculation of Magnetic Anisotropy or Zero Field Splittings for Multinuclear Complexes with Antiferromagnetic Coupling van Wullen C
11541 - 11549	Calculation of Electronic g-Tensors using Coupled Cluster Theory Gauss J, Kallay M, Neese F
11550 - 11559	AM1 Parameters for the Prediction of H-1 and C-13 NMR Chemical Shifts in Proteins Williams DE, Peters MB, Wang B, Roitberg AE, Merz KM
11560 - 11569	Valence Bond Perturbation Theory. A Valence Bond Method That Incorporates Perturbation Theory Chen ZH, Song JS, Shaik S, Hiberty PC, Wu W
11570 - 11579	Development of a Nonlinear Classical Polarization Model for Liquid Water and Aqueous Solutions: COS/D Kunz APE, van Gunsteren WF
11580 - 11585	Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method Marchetti O, Werner HJ
11586 - 11594	Oxidative Dehydrogenation of Hydrocarbons by V3O7+ Compared to Other Vanadium Oxide Species Rozanska X, Sauer J
11595 - 11603	Broad Substrate Specificity and Catalytic Mechanism of Pseudomonas stutzeri L-Rhamnose Isomerase: Insights from QM/MM Molecular Dynamics Simulations Wu RB, Xie HJ, Mo YR, Cao ZX
11604 - 11612	Axial Bonding in Alkylcobalamins: DFT Analysis of the Inverse Versus Normal Trans Influence Kuta J, Wuerges J, Randaccio L, Kozlowski PM
11613 - 11618	Endohedral Metalloborofullerenes La-2@B-80 and Sc3N@B-80: A Density Functional Theory Prediction Jin P, Hao C, Gao ZX, Zhang SBB, Chen ZF
11619 - 11629	The Geometry and Electronic Topology of Higher-Order Charged Mobius Annulenes Wannere CS, Rzepa HS, Rinderspacher BC, Paul A, Allan CSM, Schaefer HF, Schleyer PVR
11630 - 11634	Density Functional Study of the Ground and Excited State Potential Energy Surfaces of a Light-Driven Rotary Molecular Motor (3R,3' R)-(P,P)-trans-1,1',2,2',3,3',4,4'-Octahydro-3,3'-dimethyl-4,4'-biphenanthrylidene Kazaryan A, Filatov M
11635 - 11642	Quantum Mechanics/Molecular Mechanics Studies on the Sulfoxidation of Dimethyl Sulfide by Compound I and Compound 0 of Cytochrome P450: Which Is the Better Oxidant? Porro CS, Sutcliffe MJ, de Visser SP
11643 - 11650	Barrier To Linearity and Anharmonic Force Field of the Ketenyl Radical Simmonett AC, Stibrich NJ, Papas BN, Schaefer HF, Allen WD
11651 - 11655	Comparative Studies of Cation Doping of ZnO with Mn, Fe, and Co Jug K, Tikhomirov VA
11656 - 11664	Explicit Polarization (X-Pol) Potential Using ab Initio Molecular Orbital Theory and Density Functional Theory Song LC, Han JB, Lin YL, Xie WS, Gao JL
11665 - 11678	Bridging Theory with Experiment: A Benchmark Study of Thermally Averaged Structural and Effective Spectroscopic Parameters of the Water Molecule Czako G, Matyus E, Csaszar AG
11679 - 11684	Accurate Coupled Cluster Calculations of the Reaction Barrier Heights of Two CH3 center dot + CH4 Reactions Klopper W, Bachorz RA, Tew DP, Aguilera-Iparraguirre J, Carissan Y, Hattig C
11685 - 11692	Color Tuning in Short Wavelength-Sensitive Human and Mouse Visual Pigments: Ab initio Quantum Mechanics/Molecular Mechanics Studies Altun A, Yokoyama S, Morokuma K
11693 - 11698	Molecules with All Triple Bonds: OCBBCO, N2BBN2, and [OBBBBO](2-) Ducati LC, Takagi N, Frenking G
11699 - 11705	Tabu Search Based Strategies for Conformational Search Stepanenko S, Engels B
11706 - 11712	Kinetic C-H Oxidative Addition vs Thermodynamic C-X Oxidative Addition of Chlorobenzene by a Neutral Rh(I) System. A Density Functional Theory Study Wu H, Hall MB
11713 - 11722	Effect of Porphyrin Ligands on the Regioselective Dehydrogenation versus Epoxidation of Olefins by Oxoiron(IV) Mimics of Cytochrome P450 Kumar D, Tahsini L, de Visser SP, Kang HY, Kim SJ, Nam W
11723 - 11733	Averaging Semiempirical NMR Chemical Shifts: Dynamic Effects on the Subpicosecond Time Scale Tuttle T
11734 - 11741	A Convergence Study of QM/MM Isomerization Energies with the Selected Size of the QM Region for Peptidic Systems Sumowski CV, Ochsenfeld C
11742 - 11749	Evaluation of Range-Separated Hybrid and Other Density Functional Approaches on Test Sets Relevant for Transition Metal-Based Homogeneous Catalysts Jimenez-Hoyos CA, Janesko BG, Scuseria GE
11750 - 11757	Non-Kekule N-Substituted m-Phenylenes: N-Centered Diradicals versus Zwitterions Amiri S, Schreiner PR
11758 - 11762	Vinyl Acetate Synthesis on Homogeneous and Heterogeneous Pd-Based Catalysts: A Theoretical Analysis on the Reaction Mechanisms Plata JJ, Garcia-Mota M, Braga AAC, Lopez N, Maseras F
11763 - 11771	Effects of Substrate, Protein Environment, and Proximal Ligand Mutation on Compound I and Compound 0 of Chloroperoxidase Lai WZ, Chen H, Cho KB, Shaik S
11772 - 11782	Accurate Potential Energy Surface and Calculated Spectroscopic Properties for CdH2 Isotopomers Sebald P, Oswald R, Botschwina P, Stoll H, Figgen D
11783 - 11792	Challenges in pK(a) Predictions for Proteins: The case of Asp213 in Human Proteinase 3 Hajjar E, Dejaegere A, Reuter N
11793 - 11800	Do Quantum Mechanical Energies Calculated for Small Models of Protein-Active Sites Converge? Hu LH, Eliasson J, Heimdal J, Ryde U
11801 - 11808	Thermochemistry of Pt-Fullerene Complexes: Semiempirical Study Voityuk AA
11809 - 11816	Intersystem Crossing and Characterization of Dark States in the Pyrimidine Nucleobases Uracil, Thymine, and 1-Methylthymine Etinski M, Fleig T, Marian CA
11817 - 11832	Hydrogen Abstraction by Chlorine Atom from Small Organic Molecules Containing Amino Acid Functionalities: An Assessment of Theoretical Procedures Taylor MS, Ivanic SA, Wood GPF, Easton CJ, Bacskay GB, Radom L
11833 - 11844	Metal-Phosphine Bond Strengths of the Transition Metals: A Challenge for DFT Minenkov Y, Occhipinti G, Jensen VR
11845 - 11855	A Variationally Computed T=300 K Line List for NH3 Yurchenko SN, Barber RJ, Yachmenev A, Thiel W, Jensen P, Tennyson J
11856 - 11865	DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations Kastner J, Carr JM, Keal TW, Thiel W, Wander A, Sherwood P
11866 - 11881	Automatized Parametrization of SCC-DFTB Repulsive Potentials: Application to Hydrocarbons Gaus M, Chou CP, Witek H, Elstner M
11882 - 11887	Molecular Mechanism of the Z/E-Photoisomerization of Hemithioindigo Hemistilbene Plotner J, Dreuw A
11888 - 11897	Binding of Organometallic Ruthenium(II) Anticancer Compounds to Nucleobases: A Computational Study Gossens C, Tavernelli I, Rothlisberger U
11898 - 11906	Local Hybrid Functionals with an Explicit Dependence on Spin Polarization Arbuznikov AV, Bahmann H, Kaupp M
11907 - 11918	Is the Photoinduced Isomerization in Retinal Protonated Schiff Bases a Single- or Double-Torsional Process? Szymczak JJ, Barbatti M, Lischka H
11919 - 11925	Direct Dynamics Study of Hydrogen-Transfer Isomerization of 1-Pentyl and 1-Hexyl Radicals Zheng JJ, Truhlar DG
11926 - 11937	O-2 Activation in a Dinuclear Fe(II)/EDTA Complex: Spin Surface Crossing As a Route to Highly Reactive Fe(IV)oxo Species Belanzoni P, Bernasconi L, Baerends EJ
11938 - 11948	Are Current Semiempirical Methods Better Than Force Fields? A Study from the Thermodynamics Perspective Seabra GD, Walker RC, Roitberg AE
11949 - 11953	The Accuracy of Geometries for Iron Porphyrin Complexes from Density Functional Theory Rydberg P, Olsen L
11954 - 11962	An Approach to Include the Effects of Diffuse Functions in Potential Energy Surface Calculations Huang XC, Schwenke DW, Lee TJ
11963 - 11973	Carbon on Platinum Substrates: From Carbidic to Graphitic Phases on the (111) Surface and on Nanoparticles Vines F, Neyman KM, Gorling A
11974 - 11983	Performance of Ab Initio and Density Functional Methods for Conformational Equilibria of CnH2n+2 Alkane Isomers (n=4-8) Gruzman D, Karton A, Martin JML
11984 - 11994	High Level QM/MM Modeling of the Formation of the Tetrahedral Intermediate in the Acylation of Wild Type and K73A Mutant TEM-1 Class A beta-Lactamase Hermann JC, Pradon J, Harvey JN, Mulholland AJ
11995 - 12012	Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons Falden HH, Falster-Hansen KR, Bak KL, Rettrup S, Sauer SPA
12013 - 12021	Estimating Regio and Stereoselectivity in [4+2] Cycloadditions of Vinyl-Substituted Cyclic Dienes with Maleic Anhydride Gayatri G, Sastry GN
12022 - 12027	alpha-CrCl2 under Pressure: Prediction of a Metallic Phase Transition Hermann A, Schwerdtfeger P
12028 - 12034	Parameterization and Validation of Solvation Corrected Atomic Radii Zuo CS, Wiest O, Wu YD
12035 - 12043	H/Br Exchange in BBr3 by HSiR3 (R = H, CH3, C2H5): Origin of DFT Failures to Describe a Seemingly Innocuous Reaction Barrier Rakow JR, Tullmann S, Holthausen MC
12044 - 12044	Calculated Raman Optical Activity Spectra of 1,6-Anhydro-beta-D-glucopyranose (vol 113, pg 8268, 2009) Luber S, Reiher M