Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.113, No.45 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (51 articles)

12339 - 12342	Tribute to Russell M. Pitzer Shavitt I
12343 - 12352	Autobiography of Russell M. Pitzer Pitzer RM
12353 - 12355	On the Ionization Energy of HfO Stoll H, Peterson KA, Merritt JM, Heaven MC
12356 - 12363	Resonant X-ray Enhancement of the Auger Effect in High-Z Atoms, Molecules, and Nanoparticles: Potential Biomedical Applications Pradhan AK, Nahar SN, Montenegro M, Yu Y, Zhang HL, Sur C, Mrozik M, Pitzer RM
12364 - 12369	Monte Carlo Simulations and Atomic Calculations for Auger Processes in Biomedical Nanotheranostics Montenegro M, Nahar SN, Pradhan AK, Huang K, Yu Y
12370 - 12379	Combustion Pathways of the Alkylated Heteroaromatics: Bond Dissociation Enthalpies and Alkyl Group Fragmentations Hayes CJ, Hadad CM
12380 - 12385	AunHgm Clusters: Mercury Aurides, Gold Amalgams, or van der Waals Aggregates? Zaleski-Ejgierd P, Pyykko P
12386 - 12395	Koopmans' Theorem in the Restricted Open-Shell Hartree-Fock Method. 1. A Variational Approach Plakhutin BN, Davidson ER
12396 - 12403	Solvatochromic Shifts of Uracil and Cytosine Using a Combined Multireference Configuration Interaction/Molecular Dynamics Approach and the Fragment Molecular Orbital Method Kistler KA, Matsika S
12404 - 12410	Ab Initio Characterization of C-6 Masso H, Senent ML
12411 - 12420	A Systematic Comparison of Second-Order Polarization Propagator Approximation and Equation-of-Motion Coupled Cluster Singles and Doubles C-C, C-N, N-N, C-H, and N-H Spin-Spin Coupling Constants Del Bene JE, Alkorta I, Elguero J
12421 - 12426	Electronic Structure and Chemical Bonding in the Lowest Electronic States of TcN Borin AC, Gobbo JP
12427 - 12432	The Unusual Solid-State Structure of Mercury Oxide: Relativistic Density Functional Calculations for the Group 12 Oxides ZnO, CdO, and HgO Biering S, Hermann A, Furthmuller J, Schwerdtfeger P
12433 - 12438	Site Disorder in Ice VII Arising from Hydrogen Bond Fluctuations Knight C, Singer SJ
12439 - 12446	The Hydrolysis Activity of Adenosine Triphosphate in Myosin: A Theoretical Analysis of Anomeric Effects and the Nature of the Transition State Yang Y, Cui Q
12447 - 12453	High-Accuracy Extrapolated ab Initio Thermochemistry of the Propargyl Radical and the Singlet C3H2 Carbenes Vazquez J, Harding ME, Gauss J, Stanton JF
12454 - 12460	Improved Embedding Ab Initio Model Potentials for Embedded Cluster Calculations Pascual JL, Barros N, Barandiaran Z, Seijo L
12461 - 12469	On the Validity of the Born-Oppenheimer Separation and the Accuracy of Diagonal Corrections in Anharmonic Molecular Vibrations Hirata S, Miller EB, Ohnishi Y, Yagi K
12470 - 12477	Dimetallocene Carbonyls of the Third-Row Transition Metals: The Quest for High-Order Metal-Metal Multiple Bonds Xu B, Li QS, Xie YM, King RB, Schaefer HF
12478 - 12484	Energy-Consistent Pseudopotentials for the 5d Elements-Benchmark Calculations for Oxides, Nitrides, and Pt-2 Spohn B, Goll E, Stoll H, Figgen D, Peterson KA
12485 - 12495	Solvent Effects in Chemical Processes. Water-Assisted Proton Transfer Reaction of Pterin in Aqueous Environment Jaramillo P, Coutinho K, Canuto S
12496 - 12503	Structure and Dynamics of the UO22+ Ion in Aqueous Solution: An Ab Initio QMCF MD Study Frick RJ, Hofer TS, Pribil AB, Randolf BR, Rode BM
12504 - 12511	Benchmarking Electronic Structure Calculations on the Bare UO22+ Ion: How Different are Single and Multireference Electron Correlation Methods? Real F, Gomes ASP, Visscher L, Vallet V, Eliav E
12512 - 12524	Spectroscopic Properties and Potential Energy Surfaces for Curium Hydrides: CmH2, CmH2+, CmH, and CmH+ Balasubramanian K, Cao ZJ
12525 - 12531	Density Functional Studies on the Complexation and Spectroscopy of Uranyl Ligated with Acetonitrile and Acetone Derivatives Schoendorff G, Windus TL, de Jong WA
12532 - 12540	Interfacial Electron Transfer in TiO2 Surfaces Sensitized with Ru(II)-Polypyridine Complexes Jakubikova E, Snoeberger RC, Batista VS, Martin RL, Batista ER
12541 - 12548	Chemical Bonding in the N-2 Molecule and the Role of the Quantum Mechanical Interference Effect Cardozo TM, Nascimento MAC
12549 - 12557	Relativistic Coupled Cluster (RCC) Computation of the Electric Dipole Moment Enhancement Factor of Francium Due to the Violation of Time Reversal Symmetry Mukherjee D, Sahoo BK, Nataraj HS, Das BP
12558 - 12565	Optical Spectroscopic Studies of Mononitrated Benzo[a]pyrenes Vyas S, Onchoke KK, Rajesh CS, Hadad CM, Dutta PK
12566 - 12572	Matrix Infrared Spectroscopic and Computational Investigation of Late Lanthanide Metal Hydride Species MHx(H-2)(y) (M = Tb-Lu, x=1-4, y=0-3) Wang XF, Andrews L, Infante I, Gagliardi L
12573 - 12581	Accurate Relativistic Small-Core Pseudopotentials for Actinides. Energy Adjustment for Uranium and First Applications to Uranium Hydride Dolg M, Cao XY
12582 - 12590	Study of the Mechanism of the N-CO Photodissociation in N,N-Dimethylformamide by Direct Trajectory Surface Hopping Simulations Eckert-Maksic M, Antol I
12591 - 12598	Energy Gaps in the 4f(13)5d(1) Manifold and Multiple Spontaneous Emissions in Yb2+-Doped CsCaBr3 Sanchez-Sanz G, Seijo L, Barandiaran Z
12599 - 12606	Gas-Phase Energetics of Actinide Oxides: An Assessment of Neutral and Cationic Monoxides and Dioxides from Thorium to Curium Marcalo J, Gibson JK
12607 - 12614	Four-Component Relativistic Coupled Cluster and Configuration Interaction Calculations on the Ground and Excited States of the RbYb Molecule Sorensen LK, Knecht S, Fleig T, Marian CM
12615 - 12625	Theoretical Study on the f-f Transition Intensities of Lanthanide Trihalide Systems Hatanaka M, Yabushita S
12626 - 12631	Assessment of the Accuracy of Shape-Consistent Relativistic Effective Core Potentials Using Multireference Spin-Orbit Configuration Interaction Singles and Doubles Calculations of the Ground and Low-Lying Excited States of U4+ and U5+ Beck EV, Brozell SR, Blaudeau JP, Burggraf LW, Pitzer RM
12632 - 12637	Configurations of Equivalent Electrons Taylor PR
12638 - 12644	Relativistic Double-Zeta, Triple-Zeta, and Quadruple-Zeta Basis Sets for the 4s, 5s, 6s, and 7s Elements Dyall KG
12645 - 12654	Bonding in CIFn (n=1-7) Molecules: Further Insight into the Electronic Structure of Hypervalent Molecules and Recounted Pair Bonds Chen L, Woon DE, Dunning TH
12655 - 12662	Interactions of Dimethylsulfoxide with a Dipalmitoylphosphatidylcholine Monolayer Studied by Vibrational Sum Frequency Generation Chen XK, Allen HC
12663 - 12674	O(P-3) + C2H4 Potential Energy Surface: Study at the Multireference Level West AC, Kretchmer JS, Sellner B, Park K, Hase WL, Lischka H, Windus TL
12675 - 12685	Theoretical Study on the Reaction of Ground State Cyano Radical with Propylene in Titan's Atmosphere Huang CH, Kaiser RI, Chang AHH
12686 - 12693	Photodynamics Simulations of Thymine: Relaxation into the First Excited Singlet State Szymczak JJ, Barbatti M, Hoo JTS, Adkins JA, Windus TL, Nachtigallova D, Lischka H
12694 - 12699	Identifying the Molecular Origin of Global Warming Bera PP, Francisco JS, Lee TJ
12700 - 12705	Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method Mitric R, Werner U, Wohlgemuth M, Seifert G, Bonacic-Koutecky V
12706 - 12714	Diffusion Monte Carlo Approaches for Evaluating Rotationally Excited States of Symmetric Top Molecules: Application to H3O+ and D3O+ Petit AS, Mccoy AB
12715 - 12723	Performance Optimization of Tensor Contraction Expressions for Many-Body Methods in Quantum Chemistry Hartono A, Lu QD, Henretty T, Krishnamoorthy S, Zhang HJ, Baumgartner G, Bernholdt DE, Nooijen M, Pitzer R, Ramanujam J, Sadayappan P
12724 - 12728	Electronic Spectroscopy of UO2Cl2 Isolated in Solid Ar Jin J, Gondalia R, Heaven MC
12729 - 12740	Large-Scale Parallel Uncontracted Multireference-Averaged Quadratic Coupled Cluster: The Ground State of the Chromium Dimer Revisited Muller T
12741 - 12747	Evaluation of the Spin-Orbit Interaction within the Graphically Contracted Function Method Brozell SR, Shepard R