Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.114, No.33 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (50 articles)

8489 - 8489	Tribute to Klaus Ruedenberg Xantheas SS, Gordon MS
8490 - 8504	Autobiography of Klaus Ruedenberg Ruedenberg K
8505 - 8516	Extrapolation to the Complete Basis Set Limit without Counterpoise. The Pair Potential of Helium Revisited Varandas AJC
8517 - 8520	Platinum-Assisted Isomerization of 1-Methylenehydrazine into 1-Carbenehydrazine Kohler B, Lorenz IP, Klapotke TM
8521 - 8528	Modified Regional Self-Interaction Correction Method Based on the Pseudospectral Method Nakata A, Tsuneda T, Hirao K
8529 - 8535	Chemical Bonding in Transition Metal Complexes with Beryllium Ligands [(PMe3)(2)M-BeCl2], [(PMe3)(2)M-BeClMe], and [(PMe3)(2)M-BeMe2] (M = Ni, Pd, Pt) Parameswaran P, Frenking G
8536 - 8572	Electronic Structure and Bonding of the Early 3d-Transition Metal Diatomic Oxides and Their Ions: ScO0,+/-, TiO0,+/-, CrO0,+/-, and MnO0,+/- Miliordos E, Mavridis A
8573 - 8580	Valence Bond Structures for Three-Electron Three-Center and Four-Electron Three-Center Bonding Units: Some Further Examples Harcourt RD
8581 - 8590	Theoretical Analysis of the Resonance Assisted Hydrogen Bond Based on the Combined Extended Transition State Method and Natural Orbitals for Chemical Valence Scheme Kurczab R, Mitoraj MP, Michalak A, Ziegler T
8591 - 8600	A Multireference Coupled-Cluster Study of Electronic Excitations in Furan and Pyrrole Li XZ, Paldus J
8601 - 8612	The Range of Electron Correlation between Localized Molecular Orbitals. A Full Configuration Interaction Analysis for the NCCN Molecule Bytautas L, Ruedenberg K
8613 - 8617	Ab Initio Molecular Dynamics Study of the Reaction between Th+ and H2O Zhou J, Schlegel HB
8618 - 8624	Metalla-Cope Rearrangements: Bridging Organic and Inorganic Chemistry Greer EM, Hoffmann R
8625 - 8630	Quantum Chemical Characterization of the (X)over-tilde((I)A'), (a)over-tilde((3)A'') and (A)over-tilde((1)A'') States of CHBr and CHI and Computed Heats of Formation for CHI and CI Bacskay GB
8631 - 8643	One-Electron Electron-Molecule Potentials Consistent with ab Initio Moller-Plesset Theory Simons J
8644 - 8657	Improved Design of Orbital Domains within the Cluster-in-Molecule Local Correlation Framework: Single-Environment Cluster-in-Molecule Ansatz and Its Application to Local Coupled-Cluster Approach with Singles and Doubles Li W, Piecuch P
8658 - 8664	Are Anion/pi Interactions Actually a Case of Simple Charge-Dipole Interaction? Wheeler SE, Houk KN
8665 - 8675	Predicting Accurate Electronic Excitation Transfer Rates via Marcus Theory with Boys or Edmiston-Ruedenberg Localized Diabatization Subotnik JE, Vura-Weis J, Sodt AJ, Ratner MA
8676 - 8679	Ultrafast Charge Migration Following Valence Ionization of 4-Methylphenol: Jumping over the Aromatic Ring Kuleff AI, Lunnemann S, Cederbaum LS
8680 - 8686	Computational Study on Nitronium and Nitrosonium Oxalate: Potential Oxidizers for Solid Rocket Propulsion? Gokcmar E, Klapotke TM, Kramer MP
8687 - 8696	Electronic Structure Analysis of the Ground-State Potential Energy Curve of Be-2 Schmidt MW, Ivanic J, Ruedenberg K
8697 - 8704	Absolutely Local Occupied and Excited Molecular Orbitals in the Third-Order Single Excitation Perturbation Theory for Molecular Interaction Iwata S
8705 - 8712	Effective Fragment Molecular Orbital Method: A Merger of the Effective Fragment Potential and Fragment Molecular Orbital Methods Steinmann C, Fedorov DG, Jensen JH
8713 - 8729	A Straightforward Method of Analysis for Direct Quantum Dynamics: Application to the Photochemistry of a Model Cyanine Allan CSM, Lasorne B, Worth GA, Robb MA
8730 - 8741	Interaction Electric Hyperpolarizability Effects in Weakly Bound H2O center dot center dot center dot Rg (Kg = He, Ne, Ar, Kr and Xe) Complexes Haskopoulos A, Maroulis G
8742 - 8753	Systematic Study of the Embedding Potential Description in the Fragment Molecular Orbital Method Fedorov DG, Slipchenko LV, Kitaura K
8754 - 8763	Influence of Atoms-in-Molecules Methods on Shared-Electron Distribution Indices and Domain-Averaged Fermi Holes Bultinck P, Cooper DL, Ponec R
8764 - 8771	EOMCC, MRPT, and TDDFT Studies of Charge Transfer Processes in Mixed-Valence Compounds: Application to the Spiro Molecule Glaesemann KR, Govind N, Krishnamoorthy S, Kowalski K
8772 - 8777	On the Ordering of Orbital Energies in High-Spin ROHF Glaesemann KR, Schmidt MW
8778 - 8785	Photodynamics of Azomethane: A Nonadiabatic Surface-Hopping Study Sellner B, Ruckenbauer M, Stambolic I, Barbatti M, Aquino AJA, Lischka H
8786 - 8792	Model Core Potential and All-Electron Studies of Molecules Containing Rare Gas Atoms Fitzsimmons A, Mori H, Miyoshi E, Klobukowski M
8793 - 8797	Kinetic and Equilibrium Lithium Acidities of Arenes: Theory and Experiment Streitwieser A, Shah K, Reyes JR, Zhang XY, Davis NR, Wu EC
8798 - 8805	Interference Effect and the Nature of the pi-Bonding in 1,3-Butadiene Cardozo TM, Freitas GN, Nascimento MAC
8806 - 8816	Multireference Correlation Consistent Composite Approach [MR-ccCA]: Toward Accurate Prediction of the Energetics of Excited and Transition State Chemistry Oyedepo GA, Wilson AK
8817 - 8823	ORMAS-SCF Study of Silicon (100) Surface Clusters Roskop L, Gordon MS
8824 - 8830	Solvation of the Excited States of Chromophores in Polarizable Environment: Orbital Relaxation versus Polarization Slipchenko LV
8831 - 8836	Multireference Generalized Van Vleck Perturbation Theory (GVVPT2) Study of the NCO plus HCNO Reaction: Insight into Intermediates Mbote YEB, Khait YG, Hardel C, Hoffmann MR
8837 - 8844	Theoretical Investigations of Geometry, Electronic Structure and Stability of UO6: Octahedral Uranium Hexoxide and Its Isomers Xiao H, Hu HS, Schwarz WHE, Li J
8845 - 8851	Recoup led Pair Bonding in PFn (n=1-5) Woon DE, Dunning TH
8852 - 8857	A Coupled Cluster Benchmark Study of the Electronic Spectrum of the Allyl Radical Mach TJ, King RA, Crawford TD
8858 - 8863	TDDFT Investigation of Surface-Enhanced Raman Scattering of HCN and CN-on Ag-20 Brewer KE, Aikens CM
8864 - 8872	Theoretical Investigation of the Binding Process of Corannulene on a Cu(111) Surface Zoppi L, Garcia A, Baldridge KK
8873 - 8877	Second-Order Many-Body Perturbation Study of Solid Hydrogen Fluoride Sode O, Hirata S
8878 - 8883	Efficient Construction of Nonorthogonal Localized Molecular Orbitals in Large Systems Cui GL, Fang WH, Yang WT
8884 - 8895	How Ambiguous Is the Local Kinetic Energy? Anderson JSM, Ayers PW, Hernandez JIR
8896 - 8901	Trifluorophosphine as a Bridging Ligand in Homoleptic Binuclear Nickel Complexes Yang HQ, Li QS, Xie YM, King RB, Schaefer HF
8902 - 8912	Gas Phase Computational Studies on the Competition between Nitrite and Water Ligands in Uranyl Complexes Schoendorff G, de Jong WA, Gordon MS, Windus TL
8913 - 8922	An Alternative Hierarchy of Electron Correlation beyond the Electron Pair Approximation Kutzelnigg W
8923 - 8931	Analysis of Bonding Patterns in the Valence Isoelectronic Series O-3, S-3, SO2, and OS2 in Terms of Oriented Quasi-Atomic Molecular Orbitals Glezakou VA, Elbert ST, Xantheas SS, Ruedenberg K
8932 - 8932	Valence Bond Structures for Three-Electron Three-Center and Four-Electron Three-Center Bonding Units Some Further Examples (vol 60, pg 553, 1996) Harcourt RD