Annual Reports in Computational Chemistry

Quantum Chemistry (Section A) 1. Prediction of Thermochemical Properties Across the Periodic Table: A Review of Correlation Consistent Composite Approach (ccCA) Strategies and Applications Charles Peterson, Deborah A. Penchoff and Angela K. Wilson 2. The Impact of Larger Basis Sets and Explicitly Correlated Coupled Cluster Theory on the Feller-Peterson-Dixon Composite Method David Feller, Kirk A. Peterson and David A. Dixon

New Theories of Bonding (Section B) 3. Recoupled Pair Bonding: Unifying the Theory of Valence for the Main Group Elements Thom H. Dunning, Jr., David E. Woon, Lu. T. Xu, Tyler Y. Takeshita, Beth A. Lindquist and Jeff Leiding

Geochemistry (Section C) 4. Computational Isotope Geochemistry James R. Rustad

Nanoparticles (Section D) 5. Computer Simulation and Modeling Techniques in the Study of Nanoparticle-Membrane Interactions Zhenpeng Ge and Yi Wang

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3c-4e bonds; Ab initio; Basis sets; ccCA; Coarse-grained simulation; Composite methods; Composite; Continuum modeling; Correlated molecular orbital theory; Coupled cluster theory; Dissipative particle dynamics; Electronic structure; First row anomaly; Generalized Valence Bond; Harmonic vibrational frequencies; High accuracy; Hybrid orbitals; Isotope exchange equilibria; Isotope fractionation factors; Molecular dynamics; Nanoparticle-membrane interactions; Paleoclimate; Recoupled pair bond dyads; Recoupled pair bonds; Reduced partition function ratio; Second-order MA?ller-Plesset theory; Spectroscopic properties; Thermochemical; Thermochemistry; Valence; Zero point energy