Front Cover; ANNUAL REPORTS IN COMPUTATIONALCHEMISTRY; ANNUAL REPORTS IN COMPUTATIONALCHEMISTRY; Copyright; Contents; CONTRIBUTORS; Preface; Section A Quantum Chemistry; One -- Prediction of Thermochemical Properties Across the Periodic Table: A Review of the correlation consistent Com ... ; 1. INTRODUCTION TO THE CCCA METHODOLOGY; 2. CCCA FUNDAMENTALS; 3. CCCA VARIANTS; 3.1 Extension of ccCA to 3d Transition Metal Systems: ccCA-TM; 3.2 relativistic-pseudopotential Approach: rp-ccCA; 3.3 Inclusion of Multireference Character: MR-ccCA and ccCA-CC(2,3).
3.4 Application to Larger Chemical Systems: ONIOM-ccCA3.5 Methods to Decrease the Computational Cost: RI-ccCA and ccCA-F12; 3.6 Prediction of Solvation Effects: Solv-ccCA; 3.7 Description of Heavy Element Chemistry in the f-Block; 4. APPLICATION OF CCCA ACROSS THE PERIODIC TABLE; 5. CONCLUSIONS; ACKNOWLEDGMENTS; REFERENCES; Two -- The Impact of Larger Basis Sets and Explicitly Correlated Coupled Cluster Theory on the Feller-Peterson-Dixon ... ; 1. INTRODUCTION; 2. SUMMARY OF THE FPD APPROACH; 3. RESULTS FROM STANDARD COUPLED CLUSTER METHODS WITH LARGER BASIS SETS; 3.1 Atomization Energies.
3.2 Adiabatic Electron Affinities3.3 Adiabatic Ionization Energies; 3.4 Miscellaneous Spectroscopic Properties; 4. COMPARISONS WITH EXPLICITLY CORRELATED COUPLED CLUSTER METHODS; 5. CONCLUSION; ACKNOWLEDGMENTS; REFERENCES; Section B New Theories of Bonding; Three -- Recoupled Pair Bonding: Unifying the Theory of Valence for the Main Group Elements; 1. INTRODUCTION; 2. GENERALIZED VALENCE BOND THEORY; 3. THE CFN AND SFN SERIES; 3.1 Ground and First Excited States of the CF and SF Molecules; 3.2 Ground and First Excited States of the CF2 and SF2 Molecules; 3.3 Ground States of CF3 and SF3.
3.4 Ground States of CF4 and SF43.5 Beyond SF4; 3.6 Other Late Main Group Compounds; 4. ADDITIONAL OCCURRENCES OF RECOUPLED PAIR BONDING; 4.1 Edge Inversion in Heavily Fluorinated Phosphorus Compounds; 4.2 Reactions of Organic Sulfur Species with Molecular Fluorine; 4.3 Dimerization of SF2; 4.4 Differences in First and Second Row Valence Isoelectronic Species; 5. SUMMARY; ACKNOWLEDGMENTS; REFERENCES; Section C Geochemistry; Four -- Computational Isotope Geochemistry; 1. INTRODUCTION; 2. OVERVIEW OF ELECTRONIC STRUCTURE THEORY FOR IFF CALCULATIONS ESPECIALLY FOR GEOCHEMICAL APPLICATIONS.
3. THE VIBRATIONAL EIGENVALUE PROBLEM4. ISOTOPE EXCHANGE EQUILIBRIA; 5. QUALITATIVE INSIGHTS; 6. QUANTITATIVE ESTIMATES; 7. CALCULATING THE 11B-10B ISOTOPE FRACTIONATION FACTOR FOR B(OH)3(AQ) AND B(OH)4-(AQ)-A SPECIFIC EXAMPLE; 8. RELATIONSHIP TO EMPIRICAL ESTIMATES; 9. BEYOND THE HARMONIC APPROXIMATION; 10. KINETIC ISOTOPE EFFECTS; REFERENCES; Section D Nanoparticles; Five -- Computer Simulation and Modeling Techniques in the Study of Nanoparticle-Membrane Interactions; 1. INTRODUCTION; 1.1 Nanoparticles in Computational Studies; 1.2 The Cellular Entry of Nanoparticles.
