23 results on '"Sherrill, C. David"'
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2. Buckyplates and Buckybowls: Examining the Effects of Curvature on π–π Interactions
3. Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal−Salens: The M06 Suite of Functionals and the d4-Metals
4. Accurately Characterizing the π−π Interaction Energies of Indole−Benzene Complexes
5. Potential Energy Curves for Cation−π Interactions: Off-Axis Configurations Are Also Attractive
6. An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S
7. Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal−Salens: The d6-Metals
8. Effects of Heteroatoms on Aromatic π−π Interactions: Benzene−Pyridine and Pyridine Dimer
9. Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal−Salens: The d2-Metals
10. Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal−Salens: The 3d0-Metals
11. Ab Initio Thermochemistry of the Hydrogenation of Hydrocarbon Radicals Using Silicon-, Germanium-, Tin-, and Lead-Substituted Methane and Isobutane
12. High-Level ab Initio Studies of Hydrogen Abstraction from Prototype Hydrocarbon Systems
13. Aliphatic C−H/π Interactions: Methane−Benzene, Methane−Phenol, and Methane−Indole Complexes
14. High-Accuracy Quantum Mechanical Studies of π−π Interactions in Benzene Dimers
15. Beyond the Benzene Dimer: An Investigation of the Additivity of π−π Interactions
16. Estimates of the ab Initio Limit for Sulfur−π Interactions: The H2S−Benzene Dimer
17. Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations
18. A Comparison of One-Particle Basis Set Completeness, Higher-Order Electron Correlation, Relativistic Effects, and Adiabatic Corrections for Spectroscopic Constants of BH, CH+, and NH
19. Unexpected Substituent Effects in Face-to-Face π-Stacking Interactions
20. An Assessment of the Accuracy of Multireference Configuration Interaction (MRCI) and Complete-Active-Space Second-Order Perturbation Theory (CASPT2) for Breaking Bonds to Hydrogen
21. The Equilibrium Geometry, Harmonic Vibrational Frequencies, and Estimated ab Initio Limit for the Barrier to Planarity of the Ethylene Radical Cation
22. The Theoretical Prediction of Molecular Radical Species: a Systematic Study of Equilibrium Geometries and Harmonic Vibrational Frequencies
23. X̃ 1A1, ã 3B1, Ã 1B1, and B̃ 1A1 Electronic States of
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