Submissions from 2008
Efficient and Accurate Characterization of the Bergman Cyclization for an Expanded Substructure of Esperamicin A1, George C. Shields, Edward C. Sherer, Karl N. Kirschner, Frank C. Pickard IV, Chantelle Rein, and Steven Feldgus
Submissions from 2007
In search of CS2(H2O)n = 1–4 clusters, George C. Shields, Karl N. Kirschner, Gregory M. Hartt, and Timothy M. Evans
Computational Design and Experimental Discovery of an Anti-estrogenic Peptide Derived from Alpha-Fetoprotein, George C. Shields, Karl N. Kirschner, Katrina W. Lexa, Amanda M. Salisburg, Katherine A. Alser, Leroy Joseph, Thomas T. Andersen, James A. Bennett, and Herbert I. Jacobsen
The Search for Low Energy Conformational Families of Small Peptides: Searching for Active Conformations of Small Peptides in the Absence of a Known Receptor, George C. Shields, Katrina W. Lexa, Katherine A. Alser, Amanda M. Salisburg, Damien J. Ellens, Lorena Hernandez, Sam J. Bono, Heather C. Michael, Jennifer R. Derby, Jaime J. Skiba, Steven Feldgus, and Karl N. Kirschner
Submissions from 2006
Do Hydroxyl Radical−Water Clusters, OH(H2O)n, n = 1−5, Exist in the Atmosphere?, George C. Shields, Marco A. Allodi, Meghan E. Dunn, Jovan Livada, and Karl N. Kirschner
Exploration of the Potential Energy Surfaces, Prediction of Atmospheric Concentrations, and Prediction of Vibrational Spectra for the HO2···(H2O)n (n = 1−2) Hydrogen Bonded Complexes, George C. Shields, Kristin S. Alongi, Theodore S. Dibble, and Karl N. Kirschner
Prediction of Accurate Anharmonic Experimental Vibrational Frequencies for Water Clusters, (H2O)n, n = 2−5, George C. Shields, Meghan E. Dunn, Timothy M. Evans, and Karl N. Kirschner
CCSD(T), W1, and other model chemistry predictions for gas-phase deprotonation reactions, George C. Shields, Frank C. Pickard IV, Daniel R. Griffith, Skylar J. Ferrara, Matthew D. Liptak, and Karl N. Kirschner
Ortho Effect in the Bergman Cyclization: Electronic and Steric Effects in Hydrogen Abstraction by 1-Substituted Naphthalene 5,8-Diradicals, George C. Shields, Frank C. Pickard IV, Rebecca L. Shepherd, Amber E. Gillis, Meghan E. Dunn, Steven Feldgus, Karl N. Kirschner, Mariappan Manoharan, and Igor V. Alabugin
Submissions from 2005
Global Search for Minimum Energy (H2O)n Clusters, n = 3−5, George C. Shields, Mary Beth Day, and Karl N. Kirschner
Pople's Gaussian-3 model chemistry applied to an investigation of (H2O)8 water clusters, George C. Shields, Mary Beth Day, and Karl N. Kirschner
Comparison of density functional theory predictions of gas-phase deprotonation data, George C. Shields and Matthew D. Liptak
Comparison of Model Chemistry and Density Functional Theory Thermochemical Predictions with Experiment for Formation of Ionic Clusters of the Ammonium Cation Complexed with Water and Ammonia; Atmospheric Implications, George C. Shields, Frank C. Pickard IV, and Meghan E. Dunn
Comparison of CBS-QB3, CBS-APNO, G2, and G3 thermochemical predictions with experiment for formation of ionic clusters of hydronium and hydroxide ions complexed with water, George C. Shields, Frank C. Pickard IV, Emma K. Pokon, and Matthew D. Liptak
First-principle studies of intermolecular and intramolecular catalysis of protonated cocaine, George C. Shields, Chang-Guo Zhan, Shi-Xian Deng, Jaime G. Skiba, Beth A. Hayes, Sarah M. Tschampel, and Donald W. Landry
Submissions from 2004
The ability of the Gaussian-2, Gaussian-3, Complete Basis Set–QB3, and Complete Basis Set–APNO model chemistries to model the geometries of small water clusters, George C. Shields, Meghan E. Dunn, and Emma K. Pokon
Thermodynamics of Forming Water Clusters at Various Temperatures and Pressures by Gaussian-2, Gaussian-3, Complete Basis Set-QB3, and Complete Basis Set-APNO Model Chemistries; Implications for Atmospheric Chemistry, George C. Shields, Meghan E. Dunn, and Emma K. Pokon
Article Accurate Experimental Values for the Free Energies of Hydration of H+, OH-, and H3O+, George C. Shields and Matthew W. Palascak
Submissions from 2002
Absolute pKa Determinations for Substituted Phenols, George C. Shields, Matthew D. Liptak, Kevin C. Gross, Paul G. Seybold, and Steven Feldgus
Submissions from 2001
An ONIOM Study of the Bergman Reaction: A Computationally Efficient and Accurate Method for Modeling the Enediyne Anticancer Antibiotics, George C. Shields and Steven Feldgus
Accurate pKa Calculations for Carboxylic Acids Using Complete Basis Set and Gaussian-n Models Combined with CPCM Continuum Solvation Methods”, George C. Shields and Matthew D. Liptak
Experimentation with different thermodynamic cycles used for pKa calculations on carboxylic acids using Complete Basis Set and Gaussian-n Models combined with CPCM Continuum Solvation Methods, George C. Shields and Matthew D. Liptak
Comparison of CBS-QB3, CBS-APNO, and G3 predictions of gas phase deprotonation data, George C. Shields, Emma K. Pokon, Matthew D. Liptak, and Steven Feldgus
Further Quantum Mechanical Evidence that Difluorotoluene does not Hydrogen Bond, George C. Shields, Edward C. Sherer, and Sam J. Bono
Accurate relative pKa calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods, George C. Shields, Ann Marie Toth, Matthew D. Liptak, and Danielle L. Phillips