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Efficient and accurate characterization of the Bergman cyclization for several enediynes including an expanded substructure of esperamicin A1 (2008)

Sherer, Edward C. ; Kirschner, Karl N. ; Pickard, Frank C. ; Rein, Chantelle ; Feldgus, Steven ; Shields, George C.

Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects (2019)

Krämer, Andreas ; Pickard, Frank C. ; Huang, Jing ; Venable, Richard M. ; Simmonett, Andrew C. ; Reith, Dirk ; Kirschner, Karl N. ; Pastor, Richard W. ; Brooks, Bernard R.

Ortho effect in the Bergman cyclization: electronic and steric effects in hydrogen abstraction by 1-substituted naphthalene 5,8-diradicals (2006)

Pickard, Frank C. ; Shepherd, Rebecca L. ; Gillis, Amber E. ; Dunn, Meghan E. ; Feldgus, Steven ; Kirschner, Karl N. ; Shields, George C. ; Manoharan, Mariappan ; Alabugin, Igor V.

CCSD(T), W1, and other model chemistry predictions for gas-phase deprotonation reactions (2006)

Pickard, Frank C. ; Griffith, Daniel R. ; Ferrara, Skylar J. ; Liptak, Matthew D. ; Kirschner, Karl N. ; Shields, George C.

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