Publications and Scientific Activities

2021

1. Nutraceuticals in Bulk and Dosage Forms: Analysis by 35Cl and 14N Solid-State {NMR} and {DFT} Calculations Holmes, S.; Hook, J.M.; Schurko, R.W. Molecular Pharmaceutics, In, press (2021)
2. Quadrupolar SSNMR Spectroscopy of Pharmaceuticals and Nutraceuticals Holmes, S.T. Peach, A.A.; Vojvodin, C.S.; Hook, J.M.; and Schurko, R.W. 62nd Experimental NMR Conference Mar. 29-31 (2021)
3. DFT/ZORA calculations of cadmium and platinum magnetic shielding tensors Holmes, S.T.; and Schurko, R.W. UPAC CCCE 2021 - 48th World Chemistry Congress & 104th Canadian Chemistry Conference and Exhibition, Virtual Conference Aug. 15-20 (2021)
4. A Crystal Structure Prediction Method Based on Solid-State NMR of Quadrupolar Nuclei Peach, A.A.; Fleischer III, C.H.; Levin, K.; Holmes, S.T.; and Schurko, R.W. Small Molecule NMR (SMASH) Conference, Virtual Conference Florida, United States Aug. 30-Sep. 2 (2021)
5. Crystal Structure Prediction Using 35Cl Electric Field Gradient Tensors Fleischer III, C.H.; Peach, A.A.; Levin, K.; Holmes, S.T. and Schurko, R.W. 49th Southeastern Magnetic Resonance Conference (SEMRC), Virtual Conference Florida, United States Oct. 22-24 (2021)
6. Synthesis, Characterization, and NMR Crystallography of Multi-Component Crystals of Urea Vojvodin, C.S.; Holmes, S.T.; Watanabe, L.; Rawson, J.M.; and Schurko, R.W. 49th Southeastern Magnetic Resonance Conference (SEMRC), Virtual Conference Oct. 22-24 (2021)

2020

1. Chemical Shift Tensors of Cimetidine Form A Modeled with Density Functional Theory Calculations: Implications for NMR Crystallography Holmes, S.; Engl, O.G.; Srnec, M.N.; Madura, J.D.; Quinones, R.; Harper, J.K.; Schurko, R.W.; Iuliucci, R.J. Journal of Physical Chemistry A, 124, 3109-3119 (2020)
2. Dispersion-Corrected DFT Methods for Applications in NMR Crystallography Holmes, S.; Vojvodin, C.; Schurko, R.W. Journal of Physical Chemistry A, 124, 10312-10323 (2020)

2019

1. In Situ Characterization of Waters of Hydration in a Variable-Hydrate Active Pharmaceutical Ingredient using 35Cl Solid-State NMR and X-ray Diffraction Hirsh, D.A.; Holmes, S.T.; Chakravarty, P.; Peach, A.A.; DiPasquale, A.; Nagapudi, K.; Schurko, R. Crystal Growth and Design, 12, 7349-7362 (2019)
2. Frequency-Swept Pulses and Pulses Designed with Optimal Control Theory for Ultra-Wideline NMR Spectroscopy Altenhof, A.R.; Lindquist, A.W.; Foster, L.D.D.; Holmes, S.T. and Schurko, R.W. 48th Southeast Magnetic Resonance Conference (SEMRC) Gainesville, Florida, United States Oct. 26 (2019)
3. Solid-state NMR investigations of active pharmaceutical ingredients and multi-component crystals formed by mechanochemical syntheses Holmes, S.T., Peach, A.A., Vojvodin, C.S., Abdulla, L.M., and Schurko, R.W. Eastern Analytical Symposium and Exposition Nov. 18–20, 2019 Princeton, New Jersey, United States Nov. 18–20 (2019)
4. Mechanochemical Synthesis of HCl API Multi-Component Crystals and their Structural Refinement and Elucidation Using 35Cl SSNMR and Dispersion-Corrected DFT Calculations. Peach, A.A.; Purdie, J.P.; Holmes, S.T. and Schurko, R.W. 48th Southeast Magnetic Resonance Conference (SEMRC) Gainesville, Florida, United States October 25-27 (2019)
5. DFT/ZORA calculations of Cd and Pt magnetic shielding tensors Holmes, S.T. and Schurko, R.W. 48th Southeast Magnetic Resonance Conference (SEMRC) Gainesville, Florida, United States October 25-27 (2019)
6. New Pulse Sequences for Ultra-Wideline NMR Spectroscopy Altenhof, A.R.; Lindquist, A.W.; Foster, L.D.D.; Holmes, S.T. and Schurko, R.W. 2019 Gateway NMR Meeting Ann Arbor, Michigan, United States Sep. 21-22 (2019)