Dispersion-Corrected DFT Methods for Applications in Nuclear Magnetic Resonance Crystallography
Holmes, Sean T, Vojvodin, Cameron S, Schurko, Robert W
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.12.2020)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.12.2020)
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Journal Article
Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP)
Peach, Austin A., Fleischer, Carl H., Levin, Kirill, Holmes, Sean T., Sanchez, Jazmine E., Schurko, Robert W.
Published in CrystEngComm (09.09.2024)
Published in CrystEngComm (09.09.2024)
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Journal Article
Chemical Shift Tensors of Cimetidine Form A Modeled with Density Functional Theory Calculations: Implications for NMR Crystallography
Holmes, Sean T, Engl, Olivia G, Srnec, Matthew N, Madura, Jeffry D, Quiñones, Rosalynn, Harper, James K, Schurko, Robert W, Iuliucci, Robbie J
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.04.2020)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.04.2020)
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Journal Article
Multi-component crystals containing urea: mechanochemical synthesis and characterization by Cl solid-state NMR spectroscopy and DFT calculations
Vojvodin, Cameron S, Holmes, Sean T, Watanabe, Lara K, Rawson, Jeremy M, Schurko, Robert W
Published in CrystEngComm (05.04.2022)
Published in CrystEngComm (05.04.2022)
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Journal Article
In Situ Characterization of Waters of Hydration in a Variable-Hydrate Active Pharmaceutical Ingredient Using 35Cl Solid-State NMR and X‑ray Diffraction
Hirsh, David A, Holmes, Sean T, Chakravarty, Paroma, Peach, Austin A, DiPasquale, Antonio G, Nagapudi, Karthik, Schurko, Robert W
Published in Crystal growth & design (04.12.2019)
Published in Crystal growth & design (04.12.2019)
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Journal Article
On the use of frequency-swept pulses and pulses designed with optimal control theory for the acquisition of ultra-wideline NMR spectra
Altenhof, Adam R., Lindquist, Austin W., Foster, Lucas D.D., Holmes, Sean T., Schurko, Robert W.
Published in Journal of magnetic resonance (1997) (01.12.2019)
Published in Journal of magnetic resonance (1997) (01.12.2019)
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Journal Article
An unusual ionic cocrystal of ponatinib hydrochloride: characterization by single-crystal X-ray diffraction and ultra-high field NMR spectroscopy
Stirk, Alexander J, Holmes, Sean T, Souza, Fabio E. S, Hung, Ivan, Gan, Zhehong, Britten, James F, Rey, Allan W, Schurko, Robert W
Published in CrystEngComm (27.02.2024)
Published in CrystEngComm (27.02.2024)
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Journal Article
Structure and bonding in rhodium coordination compounds: a 103Rh solid-state NMR and relativistic DFT study
Holmes, Sean T, Schönzart, Jasmin, Philips, Adam B, Kimball, James J, Termos, Sara, Altenhof, Adam R, Xu, Yijue, O'Keefe, Christopher A, Autschbach, Jochen, Schurko, Robert W
Published in Chemical science (Cambridge) (07.02.2024)
Published in Chemical science (Cambridge) (07.02.2024)
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Journal Article
Structure and bonding in rhodium coordination compounds: a 103 Rh solid-state NMR and relativistic DFT study
Holmes, Sean T, Schönzart, Jasmin, Philips, Adam B, Kimball, James J, Termos, Sara, Altenhof, Adam R, Xu, Yijue, O'Keefe, Christopher A, Autschbach, Jochen, Schurko, Robert W
Published in Chemical science (Cambridge) (07.02.2024)
Published in Chemical science (Cambridge) (07.02.2024)
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Journal Article