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Sean Holmes - Publications

Affiliations: 
2011-2017 Chemistry and Biochemistry University of Delaware, Newark, DE, United States 
 2017- Chemistry University of Windsor, Windsor, Canada 
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19 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Holmes ST, Boley CM, Dewicki A, Gardner ZT, Vojvodin CS, Iuliucci RJ, Schurko RW. Carbon-13 chemical shift tensor measurements for nitrogen-dense compounds. Magnetic Resonance in Chemistry : Mrc. 62: 179-189. PMID 38230444 DOI: 10.1002/mrc.5422  0.433
2023 Holmes ST, Schönzart J, Philips AB, Kimball JJ, Termos S, Altenhof AR, Xu Y, O'Keefe CA, Autschbach J, Schurko RW. Structure and bonding in rhodium coordination compounds: a Rh solid-state NMR and relativistic DFT study. Chemical Science. 15: 2181-2196. PMID 38332836 DOI: 10.1039/d3sc06026h  0.371
2021 Holmes ST, Hook JM, Schurko RW. Nutraceuticals in Bulk and Dosage Forms: Analysis by Cl and N Solid-State NMR and DFT Calculations. Molecular Pharmaceutics. PMID 34792373 DOI: 10.1021/acs.molpharmaceut.1c00708  0.331
2020 Holmes ST, Vojvodin CS, Schurko RW. Dispersion-Corrected DFT Methods for Applications in Nuclear Magnetic Resonance Crystallography. The Journal of Physical Chemistry. A. PMID 33259216 DOI: 10.1021/acs.jpca.0c06372  0.429
2020 Holmes ST, Engl OG, Srnec MN, Madura JD, Quiñones R, Harper JK, Schurko RW, Iuliucci RJ. Chemical Shift Tensors of Cimetidine Form A Modeled with DFT Calculations: Implications for NMR Crystallography. The Journal of Physical Chemistry. A. PMID 32233483 DOI: 10.1021/Acs.Jpca.0C00421  0.499
2019 Bai S, Quinn CM, Holmes ST, Dybowski C. High-Resolution C and Ca Solid-State NMR and Computational Studies of the Ethylene Glycol Solvate of Atorvastatin Calcium. Magnetic Resonance in Chemistry : Mrc. PMID 31469449 DOI: 10.1002/Mrc.4937  0.543
2019 Holmes ST, Schurko RW. A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations. Journal of Chemical Theory and Computation. PMID 30721042 DOI: 10.1021/Acs.Jctc.8B01296  0.559
2019 Holmes ST, Wang WD, Hou G, Dybowski C, Wang W, Bai S. A new NMR crystallographic approach to reveal the calcium local structure of atorvastatin calcium. Physical Chemistry Chemical Physics : Pccp. PMID 30720026 DOI: 10.1039/C8Cp07673A  0.492
2018 Lu M, Sarkar S, Wang M, Kraus J, Fritz M, Quinn CM, Bai S, Holmes S, Dybowski C, Yap GPA, Struppe JO, Sergeyev IV, Maas WE, Gronenborn AM, Polenova T. F Magic Angle Spinning NMR Spectroscopy and Density Functional Theory Calculations of Fluorosubstituted Tryptophans: Integrating Experiment and Theory for Accurate Determination of Chemical Shift Tensors. The Journal of Physical Chemistry. B. PMID 29756776 DOI: 10.1021/Acs.Jpcb.8B00377  0.603
2017 Alkan F, Holmes ST, Dybowski C. The Role of Exact Exchange and Relativistic Approximations in Calculating (19)F Magnetic Shielding in Solids Using a Cluster Ansatz. Journal of Chemical Theory and Computation. PMID 28930636 DOI: 10.1021/Acs.Jctc.7B00555  0.71
2017 Holmes ST, Bai S, Iuliucci RJ, Mueller KT, Dybowski C. Calculations of solid-state (43) Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionals. Journal of Computational Chemistry. PMID 28233952 DOI: 10.1002/Jcc.24763  0.605
2017 Holmes ST, Iuliucci RJ, Mueller KT, Dybowski C. Semi-empirical refinements of crystal structures using (17)O quadrupolar-coupling tensors. The Journal of Chemical Physics. 146: 064201. PMID 28201911 DOI: 10.1063/1.4975170  0.526
2016 Alkan F, Holmes ST, Iuliucci RJ, Mueller KT, Dybowski C. Spin-orbit effects on the (119)Sn magnetic-shielding tensor in solids: a ZORA/DFT investigation. Physical Chemistry Chemical Physics : Pccp. PMID 27354312 DOI: 10.1039/C6Cp03807G  0.714
2016 Holmes ST, Alkan F, Iuliucci RJ, Mueller KT, Dybowski C. Analysis of the bond-valence method for calculating (29) Si and (31) P magnetic shielding in covalent network solids. Journal of Computational Chemistry. PMID 27117609 DOI: 10.1002/Jcc.24389  0.708
2015 Holmes ST, Iuliucci RJ, Mueller KT, Dybowski C. Critical Analysis of Cluster Models and Exchange-Correlation Functionals for Calculating Magnetic Shielding in Molecular Solids. Journal of Chemical Theory and Computation. 11: 5229-41. PMID 26894239 DOI: 10.1021/Acs.Jctc.5B00752  0.699
2015 Holmes ST, Dybowski C. Carbon-13 chemical-shift tensors in indigo: A two-dimensional NMR-ROCSA and DFT Study. Solid State Nuclear Magnetic Resonance. 72: 90-5. PMID 26344134 DOI: 10.1016/J.Ssnmr.2015.08.004  0.644
2015 Holmes ST, Iuliucci RJ, Mueller KT, Dybowski C. Critical analysis of cluster models and exchange-correlation functionals for calculating magnetic shielding in molecular solids Journal of Chemical Theory and Computation. 11: 5229-5241. DOI: 10.1021/acs.jctc.5b00752  0.658
2015 Holmes ST, Dybowski C. Carbon-13 chemical-shift tensors in indigo: A two-dimensional NMR-ROCSA and DFT Study Solid State Nuclear Magnetic Resonance. 72: 90-95. DOI: 10.1016/j.ssnmr.2015.08.004  0.507
2014 Holmes ST, Iuliucci RJ, Mueller KT, Dybowski C. Density functional investigation of intermolecular effects on 13C NMR chemical-shielding tensors modeled with molecular clusters. The Journal of Chemical Physics. 141: 164121. PMID 25362286 DOI: 10.1063/1.4900158  0.662
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