Year |
Citation |
Score |
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 |
0.5 |
|
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 |
0.56 |
|
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 |
0.707 |
|
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 |
0.659 |
|
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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