Sean T. Holmes

发表

Calculations of solid‐state 43Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionals

Shi Bai, Cecil Dybowski, Karl T. Mueller, 2017, J. Comput. Chem..

Analysis of the bond‐valence method for calculating 29Si and 31P magnetic shielding in covalent network solids

Cecil Dybowski, Karl T. Mueller, Sean T. Holmes, 2016, J. Comput. Chem..

Density functional investigation of intermolecular effects on 13C NMR chemical-shielding tensors modeled with molecular clusters.

Sean T. Holmes, K. Mueller, C. Dybowski, 2014, The Journal of chemical physics.

Modeling NMR Chemical Shift Tensors

Sean T. Holmes, R. Iuliucci, 2018 .

Carbon-13 chemical-shift tensors in indigo: A two-dimensional NMR-ROCSA and DFT Study.

Sean T. Holmes, C. Dybowski, 2015, Solid state nuclear magnetic resonance.

A new NMR crystallographic approach to reveal the calcium local structure of atorvastatin calcium.

Sean T. Holmes, Wei Wang, C. Dybowski, 2019, Physical chemistry chemical physics : PCCP.

Spin-orbit effects on the (119)Sn magnetic-shielding tensor in solids: a ZORA/DFT investigation.

Sean T. Holmes, K. Mueller, C. Dybowski, 2016, Physical chemistry chemical physics : PCCP.

DFT calculations of magnetic shielding and quadrupolar coupling in ordered systems: methods and applications to NMR crystallography

Sean T. Holmes, 2017 .

Critical Analysis of Cluster Models and Exchange-Correlation Functionals for Calculating Magnetic Shielding in Molecular Solids.

Sean T. Holmes, K. Mueller, C. Dybowski, 2015, Journal of chemical theory and computation.

Advances in the computation of NMR parameters for inorganic nuclides

Sean T. Holmes, C. Dybowski, Fahri Alkan, 2021, Reference Module in Chemistry, Molecular Sciences and Chemical Engineering.

A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations.

Sean T. Holmes, R. Schurko, 2019, Journal of chemical theory and computation.

Hydrates of active pharmaceutical ingredients: A 35Cl and 2H solid-state NMR and DFT study.

Sean T. Holmes, R. Schurko, D. Hirsh, 2022, Solid state nuclear magnetic resonance.

Nutraceuticals in Bulk and Dosage Forms: Analysis by 35Cl and 14N Solid-State NMR and DFT Calculations.

Sean T. Holmes, J. Hook, R. Schurko, 2021, Molecular pharmaceutics.

Dispersion-Corrected DFT Methods for Applications in Nuclear Magnetic Resonance Crystallography.

Sean T. Holmes, R. Schurko, Cameron S. Vojvodin, 2020, The journal of physical chemistry. A.

In Situ Characterization of Waters of Hydration in a Variable-Hydrate Active Pharmaceutical Ingredient Using 35Cl Solid-State NMR and X-ray Diffraction

Sean T. Holmes, K. Nagapudi, R. Schurko, 2019, Crystal Growth & Design.

Semi-empirical refinements of crystal structures using 17O quadrupolar-coupling tensors.

Sean T. Holmes, K. Mueller, C. Dybowski, 2017, The Journal of chemical physics.

Role of Exact Exchange and Relativistic Approximations in Calculating 19F Magnetic Shielding in Solids Using a Cluster Ansatz.

Sean T. Holmes, C. Dybowski, Fahri Alkan, 2017, Journal of chemical theory and computation.

High-Resolution 13 C and 43 Ca Solid-State NMR and Computational Studies of the Ethylene Glycol Solvate of Atorvastatin Calcium.

Sean T. Holmes, C. Dybowski, S. Bai, 2019, Magnetic resonance in chemistry : MRC.

Chemical Shift Tensors of Cimetidine Form A Modeled with DFT Calculations: Implications for NMR Crystallography.

Sean T. Holmes, J. Madura, Matthew N. Srnec, 2020, Journal of Physical Chemistry A.

On the use of frequency-swept pulses and pulses designed with optimal control theory for the acquisition of ultra-wideline NMR spectra.

Sean T. Holmes, R. Schurko, Austin W. Lindquist, 2019, Journal of magnetic resonance.

Refining Crystal Structures with Quadrupolar NMR and Dispersion-Corrected Density Functional Theory

Sean T. Holmes, R. Schurko, 2018 .

Multi-Component Crystals Containing Urea: Mechanochemical Synthesis and Characterization by 35Cl Solid-State NMR Spectroscopy and DFT Calculations

Sean T. Holmes, J. Rawson, R. Schurko, 2022, CrystEngComm.

Mechanochemical syntheses and 35Cl solid-state NMR characterization of fluoxetine HCl cocrystals

Sean T. Holmes, R. Schurko, D. Hirsh, 2018 .

19F Magic Angle Spinning NMR Spectroscopy and Density Functional Theory Calculations of Fluorosubstituted Tryptophans: Integrating Experiment and Theory for Accurate Determination of Chemical Shift Tensors.

Sean T. Holmes, A. Gronenborn, C. Dybowski, 2018, The journal of physical chemistry. B.

Specific RNA-binding antibodies with a four-amino-acid code.

Sean T. Holmes, Jing-Dong Ye, Eileen M. Sherman, 2014, Journal of molecular biology.

The formation and stability of fluoxetine HCl cocrystals investigated by multicomponent milling

Sean T. Holmes, L. MacGillivray, R. Schurko, 2023, CrystEngComm.

Design , construction , and characterization of the ysgr minimal codon fab library for chaperone-assisted rna crystallography 2012

Sean T. Holmes, 2018 .

Design, construction, and characterization of the ysgr minimal codon fab library for chaperone-assisted rna crystallography

Sean T. Holmes, 2012 .

Synthesis and Characterization of Xylazine Hydrochloride Polymorphs, Hydrates, and Cocrystals: A 35Cl Solid-State NMR and DFT Study

Sean T. Holmes, J. Rawson, R. Schurko, 2023, Crystal Growth & Design.

Carbon-13 chemical shift tensor measurements for nitrogen-dense compounds.

Sean T. Holmes, R. Iuliucci, R. Schurko, 2024, Magnetic resonance in chemistry : MRC.