Sean T. Holmes

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

Sean T. Holmes, Robbie J. Iuliucci, Karl T. Mueller et al. · Journal of Chemical Theory and Computation · 2015 · 74 citations

Exchange-correlation Functionals, Magnetic Properties, Engineering +20

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

Sean T. Holmes, Robbie J. Iuliucci, Karl T. Mueller et al. · The Journal of Chemical Physics · 2014 · 62 citations

Magnetic Resonance, Symmetry Constraints, Computational Chemistry +16

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

Sean T. Holmes, Robert W. Schurko · The Journal of Physical Chemistry C · 2017 · 56 citations

Engineering, Magnetic Resonance, Computational Chemistry +18

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

Manman Lu, Sucharita Sarkar, Mingzhang Wang et al. · The Journal of Physical Chemistry B · 2018 · 38 citations

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

Sean T. Holmes, Robbie J. Iuliucci, Karl T. Mueller et al. · The Journal of Chemical Physics · 2017 · 37 citations · Full text