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Solid State Nuclear Magnetic Resonance|June 3, 2021
Accurate fragment-based 51-V chemical shift predictions in molecular crystalsAmanda Mathews, Joshua D HartmanMagnetic Resonance in Chemistry : MRC|December 19, 2023
Predicting 51V nuclear magnetic resonance observables in molecular crystalsJoshua D Hartman, Daniel CapistranSolid State Nuclear Magnetic Resonance|October 5, 2022
Improving the accuracy of GIPAW chemical shielding calculations with cluster and fragment correctionsJoshua D Hartman, James K HarperSolid State Nuclear Magnetic Resonance|October 2, 2018
Accurate 13-C and 15-N molecular crystal chemical shielding tensors from fragment-based electronic structure theoryJoshua D Hartman, Gregory J O BeranJournal of Chemical Theory and Computation|November 20, 2015
Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular CrystalsJoshua D Hartman, Gregory J O BeranSolid State Nuclear Magnetic Resonance|August 24, 2024
Predicting 35-Cl electric field gradient tensors in crystalline solids using cluster and fragment-corrected planewave density functional theoryDaniel Capistran, James K Harper, Joshua D HartmanFrontiers in Chemistry|October 25, 2021
Fast and Accurate Electric Field Gradient Calculations in Molecular Solids With Density Functional TheoryJoshua D Hartman, Amanda Mathews, James K HarperMagnetic Resonance in Chemistry : MRC|December 25, 2022
Benchmark accuracy of predicted NMR observables for quadrupolar 14 N and 17 O nuclei in molecular crystalsJoshua D Hartman, Lilian E Spock, James K HarperJournal of Chemical Theory and Computation|November 16, 2017
Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular CrystalsJoshua D Hartman, Ashwin Balaji, Gregory J O BeranCrystal Growth & Design|November 11, 2016
Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift PredictionsJoshua D Hartman, Graeme M Day, Gregory J O BeranPageof 3