| Benchmark fragment-based 1 H, 13 C, 15 N and 17 O chemical shift predictions in molecular crystals JD Hartman, RA Kudla, GM Day, LJ Mueller, GJO Beran Physical Chemistry Chemical Physics 18 (31), 21686-21709, 2016 | 115 | 2016 |
| Fragment-based 13C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods JD Hartman, S Monaco, B Schatschneider, GJO Beran The Journal of Chemical Physics 143 (10), 2015 | 77 | 2015 |
| Predicting molecular crystal properties from first principles: Finite-temperature thermochemistry to NMR crystallography GJO Beran, JD Hartman, YN Heit Accounts of Chemical Research 49 (11), 2501-2508, 2016 | 68 | 2016 |
| Converging nuclear magnetic shielding calculations with respect to basis and system size in protein systems JD Hartman, TJ Neubauer, BG Caulkins, LJ Mueller, GJO Beran Journal of biomolecular NMR 62 (3), 327-340, 2015 | 61 | 2015 |
| Dipole-mediated rectification of intramolecular photoinduced charge separation and charge recombination D Bao, S Upadhyayula, JM Larsen, B Xia, B Georgieva, V Nuñez, ... Journal of the American Chemical Society 136 (37), 12966-12973, 2014 | 60 | 2014 |
| Fragment-based electronic structure approach for computing nuclear magnetic resonance chemical shifts in molecular crystals JD Hartman, GJO Beran Journal of chemical theory and computation 10 (11), 4862-4872, 2014 | 56 | 2014 |
| Enhanced NMR discrimination of pharmaceutically relevant molecular crystal forms through fragment-based ab initio chemical shift predictions JD Hartman, GM Day, GJO Beran Crystal growth & design 16 (11), 6479-6493, 2016 | 39 | 2016 |
| Improved electrostatic embedding for fragment-based chemical shift calculations in molecular crystals JD Hartman, A Balaji, GJO Beran Journal of Chemical Theory and Computation 13 (12), 6043-6051, 2017 | 35 | 2017 |
| Crystal structure of the meta-stable intermediate in the photomechanical, crystal-to-crystal reaction of 9-tert-butyl anthracene ester C Yang, L Zhu, RA Kudla, JD Hartman, RO Al-Kaysi, S Monaco, ... CrystEngComm 18 (38), 7319-7329, 2016 | 33 | 2016 |
| Building blocks for bioinspired electrets: molecular-level approach to materials for energy and electronics JM Larsen, EM Espinoza, JD Hartman, CK Lin, M Wurch, P Maheshwari, ... Pure and Applied Chemistry 87 (8), 779-792, 2015 | 30 | 2015 |
| Bridging photochemistry and photomechanics with NMR crystallography: the molecular basis for the macroscopic expansion of an anthracene ester nanorod KR Chalek, X Dong, F Tong, RA Kudla, L Zhu, AD Gill, W Xu, C Yang, ... Chemical science 12 (1), 453-463, 2021 | 24 | 2021 |
| Accurate 13-C and 15-N molecular crystal chemical shielding tensors from fragment-based electronic structure theory JD Hartman, GJO Beran Solid State Nuclear Magnetic Resonance 96, 10-18, 2018 | 20 | 2018 |
| Measuring and Modeling Highly Accurate 15N Chemical Shift Tensors in a Peptide. SE Soss, PF Flynn, RJ Iuliucci, RP Young, LJ Mueller, J Hartman, ... ChemPhysChem 18 (16), 2225-2232, 2017 | 16 | 2017 |
| Do Models beyond Hybrid Density Functionals Increase the Agreement with Experiment for Predicted NMR Chemical Shifts or Electric Field Gradient Tensors in Organic Solids? RJ Iuliucci, JD Hartman, GJO Beran The Journal of Physical Chemistry A 127 (12), 2846-2858, 2023 | 8 | 2023 |
| Modeling Small Structural and Environmental Differences in Solids with 15N NMR Chemical Shift Tensors L Wang, AB Elliott, SD Moore, GJO Beran, JD Hartman, JK Harper ChemPhysChem 22 (10), 1008-1017, 2021 | 8 | 2021 |
| Improving the accuracy of GIPAW chemical shielding calculations with cluster and fragment corrections JD Hartman, JK Harper Solid State Nuclear Magnetic Resonance 122, 101832, 2022 | 7 | 2022 |
| Fast and accurate electric field gradient calculations in molecular solids with density functional theory JD Hartman, A Mathews, JK Harper Frontiers in Chemistry 9, 751711, 2021 | 7 | 2021 |
| Noncovalent interactions in molecular crystals GJO Beran, YN Heit, JD Hartman Non-Covalent Interactions in Quantum Chemistry and Physics, 303-331, 2017 | 7 | 2017 |
| Accurate fragment-based 51-V chemical shift predictions in molecular crystals A Mathews, JD Hartman Solid State Nuclear Magnetic Resonance 114, 101733, 2021 | 6 | 2021 |
| Benchmark accuracy of predicted NMR observables for quadrupolar 14N and 17O nuclei in molecular crystals JD Hartman, LE Spock, JK Harper Magnetic Resonance in Chemistry 61 (4), 253-267, 2023 | 4 | 2023 |
