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Systemic deficits in lipid homeostasis promote aging-associated impairments in B cell progenitor development. bioRxiv. 2024 Sep 26.
Vicenzi S, Gao F, Côté P, Hartman JD, Avsharian LC, Vora AA, Rowe RG, Li H, Skowronska-Krawczyk D, Crews LA. PMID: 39386685; PMCID: PMC11463619.
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Predicting 35-Cl electric field gradient tensors in crystalline solids using cluster and fragment-corrected planewave density functional theory. Solid State Nucl Magn Reson. 2024 Oct; 133:101949.
Capistran D, Harper JK, Hartman JD. PMID: 39180993.
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Measuring and modeling anisotropy in the NMR of solids. Magn Reson Chem. 2024 Mar; 62(3):124.
Harper JK, Hartman JD. PMID: 38342750.
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Predicting 51V nuclear magnetic resonance observables in molecular crystals. Magn Reson Chem. 2024 Jun; 62(6):416-428.
Hartman JD, Capistran D. PMID: 38114304.
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Selective anion sensing in high salt water via a remote indicator displacement assay. Chem Commun (Camb). 2023 Jun 20; 59(50):7819-7822.
Hickey BL, Raz AAP, Chen J, Moreno JL, Hartman JD, Zhong W, Hooley RJ. PMID: 37272374.
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Do Models beyond Hybrid Density Functionals Increase the Agreement with Experiment for Predicted NMR Chemical Shifts or Electric Field Gradient Tensors in Organic Solids? J Phys Chem A. 2023 Mar 30; 127(12):2846-2858.
Iuliucci RJ, Hartman JD, Beran GJO. PMID: 36940431.
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2 Fields:
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Benchmark accuracy of predicted NMR observables for quadrupolar 14 N and 17 O nuclei in molecular crystals. Magn Reson Chem. 2023 Apr; 61(4):253-267.
Hartman JD, Spock LE, Harper JK. PMID: 36567433.
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Improving the accuracy of GIPAW chemical shielding calculations with cluster and fragment corrections. Solid State Nucl Magn Reson. 2022 12; 122:101832.
Hartman JD, Harper JK. PMID: 36198253.
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1 Fields:
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Cells
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Fast and Accurate Electric Field Gradient Calculations in Molecular Solids With Density Functional Theory. Front Chem. 2021; 9:751711.
Hartman JD, Mathews A, Harper JK. PMID: 34692646; PMCID: PMC8529703.
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Accurate fragment-based 51-V chemical shift predictions in molecular crystals. Solid State Nucl Magn Reson. 2021 08; 114:101733.
Mathews A, Hartman JD. PMID: 34082261.
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1 Fields:
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Cells
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Modeling Small Structural and Environmental Differences in Solids with 15 N NMR Chemical Shift Tensors. Chemphyschem. 2021 05 17; 22(10):1008-1017.
Wang L, Elliott AB, Moore SD, Beran GJO, Hartman JD, Harper JK. PMID: 33604988.
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1 Fields:
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Bridging photochemistry and photomechanics with NMR crystallography: the molecular basis for the macroscopic expansion of an anthracene ester nanorod. Chem Sci. 2020 Oct 30; 12(1):453-463.
Chalek KR, Dong X, Tong F, Kudla RA, Zhu L, Gill AD, Xu W, Yang C, Hartman JD, Magalhães A, Al-Kaysi RO, Hayward RC, Hooley RJ, Beran GJO, Bardeen CJ, Mueller LJ. PMID: 34163608; PMCID: PMC8178812.
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6
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Accurate 13-C and 15-N molecular crystal chemical shielding tensors from fragment-based electronic structure theory. Solid State Nucl Magn Reson. 2018 12; 96:10-18.
Hartman JD, Beran GJO. PMID: 30273904.
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3 Fields:
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Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals. J Chem Theory Comput. 2017 Dec 12; 13(12):6043-6051.
Hartman JD, Balaji A, Beran GJO. PMID: 29139294.
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5 Fields:
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Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography. Acc Chem Res. 2016 11 15; 49(11):2501-2508.
Beran GJ, Hartman JD, Heit YN. PMID: 27754668.
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9 Fields:
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Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions. Cryst Growth Des. 2016 Nov 02; 16(11):6479-6493.
Hartman JD, Day GM, Beran GJ. PMID: 27829821; PMCID: PMC5095663.
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8
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Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals. Phys Chem Chem Phys. 2016 Aug 21; 18(31):21686-709.
Hartman JD, Kudla RA, Day GM, Mueller LJ, Beran GJ. PMID: 27431490; PMCID: PMC4991946.
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27 Fields:
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Fragment-based (13)C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods. J Chem Phys. 2015 Sep 14; 143(10):102809.
Hartman JD, Monaco S, Schatschneider B, Beran GJ. PMID: 26374002.
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15 Fields:
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Converging nuclear magnetic shielding calculations with respect to basis and system size in protein systems. J Biomol NMR. 2015 Jul; 62(3):327-40.
Hartman JD, Neubauer TJ, Caulkins BG, Mueller LJ, Beran GJ. PMID: 25993979; PMCID: PMC4512207.
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19 Fields:
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Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals. J Chem Theory Comput. 2014 Nov 11; 10(11):4862-72.
Hartman JD, Beran GJ. PMID: 26584373.
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11 Fields:
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Dipole-mediated rectification of intramolecular photoinduced charge separation and charge recombination. J Am Chem Soc. 2014 Sep 17; 136(37):12966-73.
Bao D, Upadhyayula S, Larsen JM, Xia B, Georgieva B, Nuñez V, Espinoza EM, Hartman JD, Wurch M, Chang A, Lin CK, Larkin J, Vasquez K, Beran GJ, Vullev VI. PMID: 25162490.
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PubMed Mentions:
11 Fields:
Translation:
Cells