Publications
2018
"Accurate 13-C and 15-N molecular crystal chemical shielding tensors from fragment-based electronic structure theory." J. Hartman and G. Beran. Solid State Nucl. Magn. Res. 96, 10-18 (2018).
2017
"Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals." J. Hartman, A. Balaji, and G. Beran. J. Chem. Theory Comput. 13, 6043-6051 (2017).
"Non-Covalent Interactions in Molecular Crystals." G. Beran, Y. Heit, and J. Hartman. In Non-Covalent Interactions in Quantum Chemistry and Physics: Theory and Applications. Edited by A. Otero de la Roza and G. DiLabio. Elsevier. ISBN: 978-0-12-809835-6
"Measuring and modeling highly accurate 15-N chemical shift tensors in a peptide." S Soss, P. Flynn, R. Iuliucci, R. Young, L. Mueller, J. Hartman, G. Beran, and J. Harper. ChemPhysChem. 18, 2225-2232 (2017).
2016
"Predicting molecular crystal properties from first principles: Finite-temperature thermochemistry to NMR crystallography." G. Beran, J. Hartman, and Y. Heit. Acc. Chem. Res. 49, 2501-2508 (2016). Open Access.
"Enhanced NMR discrimination of polymorphic pharmaceutically relevant crystals through ab initio fragment-based chemical shift predictions." J. Hartman, G. Day, and G. Beran. Cryst. Growth Des. 16, 6479-6493 (2016). Open Access.
"Benchmark fragment-based 1-H, 13-C, 15-N and 17-O chemical shift predictions in molecular crystals." J. Hartman, R. Kudla, G. Day, L. Mueller, and G. Beran. Phys. Chem. Chem. Phys. 18, 21686-21709 (2016). Open Access.
"Crystal structure of the meta-stable intermediate in the photomechanical, crystal-to-crystal reaction of 9-tertbutyl anthracene ester." C. Yang, L. Zhu, R. Kudla, J. Hartman, R. Al-Kaysi, S. Monaco, B. Schatschneider, G. Beran, C. Bardeen, and L. Mueller. CrystEngComm 18, 7319-7329 (2016).
2015
"Building blocks for bioinspired electrets: molecular-level approach to materials for energy and electronics." J. Larsen, E. Espinoza, J. Hartman, C.-K. Lin, M. Wurch, P. Maheshwari, R. Kaushal, M. Marsella, G. Beran, and V. Vullev. Pure Appl. Chem. 87, 779-792 (2015).
"Fragment-based 13-C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods." J. Hartman, S. Monaco, B. Schatschneider, and G. Beran. J. Chem. Phys. 143, 102809 (2015).
"Converging nuclear magnetic shielding calculations with respect to basis and system size in protein systems." J. Hartman, T. Neubauer, B. Caulkins, L. Mueller, and G. Beran. J. Biomol. NMR 62, 327-340 (2015).
2014
"Fragment-based electronic structure approach for computing nuclear magnetic resonance chemical shifts in molecular crystals." J. Hartman and G. Beran. J. Chem. Theory Comput. 10, 4862-4872 (2014).
"Dipole-mediated rectification of intramolecular photoinduced charge separation and charge recombination." D. Bao, S. Upadhyayula, J. Larsen, B. Xia, B. Georgieva, V. Nunez, E. Espinoza, J. Hartman, M. Wurch, A. Chang, C.-K. Lin, J. Larkin, K. Vasquez, G. Beran, and V. Vullev. J. Am. Chem. Soc. 136, 12966-12973
Education Publications
“Corn Ethanol: Using Corn to Make Fuel?” J. Hartman and J. Eichler. National Center For Case Study Teaching in Science (2014)
“Using Oceans to Fight Global Warming” J. Hartman and J. Eichler. National Center For Case Study Teaching in Science (2014)
“Hydrogen Powered Cars: The Wave of the Future?” J. Hartman and J. Eichler. National Center For Case Study Teaching in Science (2014)
“Fuel from Water and the Sun” J. Hartman and J. Eichler. National Center For Case Study Teaching in Science (2014)
”Liquid Coal: Producing Liquid Fuel from Non-Petroleum Sources.” J. Hartman, K. Theel and J. Eichler. National Center For Case Study Teaching in Science (2013)
“Corn Ethanol: Using Corn to Make Fuel?” J. Hartman and J. Eichler. National Center For Case Study Teaching in Science (2014)
“Using Oceans to Fight Global Warming” J. Hartman and J. Eichler. National Center For Case Study Teaching in Science (2014)
“Hydrogen Powered Cars: The Wave of the Future?” J. Hartman and J. Eichler. National Center For Case Study Teaching in Science (2014)
“Fuel from Water and the Sun” J. Hartman and J. Eichler. National Center For Case Study Teaching in Science (2014)
”Liquid Coal: Producing Liquid Fuel from Non-Petroleum Sources.” J. Hartman, K. Theel and J. Eichler. National Center For Case Study Teaching in Science (2013)