Amanda Morgenstern, PhD

Amanda Morgenstern

Amanda Morgenstern, PhD

Assistant Professor
Chemistry & Biochemistry
CENT 230

Research Interests

The focus of Dr. Morgenstern’s research is discovering how to use the electron charge density to better understand and design molecules, materials, and enzymes. The most fundamental component of this research is the development of gradient bundle analysis, an extension of the quantum theory of atoms in molecules (QTAIM) that provides a method for extracting detailed structure from the electron charge density. Current work investigates how external and internal electric fields can rearrange the charge density to catalyze reactions and control product selectivity. Additional projects include proposing drug candidates to treat Human African Trypanosomiasis using molecular docking and QTAIM, as well as computationally investigating unique experimental spectroscopy results for tetramine molecules.


  • B.A., Colorado College, 2010
  • Ph.D., Colorado School of Mines, 2016 (Molecular Theory Group)
  • Postdoc., Los Alamos National Laboratory, 2017-2019 (Theoretical-1 Division)


A. Morgenstern, C. Morgenstern, J. Bergherm, S. Meyer. Understanding the Quantum Mechanical Variational Method through Coding. 2022. Submitted.

T. R. Wilson, A. Morgenstern, A. N. Alexandrova, M. E. Eberhart. Bond bundle analysis of ketosteroid isomerase. 2022. Submitted.

A. Morgenstern. Gradient Bundles. In Advances in Quantum Chemical Topology Beyond QTAIM ; J. S. M. Anderson, J. I. Rodríguez; F. C. Guzman, Eds.; Elsevier, 2022. In Press.

A. Morgenstern, L. M. Lilley, B. W. Stein, S. A. Kozimor, E. R. Batista, P. Yang. Computer-Assisted Design of Macrocyclic Chelators for Actinium-225 Radiotherapeutics. J. Inorg. Chem. 2021, 60 (2), 623-632.

N. Aguirre, A. Morgenstern, M. Cawkwell, E. R. Batista, P. Yang. Development of Density Functional Tight-Binding Parameters Using Relative Energy Fitting and Particle Swarm Optimization. J. Chem. Theory Comput. 2020, 16 (3), 1469-1481.

B. W. Stein, A. Morgenstern, E. R. Batista, E. R. Birnbaum, S. E. Bone, S. K. Cary, M. G. Ferrier, K. D. John, J. L. Pacheco, S. A. Kozimor, V. Mocko, B. L. Scott, P. Yang. Advancing Chelation Chemistry for Actinium and Other +3 f-Elements, Am, Cm, La. J. Ac. Chem. Soc. 2019, 141, 19404-19414.

J. Goss, T. Wilson, A. Morgenstern, M. E. Eberhart. Charge density analysis attending bond torsion: A bond bundle case study. Int. J. Quantum Chem. 2018, 118 (24) e25783.

A. Morgenstern, M. Jaszai, M. E. Eberhart, A. N. Alexandrova. Quantified electrostatic preorganization in enzymes using the geometry of the electron charge density. Chem. Sci. 2017, 8 (7), 5010-5018.

A. Morgenstern, T. Wilson, M. E. Eberhart. Predicting chemical reactivity from the charge density through gradient bundle analysis: Moving beyond Fukui functions. Phys. Chem. A 2017, 121 (22), 4341-4345.

C. Valdez, A. Morgenstern, M. E. Eberhart, A. N. Alexandrova. Predictive methods for compu- tational metalloenzyme redesign - A test case with carboxypeptidase A. Phys. Chem. Chem. Phys. 2016, 18 (46), 31744-31756.

M. R. Nechay, N. M. Gallup, A. Morgenstern, Q. A. Smith, M. E. Eberhart, A. N. Alexandrova. Histone deacetylase 8: Characterization of physiological divalent metal catalysis. J. Phys. Chem. B. 2016, 120 (26), 5884-5895.

A. Morgenstern, C. Morgenstern, J. Miorelli, T. Wilson, M. E. Eberhart. The Influence of zero-flux surface motion on chemical reactivity. Phys. Chem. Chem. Phys. 2016, 91, 5638-5646.

A. Morgenstern, M. Eberhart. Bond dissociation energies from the topology of the charge density using gradient bundle analysis. Physica Scripta. 2016, 91, 023012.

U. Koldemir, J. Braid, A. Morgenstern, M. E. Eberhart, R. Collins, D. Olson, A. Sellinger. Molecular design for tuning work functions of transparent conducting electrodes. J. Phys. Chem. Lett. 2015, 6, 2269-2276.

A. Morgenstern, T. Wilson, J. Miorelli, T. Jones, M. E. Eberhart. In search of an intrinsic chemical bond. Comput. Theor. Chem. 2015, 1053, 31-37.

J. Miorelli, T. Wilson, A. Morgenstern, T. Jones, M. E. Eberhart. A full topological analysis of unstable and metastable bond critical points. ChemPhysChem. 2015, 16, 152-159.

D. Diercks, A. Morgenstern, T. Wilson, M. Kumar, K. Smith, M. Kawase, B. Gorman, M. E. Eberhart, C. Packard. Evidence for anisotropic mechanical behavior and nanoscale chemical heterogeneity in cycled LiCoO2. J. Electrochem. Soc. 2014, 161, F3039.

A. Wierzba, M. Morgenstern, S. Meyer, T. Ruggles, J. Himmelreich. A study to optimize the potential impact of residential building energy audits. Energy Efficiency. 2011, 4, 587-597.