研究领域

Theoretical Physical Chemistry

Our research explores coupled electron-nuclear dynamics in molecular, nanoscale, and condensed-phase systems. Ultimately, we seek to understand how structure and the surrounding environment impact charge evolution. Our methods are based on the fundamental equations of quantum mechanics, providing certainty that is unattainable by empirical approaches. Currently, we are interested in the photo-activated processes of nanoscale materials and how quantum confinement can be advantageous to solar cell technology. For more information and research opportunities for graduate students and postdocs, please contact Dr. Jaeger.

近期论文

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“Photo-induced Dynamics in Carbon Nanotube Aggregates Are Steered by Dark Excitons,” O. Postupna, H.M. Jaeger, O.V. Prezhdo, submitted 2014. “Decoherence Reduces Thermal Energy Loss in Graphene Quantum Dots,” H.M. Jaeger, J.R. Green, O.V. Prezhdo, Appl. Phys. Lett., 103, 073111[1-4] (2013). “Exciton Multiplication from First Principles,” H.M. Jaeger, K. Hyeon-Deuk, O.V. Prezhdo, Acc. Chem. Res., 46, 1280-1289 (2013). “Decoherence-Induced Surface Hopping,” H.M. Jaeger, S. Fisher, O.V. Prezhdo, J. Chem. Phys., 137, 22A545[1-14] (2012). “Electrons Take an Unexpected Turn,” H.M. Jaeger, O.V. Prezhdo, Nature Chem., 4, 8-10 (2012). “The Role of Surface Defects in Multi-Exciton Generation of Lead Selenide and Silicon Semiconductor Quantum Dots,” H.M. Jaeger, S. Fischer, O.V. Prezhdo, J. Chem. Phys., 136, 064701[1-10] (2012). “Electron Attachment to the Guanine-Cytosine Nucleic Acid Base Pair and the Effects of Monohydration and Proton Transfer,” A. Gupta, H.M. Jaeger, K.R. Compaan, H.F. Schaefer, J. Phys. Chem. B, 116, 5579-5587 (2012). “Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP,” E.G. Hohenstein, H.M. Jaeger, E.J. Carrell, G.S. Tschumper, C.D. Sherrill, J. Chem. Theory Comput., 7, 2842-2851 (2011). “Structures of Protonated Benzene Dimer and Intermolecular Interaction Decomposition via Symmetry-Adapted Perturbation Theory,” H.M. Jaeger, H.F. Schaefer, E.G. Hohenstein, C.D. Sherrill, Comp. Theor. Chem., 973, 47-52 (2011). “Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental Re Structures,” H.M. Jaeger, H.F. Schaefer, J. Demaison, A.G. Császár, W.D. Allen, J. Chem. Theory Comp., 6, 3066-3078 (2010). “Characterizing Radiation-Induced Oxidation of DNA by Way of the Monohydrated Guanine-Cytosine Radical Cation,” H.M. Jaeger, H.F. Schaefer, J. Phys. Chem. B, 113, 8142-8148 (2009). “The N2-Benzene Tethered Top,” H.M. Jaeger, H.F. Schaefer, C.E. Dykstra, J. Mol. Struct.: THEOCHEM, 895, 168-171 (2009). “Remarkable Features in the Interactions of Quadrupolar Molecules,” H.M. Jaeger, D.W.H. Swenson, C.E. Dykstra, J. Phys. Chem. A, 110, 6399-6407 (2006). “Clustering of Molecular Hydrogen Around Benzene,” D.W.H. Swenson, H.M. Jaeger, C.E. Dykstra, Chem. Phys., 326, 329-334 (2006).