Theoretical Chemistry

Lund University

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Erik Hedegård

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Research interests

Biochemical molecules studied by theoretical methods

  • Metalloenzymes; mechanisms and spectroscopy
  • QM/MM and polarizable embedding methods
  • Multireference quantum chemical methods
  • Response theory
  • Relativistic quantum chemistry and its influence on biologically relevant metal ions.

Selected publications

  • Hedegård, Ryde, Molecular mechanism of lytic polysaccharide monooxygenases, Chemical Science, 9 (2018), 3866-3880
  • E. D. Hedegård and M. Reiher, The Polarizable Embedding Density Matrix Renormalization Group Method, Journal of Chemical Theory and Computation, 12 (2016), 4242-4253.
  • E. D. Hedegård, Assessment of Oscillator Strengths with Multicongurational short-range Density Functional Theory for Electronic Excitations in Organic Molecules, Molecular Physics, 115 (2017), 26-38.
  • E. D. Hedegård, S. Knecht, J. S. Kielberg, H. J. Aa. Jensen and M. Reiher, Density Matrix Renormalization Group with Ecient Dynamical Electron Correlation through Range Separation, Journal of Chemical Physics, 142, (2015), 224108.
  • E. D. Hedegård, J. M. H. Olsen, S. Knecht, J. Kongsted and H. J. Aa. Jensen, Polarizable Embedding with a Multicon guration Short-Range Density Functional Theory Linear Response Method, Journal of Chemical Physics, 142, (2015), 114113.
  • E. D. Hedegård, J. Kongsted and Ulf Ryde, Multiscale Modeling of the Active Site of [Fe]-hydrogenase: The H2 Binding Site in Open and Closed Protein Conformations, Ange-wandte Chemie International Edition, 54, (2015), 6246.
  • E. D. Hedegård, S. Knecht, U. Ryde, J. Kongsted and T. Saue, Theoretical 57Fe Mossbauer Spectroscopy: Isomer Shifts of [Fe]-hydrogenase Intermediates, Physical Chemistry Chemical Physics, 16, (2014), 4853.
  • E. D. Hedegård, N. H. List, H. J. Aa. Jensen and J. Kongsted, The Multi-Conguration Self-Consistent Field Method Within a Polarizable Embedded Framework, Journal of Chemical Physics, 139, (2013), 044101.

More publications

A full list of publications can be found via this link: google-scholar

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+46-46-222 45 00
erik [dot] hedegard [at] teokem [dot] lu [dot] se