Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks von Creutzberg, Joel, Hedegård, Erik. D.

Volltext

Targeting the reactive intermediate in polysaccharide monooxygenases von Hedegård, Erik D., Ryde, Ulf

Volltext

Molecular Mechanism of Substrate Oxidation in Lytic Polysaccharide Monooxygenases: Insight from Theoretical Investigations von Hagemann, Marlisa M., Hedegård, Erik D.

Volltext

Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase von Caldararu, Octav, Oksanen, Esko, Ryde, Ulf, Hedegård, Erik D

Volltext

Polarizable Embedding Density Matrix Renormalization Group von Hedegård, Erik D, Reiher, Markus

Volltext

Theoretical and Numerical Comparison of Quantum- and Classical Embedding Models for Optical Spectra von Jansen, Marina, Reinholdt, Peter, Hedegård, Erik D., König, Carolin

Volltext

Perspective: multi-configurational methods in bio-inorganic chemistry von Jørgensen, Frederik K, Delcey, Mickaël G, Hedegård, Erik D

Volltext

Understanding the initial events of the oxidative damage and protection mechanisms of the AA9 lytic polysaccharide monooxygenase family von Hagemann, Marlisa M, Wieduwilt, Erna K, Hedegård, Erik D

Volltext

Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes? von Larsson, Ernst D, Dong, Geng, Veryazov, Valera, Ryde, Ulf, Hedegård, Erik D

Volltext

Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules von Hubert, Mickaël, Hedegård, Erik D, Jensen, Hans Jørgen Aa

Volltext

Multiscale Modelling of Lytic Polysaccharide Monooxygenases von Hedegård, Erik D, Ryde, Ulf

Volltext

The role of the active site tyrosine in the mechanism of lytic polysaccharide monooxygenase von McEvoy, Aina, Creutzberg, Joel, Singh, Raushan K, Bjerrum, Morten J, Hedegård, Erik D

Volltext

Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method von Pedersen, Morten N, Hedegård, Erik D, Olsen, Jógvan Magnus H, Kauczor, Joanna, Norman, Patrick, Kongsted, Jacob

Volltext

Engineering the Oxidative Potency of Non-Heme Iron(IV) Oxo Complexes in Water for C–H Oxidation by a cis Donor and Variation of the Second Coordination Sphere von Wegeberg, Christina, Skavenborg, Mathias L, Liberato, Andrea, McPherson, James N, Browne, Wesley R, Hedegård, Erik D, McKenzie, Christine J

Volltext

Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory von Geng Dong, Ryde, Ulf, Aa Jensen, Hans Jørgen, Hedegård, Erik D

Volltext

Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory von Hubert, Mickaël, Jensen, Hans Jørgen Aa, Hedegård, Erik D

Volltext

Validating and Analyzing EPR Hyperfine Coupling Constants with Density Functional Theory von Hedegård, Erik D, Kongsted, Jacob, Sauer, Stephan P. A

Volltext

Estimating the accuracy of calculated electron paramagnetic resonance hyperfine couplings for a lytic polysaccharide monooxygenase von Theibich, Yusuf A., Sauer, Stephan P.A., Leggio, Leila Lo, Hedegård, Erik D.

Volltext

Improving the calculation of electron paramagnetic resonance hyperfine coupling tensors for d-block metals von HEDEGARD, Erik D, KONGSTED, Jacob, SAUER, Stephan P. A

Volltext

Basis set error estimation for DFT calculations of electronic g-tensors for transition metal complexes von Pedersen, Morten N., Hedegård, Erik D., Kongsted, Jacob

Volltext