Molecular mechanism of lytic polysaccharide monooxygenases von Hedegård, Erik Donovan, Ryde, Ulf

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A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes von Creutzberg, Joel, Hedegård, Erik Donovan

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Density matrix renormalization group with efficient dynamical electron correlation through range separation von Hedegård, Erik Donovan, Knecht, Stefan, Kielberg, Jesper Skau, Jensen, Hans Jørgen Aagaard, Reiher, Markus

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A frontier-orbital view of the initial steps of lytic polysaccharide monooxygenase reactions von Wieduwilt, Erna Katharina, Lo Leggio, Leila, Hedegård, Erik Donovan

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New relativistic quantum chemical methods for understanding light-induced therapeutics von Hedegård, Erik Donovan, Creutzberg, Joel

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Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells von Creutzberg, Joel, Hedegård, Erik Donovan

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Histidine oxidation in lytic polysaccharide monooxygenase von Torbjörnsson, Magne, Hagemann, Marlisa M., Ryde, Ulf, Hedegård, Erik Donovan

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Nuclear Magnetic Shielding Constants with the Polarizable Density Embedding Model von Jørgensen, Frederik Kamper, Reinholdt, Peter, Hedegård, Erik Donovan, Kongsted, Jacob

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Multiconfigurational short-range density-functional theory for open-shell systems von Hedegård, Erik Donovan, Toulouse, Julien, Jensen, Hans Jørgen Aagaard

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Multiconfigurational short-range density functional theory for nuclear magnetic resonance shielding constants with gauge-including atomic orbitals von Jørgensen, Frederik Kamper, Kjellgren, Erik Rosendahl, Jensen, Hans Jørgen Aagaard, Hedegård, Erik Donovan

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Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc–Zn von Hedegård, Erik Donovan, Kongsted, Jacob, Sauer, Stephan P. A

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New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation von Knecht, Stefan, Hedegård, Erik Donovan, Keller, Sebastian, Kovyrshin, Arseny, Ma, Yingjin, Muolo, Andrea, Stein, Christopher J, Reiher, Markus

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Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave... von Hedegård, Erik Donovan, Heiden, Frank, Knecht, Stefan, Fromager, Emmanuel, Jensen, Hans Jørgen Aagaard

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Theoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates von Hedegård, Erik Donovan, Knecht, Stefan, Ryde, Ulf, Kongsted, Jacob, Saue, Trond

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The DIRAC code for relativistic molecular calculations von Saue, Trond, Bast, Radovan, Gomes, André Severo Pereira, Jensen, Hans Jørgen Aa, Visscher, Lucas, Aucar, Ignacio Agustín, Di Remigio, Roberto, Dyall, Kenneth G., Eliav, Ephraim, Fasshauer, Elke, Fleig, Timo, Halbert, Loïc, Hedegård, Erik Donovan, Helmich-Paris, Benjamin, Iliaš, Miroslav, Jacob, Christoph R., Knecht, Stefan, Laerdahl, Jon K., Vidal, Marta L., Nayak, Malaya K., Olejniczak, Małgorzata, Olsen, Jógvan Magnus Haugaard, Pernpointner, Markus, Senjean, Bruno, Shee, Avijit, Sunaga, Ayaki, van Stralen, Joost N. P.

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Accuracy of One- and Two-Photon Intensities with the Extended Polarizable Density Embedding Model von Larsson, Ernst Dennis, Reinholdt, Peter, Hedegård, Erik Donovan, Kongsted, Jacob

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Fragmentation-Based Decomposition of a Metalloenzyme–Substrate Interaction: A Case Study for a Lytic Polysaccharide Monooxygenase von Hellmers, Janine, Hedegård, Erik Donovan, König, Carolin

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Simulating X‑ray Absorption Spectroscopy in Challenging Environments: Methodological Insights from Water-Solvated Ammonia and Ammonium Systems von Larsson, Ernst Dennis, Jørgensen, Frederik Kamper, Reinholdt, Peter, Hedegård, Erik Donovan, Kongsted, Jacob

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Multiscale Modeling of the Active Site of [Fe] Hydrogenase: The H2 Binding Site in Open and Closed Protein Conformations von Hedegård, Erik Donovan, Kongsted, Jacob, Ryde, Ulf

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Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations von Kjellgren, Erik Rosendahl, Hedegård, Erik Donovan, Jensen, Hans Jørgen Aagaard

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