Density matrix renormalization group with efficient dynamical electron correlation through range separation
Hedegård, Erik Donovan, Knecht, Stefan, Kielberg, Jesper Skau, Jensen, Hans Jørgen Aagaard, Reiher, Markus
Published in The Journal of chemical physics (14.06.2015)
Published in The Journal of chemical physics (14.06.2015)
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Journal Article
Histidine oxidation in lytic polysaccharide monooxygenase
Torbjörnsson, Magne, Hagemann, Marlisa M., Ryde, Ulf, Hedegård, Erik Donovan
Published in Journal of biological inorganic chemistry (01.04.2023)
Published in Journal of biological inorganic chemistry (01.04.2023)
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Journal Article
New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation
Knecht, Stefan, Hedegård, Erik Donovan, Keller, Sebastian, Kovyrshin, Arseny, Ma, Yingjin, Muolo, Andrea, Stein, Christopher J, Reiher, Markus
Published in Chimia (01.01.2016)
Published in Chimia (01.01.2016)
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Journal Article
Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions
Hedegård, Erik Donovan, Heiden, Frank, Knecht, Stefan, Fromager, Emmanuel, Jensen, Hans Jørgen Aagaard
Published in The Journal of chemical physics (14.11.2013)
Published in The Journal of chemical physics (14.11.2013)
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Simulating X‑ray Absorption Spectroscopy in Challenging Environments: Methodological Insights from Water-Solvated Ammonia and Ammonium Systems
Larsson, Ernst Dennis, Jørgensen, Frederik Kamper, Reinholdt, Peter, Hedegård, Erik Donovan, Kongsted, Jacob
Published in Journal of chemical theory and computation (14.05.2024)
Published in Journal of chemical theory and computation (14.05.2024)
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Journal Article
Cooperative Co-Activation of Water and Hypochlorite by a Non-Heme Diiron(III) Complex
McPherson, James N, Miller, Christopher J, Wegeberg, Christina, Chang, Yingyue, Hedegård, Erik Donovan, Bill, Eckhard, Waite, T. David, McKenzie, Christine J
Published in Journal of the American Chemical Society (22.09.2021)
Published in Journal of the American Chemical Society (22.09.2021)
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