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We use theory to find broad general patterns in chemistry and to make predictions, which can hopefully guide new experiments. Our interest stretches from bonding in small molecules all the way to metalloenzymes and neuronal receptors. To these ends we use an arsenal of theoretical methods:
1.Bonding in small molecules is studied with valence bond (VB) theory or multi-reference methods such as MRCI, CASSCF and CASPT2.
2.Reactivity of small molecules is studied with density functional theory (DFT), coupled cluster theory and multi-reference methods. The reactivity patterns are subsequently organized by usage of VB modeling.
3.Structure and reactivity of metalloenzymes are studied by means of DFT and hybrid DFT/ molecular mechanical (MM) methods, hence DFT/MM.
4.For metalloenzymes and neuronal receptors we use molecular dynamic (MD) simulations.
We use theory to find broad general patterns in chemistry and to make predictions, which can hopefully guide new experiments. Our interest stretches from bonding in small molecules all the way to metalloenzymes and neuronal receptors. To these ends we use an arsenal of theoretical methods:
1.Bonding in small molecules is studied with valence bond (VB) theory or multi-reference methods such as MRCI, CASSCF and CASPT2.
2.Reactivity of small molecules is studied with density functional theory (DFT), coupled cluster theory and multi-reference methods. The reactivity patterns are subsequently organized by usage of VB modeling.
3.Structure and reactivity of metalloenzymes are studied by means of DFT and hybrid DFT/ molecular mechanical (MM) methods, hence DFT/MM.
4.For metalloenzymes and neuronal receptors we use molecular dynamic (MD) simulations.
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ANGEWANDTE CHEMIE-INTERNATIONAL EDITIONpp.e202318629-e202318629, (2024)
ACS PHYSICAL CHEMISTRY AU (2024)
Journal of the American Chemical Society (2023)
CHEMICAL SCIENCEno. 37 (2023): 10329-10339
ISRAEL JOURNAL OF CHEMISTRYno. 7-8 (2023)
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JACS AUno. 12 (2023): 3259-3269
Elsevier eBookspp.252-254, (2023)
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