Browsing Bergen Open Research Archive by Author "Foscato, Marco"
Now showing items 1-8 of 8
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Automated in Silico Design of Homogeneous Catalysts
Foscato, Marco; Jensen, Vidar Remi (Peer reviewed; Journal article, 2020)Catalyst discovery is increasingly relying on computational chemistry, and many of the computational tools are currently being automated. The state of this automation and the degree to which it may contribute to speeding ... -
Bimolecular Coupling in Olefin Metathesis: Correlating Structure and Decomposition for Leading and Emerging Ruthenium−Carbene Catalysts
Nascimento, Daniel L.; Foscato, Marco; Occhipinti, Giovanni; Jensen, Vidar Remi; Fogg, Deryn Elizabeth (Journal article; Peer reviewed, 2021)Bimolecular catalyst decomposition is a fundamental, long-standing challenge in olefin metathesis. Emerging ruthenium–cyclic(alkyl)(amino)carbene (CAAC) catalysts, which enable breakthrough advances in productivity and ... -
Challenging Metathesis Catalysts with Nucleophiles and Brønsted Base: Examining the Stability of State-of-the-Art Ruthenium Carbene Catalysts to Attack by Amines
do Nascimento, Daniel Luis; Reim, Immanuel; Foscato, Marco; Jensen, Vidar Remi; Fogg, Deryn Elizabeth (Journal article; Peer reviewed, 2020)Critical to advancing the uptake of olefin metathesis in leadingcontexts, including pharmaceutical manufacturing, is identification of highlyactive catalysts that resist decomposition. Amines constitute an aggressivechallenge ... -
DENOPTIM: Software for Computational de Novo Design of Organic and Inorganic Molecules
Foscato, Marco; Venkatraman, Vishwesh; Jensen, Vidar Remi (Journal article; Peer reviewed, 2019)A general-purpose software package, termed DE Novo OPTimization of In/organic Molecules (DENOPTIM), for de novo design and virtual screening of functional molecules is described. Molecules of any element and kind, including ... -
Ethylene-Triggered Formation of Ruthenium Alkylidene from Decomposed Catalyst
Smit, Wietse; Foscato, Marco; Occhipinti, Giovanni; Jensen, Vidar Remi (Journal article; Peer reviewed, 2020)Ethylene is known to readily decompose ruthenium-based olefin metathesis catalysts, such as Grubbs second-generation catalyst (GII), by forming the unsubstituted ruthenacyclobutane (Ru-2) that may undergo a 1,2-H shift and ... -
Loss and Reformation of Ruthenium Alkylidene: Connecting Olefin Metathesis, Catalyst Deactivation, Regeneration, and Isomerization
Engel, Julien; Smit, Wietse; Foscato, Marco; Occhipinti, Giovanni; Törnroos, Karl Wilhelm; Jensen, Vidar Remi (Peer reviewed; Journal article, 2017)Ruthenium-based olefin metathesis catalysts are used in laboratory-scale organic synthesis across chemistry, largely thanks to their ease of handling and functional group tolerance. In spite of this robustness, these ... -
A method for automated de novo design of functional transition-metal compounds
Foscato, Marco (Doctoral thesis, 2015-10-05)Systematic application of automated design methods in transition metal and organometallic chemistry is hampered by the limitations of computational tools traditionally developed according to organic chemistry formalisms. ... -
Spin Crossover in a Hexaamineiron(II) Complex: Experimental Confirmation of a Computational Prediction
Bernhardt, Paul V.; Bilyj, Jessica K.; Brosius, Victor; Chernyshov, Dmitry; Deeth, Robert J.; Foscato, Marco; Jensen, Vidar Remi; Mertes, Nicole; Riley, Mark J.; Törnroos, Karl Wilhelm (Peer reviewed; Journal article, 2018-01-06)Single crystal structural analysis of [Fe^II(tame)_2]Cl_2⋅MeOH (tame=1,1,1‐tris(aminomethyl)ethane) as a function of temperature reveals a smooth crossover between a high temperature high‐spin octahedral d^6 state and a ...