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Marco Foscato

Researcher, Permanent Researcher

Dr. Marco Foscato is a member of the In silico molecular exploration and design group at the Department of Chemistry.

Dr. Marco Foscato envisions a near future where computational chemistry tasks and computationally assisted molecular design are fully automated to impact maximally on discovery of functional molecules in general and transition-metal catalysts, in particular. To pursue this vision, he develops and apply cheminformatics tools that automate chemical and computational chemistry tasks. Dr. Foscato is the main developer and maintainer of the most versatile and generally applicable software package available for automated de novo design of molecules: De Novo OPTimization of In/organic Molecules (DENOPTIM). Notably, DENOPTIM is the first of its kind to have successfully designed, in a de novo and fully automatic fashion, functional transition metal compounds that were only later experimentally proven to possess the designed property (See Chem. Eur. J. 2018, 24, 5082).

Academic article
  • Show author(s) (2022). The Janus face of high trans-effect carbenes in olefin metathesis: gateway to both productivity and decomposition. Chemical Science.
  • Show author(s) (2021). Bimolecular Coupling in Olefin Metathesis: Correlating Structure and Decomposition for Leading and Emerging Ruthenium−Carbene Catalysts. Journal of the American Chemical Society. 11072-11079.
  • Show author(s) (2020). Ethylene-Triggered Formation of Ruthenium Alkylidene from Decomposed Catalyst. ACS Catalysis. 6788-6797.
  • Show author(s) (2020). Challenging Metathesis Catalysts with Nucleophiles and Brønsted Base: Examining the Stability of State-of-the-Art Ruthenium Carbene Catalysts to Attack by Amines. ACS Catalysis.
  • Show author(s) (2019). DENOPTIM: Software for Computational de Novo Design of Organic and Inorganic Molecules. Journal of Chemical Information and Modeling. 4077-4082.
  • Show author(s) (2018). Spin Crossover in a Hexaamineiron(II) Complex: Experimental Confirmation of a Computational Prediction. Chemistry - A European Journal. 5082-5085.
  • Show author(s) (2018). Rapid decomposition of olefin metathesis catalysts by a truncated N-heterocyclic carbene: Efficient catalyst quenching and n-heterocyclic carbene vinylation. ACS Catalysis. 11822-11826.
  • Show author(s) (2018). Bimolecular Coupling as a Vector for Decomposition of Fast-Initiating Olefin Metathesis Catalysts. Journal of the American Chemical Society. 6931-6944.
  • Show author(s) (2017). Loss and Reformation of Ruthenium Alkylidene: Connecting Olefin Metathesis, Catalyst Deactivation, Regeneration, and Isomerization. Journal of the American Chemical Society. 16609-16619.
  • Show author(s) (2017). Decomposition of Olefin Metathesis Catalysts by Br?nsted Base: Metallacyclobutane Deprotonation as a Primary Deactivating Event. Journal of the American Chemical Society. 16446-16449.
  • Show author(s) (2016). Computer-aided molecular design of imidazole-based absorbents for CO2 capture. International Journal of Greenhouse Gas Control. 55-63.
  • Show author(s) (2015). Ring closure to form metal chelates in 3D fragment-based de novo design. Journal of Chemical Information and Modeling. 1844-1856.
  • Show author(s) (2015). Integration of ligand field molecular mechanics in Tinker. Journal of Chemical Information and Modeling. 1282-1290.
  • Show author(s) (2015). Evolutionary de novo design of phenothiazine derivatives for dye-sensitized solar cells . Journal of Materials Chemistry A. 9851-9860.
  • Show author(s) (2014). Automated design of realistic organometallic molecules from fragments. Journal of Chemical Information and Modeling. 767-780.
  • Show author(s) (2014). Automated building of organometallic complexes from 3D fragments. Journal of Chemical Information and Modeling. 1919-1931.
  • Show author(s) (2013). Thermodynamic analysis of enzyme enantioselectivity: a statistical approach by means of new differential HybridMIF descriptors. Biocatalysis and Biotransformation. 272-280.
Lecture
  • Show author(s) (2019). Changing Oxidation State Paradigms in Ruthenium-Catalyzed Olefin Metathesis.
  • Show author(s) (2017). Loss and Reformation of Ruthenium Alkylidene: Connecting Olefin Metathesis, Deactivation, Regeneration, and Isomerization.
  • Show author(s) (2017). Cheminformatics for the Design of Functional Transition Metal Compounds.
  • Show author(s) (2016). Computational Design of Functional Organometallic Complexes.
  • Show author(s) (2015). Evolutionary de novo design of absorbents for CO2 capture.
  • Show author(s) (2015). Evolutionary de novo design of absorbents for CO2 capture.
Academic lecture
  • Show author(s) (2019). Oxidation State Paradigms in Olefin Metathesis.
  • Show author(s) (2019). Automated Computational Design of Catalysts.
  • Show author(s) (2018). Automated in silico design of homogeneous catalysts.
  • Show author(s) (2017). Loss and Reformation of Ruthenium Alkylidene: Connecting Olefin Metathesis, Catalyst Deactivation, Regeneration, and Isomerization.
  • Show author(s) (2015). Automated design of realistic organometallic complexes and catalysts.
  • Show author(s) (2015). Automated Prediction of Optimized Ruthenium Catalysts for Olefin Metathesis.
  • Show author(s) (2015). Automated Prediction of Optimized Ruthenium Catalysts for Olefin Metathesis.
  • Show author(s) (2014). Evolutionary de novo design of absorbents for CO2 capture.
  • Show author(s) (2014). Automated in Silico Design of Homogeneous Catalysts.
Software
  • Show author(s) (2019). DE Novo OPTimization of In/organic Molecules (DENOPTIM).
Doctoral dissertation
  • Show author(s) (2015). A method for automated de novo design of functional transition-metal compounds.
Academic chapter/article/Conference paper
  • Show author(s) (2015). Evolution inspector: Interactive visual analysis for evolutionary molecular design. 2 pages.
Poster
  • Show author(s) (2019). Reviving Metathesis: Ethylene-Triggered Formation of Ruthenium-Alkylidene .
  • Show author(s) (2019). Automated design of Fe(II) spin crossover compounds: a successful story.
  • Show author(s) (2017). Mechanisms Connecting Olefin Metathesis, Catalyst Deactivation, Regeneration, and Isomerization.
  • Show author(s) (2017). In Silico Evaluation of Olefin Metathesis Catalysts: the Importance of Monitoring More than One Elementary Reaction.
  • Show author(s) (2015). Evolutionary de Novo Design of Absorbents for CO2 Capture.
  • Show author(s) (2014). Automated Design of Organometallic Compounds from 3D Fragments.
  • Show author(s) (2014). A de novo design approach to enhance the optical properties of azobenzenes.
  • Show author(s) (2013). QSPR-Guided de novo Design of Organic Photovoltaic Dyes.
  • Show author(s) (2013). Automatic building of transition metal compounds from fragments: a class-based approach.
  • Show author(s) (2012). DENOPTIM: De novo OPTimization of Inorganic Molecules.
  • Show author(s) (2012). DENOPTIM: De novo OPTimization of Inorganic Molecules.
Academic literature review
  • Show author(s) (2020). Automated in silico design of homogeneous catalysts. ACS Catalysis. 2354-2377.

More information in national current research information system (CRIStin)

WattCat

Led by Prof. Deyn Fogg, the WattCat project (Water-tolerant catalysis: Boosting chemical biology, medicine, and sustainable chemical manufacturing) aims to develop ruthenium-based olefin metathesis catalysts that enable challenging metathesis reactions in the presence of water.

 

eHACS

Led by Prof. Vidar R. Jensen, the eHACS project (Escaping the Combinatorial Explosion: Expert-Enhanced Heuristic Navigation of Chemical Space) aims to integrate modern automated molecular design methods with knowledge-based expert guidance and machine learning. This project includes substantial development of DENOPTIM. Stay tuned for new and outstanding functionality!

 

e-Science for e-Ammonia

Led by Prof. Vidar R. Jensen, this project aims to develop methods for automated design of transition metal catalysts for the so-called e-ammonia process, i.e., ammonia production based on renewable electricity, dinitrogen and water. This project includes substantial development of DENOPTIM. Stay tuned for new and outstanding functionality!

 

 

 

 

DENOPTIM (De Novo OPTimization of In/organic Molecules) is an open source software package for de novo design and virtual screening of functional molecules of any kind. It is meant to be general and pose no limits to the kind of chemistry of the compounds to be designed.

See the development site on GitHub and the original publication on the Journal of Chemical Information and Modeling, here.

 

News:

  • (30 Nov – 1 Dec 2020) Online introductory workshop on DENOPTIM.
  • (Apr 2022) DENOPTIM is now available in the Anconda repository.
  • (9th – 11th, May 2022) Computational molecular design workshop in the NordCO2 summer school: theory and practice of de novo design with DENOPTIM
  • (Aug 2022) A complete list of hand-on tutorials in now available online. From installation to complex de novo design tasks. Have fun!
  • (29 Oct 2022) DENOPTIM is now available on confa-forge!