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).

Conference lecture

• Samantha K. Cormier; Marco Foscato; M. J. Ferguson et al. (2025). Elementary Steps in Olefin Metathesis: Nickelacyclobutanes via Cycloaddition to Nickel 'Alkylidenes'. (external link)
• Eduard Pogorilyy; Tamal Roy; Marco Foscato et al. (2024). Exploring the Potential of 45Ti in PET Imaging, Formation and Assessment of the Ti-DOTA Complex. (external link)
• Jonas Himmelstrup; Vidar Remi Jensen; Marco Foscato et al. (2024). Interplay Between Tridentate Pincer Molybdenum Catalysts and SmI2 in Ammonia Synthesis. (external link)
• Eduard Pogorilyy; Marco Foscato; Tom Christian Holm Adamsen et al. (2025). Advancing PET Imaging with 45Ti: Synthesis and Characterization of the Ti-DOTA Complex. (external link)
• Marco Foscato; Jonas Brattebø Ekeli; Christian O. Blanco et al. (2024). Automated de Novo Design of Homogeneous Catalysts: Experimentally Validated Multi-Factor Design Criteria. (external link)
• Samantha K. Cormier; Marco Foscato; M. J. Ferguson et al. (2024). Metallacyclobutanes from Nickel-Alkylidenes: Gateway to Metathesis and Cyclopropanation. (external link)
• Tamal Roy; Eduard Pogorilyy; Chubina P. Kumarananthan et al. (2024). Titanium-45-DOTA for PET-imaging. (external link)
• Marco Foscato (2019). Automated Computational Design of Catalysts. (external link)
• Marcello Costamagna; Marco Foscato; David Grellscheid et al. (2022). Taming cyclicity of Transition Metal Complexes in De Novo Design.. (external link)
• Marco Foscato; Vidar Remi Jensen; Deryn Elizabeth Fogg (2019). Oxidation State Paradigms in Olefin Metathesis. (external link)
• Marco Foscato; Giovanni Occhipinti; Vishwesh Venkatraman et al. (2014). Automated in Silico Design of Homogeneous Catalysts. (external link)
• Samantha K. Cormier; Marco Foscato; M. J. Ferguson et al. (2025). Elementary Steps in Olefin Metathesis: Nickelacyclobutanes via Cycloaddition to Nickel 'Alkylidenes'. (external link)
• Marco Foscato; Marcello Costamagna; Vidar Remi Jensen (2024). Hypershape Recognition (HSR): A General Framework for Moment-Based Molecular Similarity. (external link)
• Marco Foscato; Marcello Costamagna; David Grellscheid et al. (2024). Hypershape Recognition (HSR): A generalized framework for moment-based molecular similarity. (external link)
• Jonas Brattebø Ekeli; Marco Foscato; Christian O. Blanco et al. (2024). Enabling Automated de Novo Design of Catalysts: Experimentally Validated Multi-Factor Design Criteria for Olefin Metathesis. (external link)
• Marco Foscato; Jonas Brattebø Ekeli; Vidar Remi Jensen et al. (2022). Protocols for Automated Evaluation of Olefin Metathesis Catalysts.. (external link)
• Marco Foscato; Vidar Remi Jensen (2018). Automated in silico design of homogeneous catalysts. (external link)
• Vidar Remi Jensen; Julien Engel; Wietse Smit et al. (2017). Loss and Reformation of Ruthenium Alkylidene: Connecting Olefin Metathesis, Catalyst Deactivation, Regeneration, and Isomerization. (external link)
• Bjørn Kåre Alsberg; Vishwesh Venkatraman; Mayuri Gupta et al. (2014). Evolutionary de novo design of absorbents for CO2 capture. (external link)
• Jonas Brattebø Ekeli; Marco Foscato; Christian Blanco et al. (2023). Establishing Protocols for Automated De Novo Design of Olefin Metathesis Catalysts. (external link)
• Samantha K. Cormier; Marco Foscato; M. J. Ferguson et al. (2024). Metallacyclobutanes from Nickel-Alkylidenes: Gateway to Metathesis and Cyclopropanation. (external link)
• Marcello Costamagna; Marco Foscato; Vidar Remi Jensen (2024). Hypershape Recognition: a Generalised Moment-Based Molecular Similarity Framework. (external link)
• Sondre H. Hopen Eliasson; Marco Foscato; Giovanni Occhipinti et al. (2015). Automated Prediction of Optimized Ruthenium Catalysts for Olefin Metathesis. (external link)
• Sondre H. Hopen Eliasson; Marco Foscato; Giovanni Occhipinti et al. (2015). Automated Prediction of Optimized Ruthenium Catalysts for Olefin Metathesis. (external link)
• Eduard Pogorilyy; Karl Wilhelm Törnroos; Marco Foscato et al. (2025). Advancing PET Imaging with Titanium-45. (external link)
• Marco Foscato; Giovanni Occhipinti; Vidar Remi Jensen et al. (2015). Automated design of realistic organometallic complexes and catalysts. (external link)

Academic article

• Marco Foscato; Vishwesh Venkatraman; Giovanni Occhipinti et al. (2014). Automated building of organometallic complexes from 3D fragments. (external link)
• Paul V. Bernhardt; Jessica K. Bilyj; Victor Brosius et al. (2018). Spin Crossover in a Hexaamineiron(II) Complex: Experimental Confirmation of a Computational Prediction. (external link)
• Marco Foscato; Giovanni Occhipinti; Sondre Hilmar Hopen Eliasson et al. (2024). Automated de Novo Design of Olefin Metathesis Catalysts: Computational and Experimental Analysis of a Simple Thermodynamic Design Criterion. (external link)
• Daniel L. Nascimento; Marco Foscato; Giovanni Occhipinti et al. (2021). Bimolecular Coupling in Olefin Metathesis: Correlating Structure and Decomposition for Leading and Emerging Ruthenium−Carbene Catalysts. (external link)
• Gwendolyn A Bailey; Justin A M Lummiss; Marco Foscato et al. (2017). Decomposition of Olefin Metathesis Catalysts by Br?nsted Base: Metallacyclobutane Deprotonation as a Primary Deactivating Event. (external link)
• Valerio Ferrario; Marco Foscato; Cynthia E. Bert et al. (2013). Thermodynamic analysis of enzyme enantioselectivity: a statistical approach by means of new differential HybridMIF descriptors. (external link)
• Gwendolyn A Bailey; Marco Foscato; Carolyn S. Higman et al. (2018). Bimolecular Coupling as a Vector for Decomposition of Fast-Initiating Olefin Metathesis Catalysts. (external link)
• Giovanni Occhipinti; Daniel L. Nascimento; Marco Foscato et al. (2022). The Janus face of high trans-effect carbenes in olefin metathesis: gateway to both productivity and decomposition. (external link)
• Marcello Costamagna; Marco Foscato; David Grellscheid et al. (2025). Hypershape Recognition: A General Framework for Moment-Based Molecular Similarity. (external link)
• Jonas Brattebø Ekeli; Marco Foscato; Christian O. Blanco et al. (2024). Enabling Automation of de Novo Catalyst Design: An Experimentally Validated, Multifactor Design Metric for Olefin Metathesis. (external link)
• Marco Foscato; Robert J. Deeth; Vidar Remi Jensen (2015). Integration of ligand field molecular mechanics in Tinker. (external link)
• Marco Foscato; Benjamin J. Houghton; Giovanni Occhipinti et al. (2015). Ring closure to form metal chelates in 3D fragment-based de novo design. (external link)
• Vishwesh Venkatraman; Mayuri Gupta; Marco Foscato et al. (2016). Computer-aided molecular design of imidazole-based absorbents for CO2 capture. (external link)
• Marco Foscato; Vishwesh Venkatraman; Vidar Remi Jensen (2019). DENOPTIM: Software for Computational de Novo Design of Organic and Inorganic Molecules. (external link)
• Stephanie A. Rufh; Alexandre Y. Goudreault; Marco Foscato et al. (2018). Rapid decomposition of olefin metathesis catalysts by a truncated N-heterocyclic carbene: Efficient catalyst quenching and n-heterocyclic carbene vinylation. (external link)
• Wietse Smit; Marco Foscato; Giovanni Occhipinti et al. (2020). Ethylene-Triggered Formation of Ruthenium Alkylidene from Decomposed Catalyst. (external link)
• Marco Foscato; Giovanni Occhipinti; Vishwesh Venkatraman et al. (2014). Automated design of realistic organometallic molecules from fragments. (external link)
• Vishwesh Venkatraman; Marco Foscato; Vidar Remi Jensen et al. (2015). Evolutionary de novo design of phenothiazine derivatives for dye-sensitized solar cells. (external link)
• Julien Engel; Wietse Smit; Marco Foscato et al. (2017). Loss and Reformation of Ruthenium Alkylidene: Connecting Olefin Metathesis, Catalyst Deactivation, Regeneration, and Isomerization. (external link)
• Samantha K. Cormier; Marco Foscato; Michael J. Ferguson et al. (2025). Elementary Steps in Olefin Metathesis: Nickelacyclobutanes via Cycloaddition to Nickel Carbenes. (external link)
• Tamal Roy; Eduard Pogorilyy; Chubina Pathma Kumarananthan et al. (2024). Synthesis and stability of the [⁴⁵Ti]Ti-DOTA complex: en route towards aza-macrocyclic ⁴⁵Ti-based radiopharmaceuticals. (external link)
• Daniel Luis do Nascimento; Immanuel Reim; Marco Foscato et al. (2020). Challenging Metathesis Catalysts with Nucleophiles and Brønsted Base: Examining the Stability of State-of-the-Art Ruthenium Carbene Catalysts to Attack by Amines. (external link)

Conference poster

• Marco Foscato; Mauricio Ayala Ortega; Vishwesh Venkatraman et al. (2012). DENOPTIM: De novo OPTimization of Inorganic Molecules. (external link)
• Marco Foscato; Giovanni Occhipinti; Sondre Hilmar Hopen Eliasson et al. (2023). Automated De Novo Design and Experimental Validation of Ru-Catalysts for Metathesis: Testing the Limits of a Correlation-Based Design Criterion. (external link)
• Tamal Roy; Eduard Pogorilyy; Chubina P. Kumarananthan et al. (2024). Unlocking the Potential of 45Ti for PET-imaging: The Formation and Evaluation of the Ti-DOTA Complex. (external link)
• Tamal Roy; Eduard Pogorilyy; Chubina Pathma Kumarananthan et al. (2025). Reactivity of Aza-Macrocycle Chelators with Titanium and Radiolabeling of DOTA with Titanium-45. (external link)
• Vishwesh Venkatraman; Giovanni Occhipinti; Marco Foscato et al. (2012). DENOPTIM: De novo OPTimization of Inorganic Molecules. (external link)
• Marco Foscato; Giovanni Occhipinti; Vishwesh Venkatraman et al. (2014). Automated Design of Organometallic Compounds from 3D Fragments. (external link)
• Marco Foscato; Giovanni Occhipinti; Vishwesh Venkatraman et al. (2013). Automatic building of transition metal compounds from fragments: a class-based approach. (external link)
• Samantha K. Cormier; Marco Foscato; M. J. Ferguson et al. (2024). Metallacyclobutanes from Nickel-Alkylidenes: Opening the Door to Metathesis and Cyclopropanation. (external link)
• Tamal Roy; Eduard Pogorilyy; Chubina P. Kumarananthan et al. (2024). Titanium-45-DOTA for PET-imaging: L'enfant Terrible. (external link)
• Marco Foscato; Paul V. Bernhardt; Jessica K. Bilyi et al. (2019). Automated design of Fe(II) spin crossover compounds: a successful story. (external link)
• Marco Foscato; Julien Engel; Wietse Smit et al. (2017). Mechanisms Connecting Olefin Metathesis, Catalyst Deactivation, Regeneration, and Isomerization. (external link)
• Marco Foscato; Giovanni Occhipinti; Sondre H. Hopen Eliasson et al. (2017). In Silico Evaluation of Olefin Metathesis Catalysts: the Importance of Monitoring More than One Elementary Reaction. (external link)
• Iris Rami; Marco Foscato; Nathalie Reuter et al. (2025). ML-based scoring functions fail to match alchemical free energy predictions. (external link)
• Giovanni Occhipinti; Daniel L. Nascimento; Xinrui Ou et al. (2023). Multifaceted Impact of High Trans Influence/Effect in Ru-CAAC Olefin Metathesis Catalysts. (external link)
• Jonas Himmelstrup; Vidar Remi Jensen; Marco Foscato et al. (2023). Interplay Between Tridentate Pincer Molybdenum Catalysts and SmI2 in Ammonia Synthesis. (external link)
• Vishwesh Venkatraman; Marco Foscato; Giovanni Occhipinti et al. (2013). QSPR-Guided de novo Design of Organic Photovoltaic Dyes. (external link)
• Vishwesh Venkatraman; Mayuri Gupta; Marco Foscato et al. (2015). Evolutionary de Novo Design of Absorbents for CO2 Capture. (external link)
• Sailesh Abburu; Vishwesh Venkatraman; Marco Foscato et al. (2014). A de novo design approach to enhance the optical properties of azobenzenes. (external link)
• Marco Foscato; Wietse Smit; Giovanni Occhipinti et al. (2019). Reviving Metathesis: Ethylene-Triggered Formation of Ruthenium-Alkylidene. (external link)

Lecture

• Marco Foscato (2019). Changing Oxidation State Paradigms in Ruthenium-Catalyzed Olefin Metathesis. (external link)
• Marco Foscato (2017). Cheminformatics for the Design of Functional Transition Metal Compounds. (external link)
• Vishwesh Venkatraman; Mayuri Gupta; Marco Foscato et al. (2015). Evolutionary de novo design of absorbents for CO2 capture. (external link)
• Vishwesh Venkatraman; Mayuri Gupta; Marco Foscato et al. (2015). Evolutionary de novo design of absorbents for CO2 capture. (external link)
• Marco Foscato; Julien Engel; Wietse Smit et al. (2017). Loss and Reformation of Ruthenium Alkylidene: Connecting Olefin Metathesis, Deactivation, Regeneration, and Isomerization.. (external link)
• Marco Foscato; Giovanni Occhipinti; Vidar Remi Jensen (2016). Computational Design of Functional Organometallic Complexes. (external link)

Academic literature review

• Marco Foscato; Vidar Remi Jensen (2020). Automated in silico design of homogeneous catalysts. (external link)

Non-fiction book chapter

• Marco Foscato; Jonas Brattebø Ekeli; Marcello Costamagna et al. (2024). Evolutionary Algorithms and Workflows for De Novo Catalyst Design. (external link)

Doctoral thesis (PhD)

• Marco Foscato; Vidar Remi Jensen (2015). A method for automated de novo design of functional transition-metal compounds. (external link)

Academic book chapter

• Veronika Šoltészová; Marco Foscato; Sondre H. Hopen Eliasson et al. (2015). Evolution inspector: Interactive visual analysis for evolutionary molecular design. (external link)

See a complete overview of publications in 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!