Doktorgradsavhandling

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

Forelesning

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

Kapittel i fagbok

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

Konferanseabstrakt

• Eduard Pogorilyy; Tamal Roy; Chubina Pathma Kumarananthan et al. (2025). Reactivity of Aza-Macrocycle Chelators with Titanium and Radiolabeling of DOTA with Titanium-45. (ekstern lenke)

Konferanseforedrag

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

Konferanseposter

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

Vitenskapelig artikkel

• Marcello Costamagna; Morgan Thomas; Marco Foscato et al. (2026). 3DOpt: Benchmark for Automated Design of 3D Molecular Structures across the Periodic Table. (ekstern lenke)
• Samantha K. Cormier; Marco Foscato; Michael J. Ferguson et al. (2025). Elementary Steps in Olefin Metathesis: Nickelacyclobutanes via Cycloaddition to Nickel Carbenes. (ekstern lenke)
• Marcello Costamagna; Marco Foscato; David Grellscheid et al. (2025). Hypershape Recognition: A General Framework for Moment-Based Molecular Similarity. (ekstern lenke)
• 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. (ekstern lenke)
• 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. (ekstern lenke)
• 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. (ekstern lenke)
• 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. (ekstern lenke)
• 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. (ekstern lenke)
• Wietse Smit; Marco Foscato; Giovanni Occhipinti et al. (2020). Ethylene-Triggered Formation of Ruthenium Alkylidene from Decomposed Catalyst. (ekstern lenke)
• 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. (ekstern lenke)
• Marco Foscato; Vishwesh Venkatraman; Vidar Remi Jensen (2019). DENOPTIM: Software for Computational de Novo Design of Organic and Inorganic Molecules. (ekstern lenke)
• 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. (ekstern lenke)
• Gwendolyn A Bailey; Marco Foscato; Carolyn S. Higman et al. (2018). Bimolecular Coupling as a Vector for Decomposition of Fast-Initiating Olefin Metathesis Catalysts. (ekstern lenke)
• Paul V. Bernhardt; Jessica K. Bilyj; Victor Brosius et al. (2018). Spin Crossover in a Hexaamineiron(II) Complex: Experimental Confirmation of a Computational Prediction. (ekstern lenke)
• 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. (ekstern lenke)
• Julien Engel; Wietse Smit; Marco Foscato et al. (2017). Loss and Reformation of Ruthenium Alkylidene: Connecting Olefin Metathesis, Catalyst Deactivation, Regeneration, and Isomerization. (ekstern lenke)
• Vishwesh Venkatraman; Mayuri Gupta; Marco Foscato et al. (2016). Computer-aided molecular design of imidazole-based absorbents for CO2 capture. (ekstern lenke)
• Marco Foscato; Robert J. Deeth; Vidar Remi Jensen (2015). Integration of ligand field molecular mechanics in Tinker. (ekstern lenke)
• Marco Foscato; Benjamin J. Houghton; Giovanni Occhipinti et al. (2015). Ring closure to form metal chelates in 3D fragment-based de novo design. (ekstern lenke)
• Vishwesh Venkatraman; Marco Foscato; Vidar Remi Jensen et al. (2015). Evolutionary de novo design of phenothiazine derivatives for dye-sensitized solar cells. (ekstern lenke)
• Marco Foscato; Vishwesh Venkatraman; Giovanni Occhipinti et al. (2014). Automated building of organometallic complexes from 3D fragments. (ekstern lenke)
• Marco Foscato; Giovanni Occhipinti; Vishwesh Venkatraman et al. (2014). Automated design of realistic organometallic molecules from fragments. (ekstern lenke)
• 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. (ekstern lenke)

Vitenskapelig bokkapittel

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

Vitenskapelig litteraturgjennomgang

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

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