Poster

• Roy, Tamal; Pogorilyy, Eduard; Kumarananthan, Chubina P. et al. (2024). Unlocking the Potential of 45Ti for PET-imaging: The Formation and Evaluation of the Ti-DOTA Complex . (ekstern lenke)
• Roy, Tamal; Pogorilyy, Eduard; Kumarananthan, Chubina P. et al. (2024). Titanium-45-DOTA for PET-imaging: L'enfant Terrible. (ekstern lenke)
• Foscato, Marco; Occhipinti, Giovanni; Eliasson, Sondre Hilmar Hopen 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)
• Occhipinti, Giovanni; Nascimento, Daniel L.; Ou, Xinrui et al. (2023). Multifaceted Impact of High Trans Influence/Effect in Ru-CAAC Olefin Metathesis Catalysts. (ekstern lenke)
• Himmelstrup, Jonas; Jensen, Vidar Remi; Foscato, Marco et al. (2023). Interplay Between Tridentate Pincer Molybdenum Catalysts and SmI2 in Ammonia Synthesis. (ekstern lenke)
• Foscato, Marco; Smit, Wietse; Occhipinti, Giovanni et al. (2019). Reviving Metathesis: Ethylene-Triggered Formation of Ruthenium-Alkylidene . (ekstern lenke)
• Foscato, Marco; Bernhardt, Paul V.; Bilyi, Jessica K. et al. (2019). Automated design of Fe(II) spin crossover compounds: a successful story. (ekstern lenke)
• Foscato, Marco; Occhipinti, Giovanni; Eliasson, Sondre H. Hopen et al. (2017). In Silico Evaluation of Olefin Metathesis Catalysts: the Importance of Monitoring More than One Elementary Reaction. (ekstern lenke)
• Foscato, Marco; Engel, Julien; Smit, Wietse et al. (2017). Mechanisms Connecting Olefin Metathesis, Catalyst Deactivation, Regeneration, and Isomerization. (ekstern lenke)
• Venkatraman, Vishwesh; Gupta, Mayuri; Foscato, Marco et al. (2015). Evolutionary de Novo Design of Absorbents for CO2 Capture. (ekstern lenke)
• Foscato, Marco; Occhipinti, Giovanni; Venkatraman, Vishwesh et al. (2014). Automated Design of Organometallic Compounds from 3D Fragments. (ekstern lenke)
• Abburu, Sailesh; Venkatraman, Vishwesh; Foscato, Marco et al. (2014). A de novo design approach to enhance the optical properties of azobenzenes. (ekstern lenke)
• Venkatraman, Vishwesh; Foscato, Marco; Occhipinti, Giovanni et al. (2013). QSPR-Guided de novo Design of Organic Photovoltaic Dyes. (ekstern lenke)
• Foscato, Marco; Occhipinti, Giovanni; Venkatraman, Vishwesh et al. (2013). Automatic building of transition metal compounds from fragments: a class-based approach. (ekstern lenke)
• Venkatraman, Vishwesh; Occhipinti, Giovanni; Foscato, Marco et al. (2012). DENOPTIM: De novo OPTimization of Inorganic Molecules. (ekstern lenke)
• Foscato, Marco; Ayala Ortega, Mauricio; Venkatraman, Vishwesh et al. (2012). DENOPTIM: De novo OPTimization of Inorganic Molecules. (ekstern lenke)

Vitenskapelig foredrag

• Foscato, Marco; Ekeli, Jonas Brattebø; Blanco, Christian O. et al. (2024). Automated de Novo Design of Homogeneous Catalysts: Experimentally Validated Multi-Factor Design Criteria. (ekstern lenke)
• Himmelstrup, Jonas; Jensen, Vidar Remi; Foscato, Marco et al. (2024). Interplay Between Tridentate Pincer Molybdenum Catalysts and SmI2 in Ammonia Synthesis. (ekstern lenke)
• Pogorilyy, Eduard; Roy, Tamal; Foscato, Marco et al. (2024). Exploring the Potential of 45Ti in PET Imaging, Formation and Assessment of the Ti-DOTA Complex. (ekstern lenke)
• Roy, Tamal; Pogorilyy, Eduard; Kumarananthan, Chubina P. et al. (2024). Titanium-45-DOTA for PET-imaging . (ekstern lenke)
• Ekeli, Jonas Brattebø; Foscato, Marco; Blanco, Christian O. et al. (2024). Enabling Automated de Novo Design of Catalysts: Experimentally Validated Multi-Factor Design Criteria for Olefin Metathesis. (ekstern lenke)
• Foscato, Marco; Costamagna, Marcello; Grellscheid, David et al. (2024). Hypershape Recognition (HSR): A generalized framework for moment-based molecular similarity. (ekstern lenke)
• Ekeli, Jonas Brattebø; Foscato, Marco; Blanco, Christian et al. (2023). Establishing Protocols for Automated De Novo Design of Olefin Metathesis Catalysts. (ekstern lenke)
• Costamagna, Marcello; Foscato, Marco; Grellscheid, David et al. (2022). Taming cyclicity of Transition Metal Complexes in De Novo Design.. (ekstern lenke)
• Foscato, Marco; Ekeli, Jonas Brattebø; Jensen, Vidar Remi et al. (2022). Protocols for Automated Evaluation of Olefin Metathesis Catalysts.. (ekstern lenke)
• Foscato, Marco; Jensen, Vidar Remi; Fogg, Deryn Elizabeth (2019). Oxidation State Paradigms in Olefin Metathesis. (ekstern lenke)
• Foscato, Marco (2019). Automated Computational Design of Catalysts. (ekstern lenke)
• Foscato, Marco; Jensen, Vidar Remi (2018). Automated in silico design of homogeneous catalysts. (ekstern lenke)
• Jensen, Vidar Remi; Engel, Julien; Smit, Wietse et al. (2017). Loss and Reformation of Ruthenium Alkylidene: Connecting Olefin Metathesis, Catalyst Deactivation, Regeneration, and Isomerization. (ekstern lenke)
• Eliasson, Sondre H. Hopen; Foscato, Marco; Occhipinti, Giovanni et al. (2015). Automated Prediction of Optimized Ruthenium Catalysts for Olefin Metathesis. (ekstern lenke)
• Eliasson, Sondre H. Hopen; Foscato, Marco; Occhipinti, Giovanni et al. (2015). Automated Prediction of Optimized Ruthenium Catalysts for Olefin Metathesis. (ekstern lenke)
• Foscato, Marco; Occhipinti, Giovanni; Jensen, Vidar Remi et al. (2015). Automated design of realistic organometallic complexes and catalysts. (ekstern lenke)
• Foscato, Marco; Occhipinti, Giovanni; Venkatraman, Vishwesh et al. (2014). Automated in Silico Design of Homogeneous Catalysts. (ekstern lenke)
• Alsberg, Bjørn Kåre; Venkatraman, Vishwesh; Gupta, Mayuri et al. (2014). Evolutionary de novo design of absorbents for CO2 capture. (ekstern lenke)

Faglig kapittel

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

Vitenskapelig artikkel

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

Vitenskapelig oversiktsartikkel/review

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

Programvare

• Foscato, Marco; Venkatraman, Vishwesh; Jensen, Vidar Remi et al. (2019). DE Novo OPTimization of In/organic Molecules (DENOPTIM). (ekstern lenke)

Faglig foredrag

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

Vitenskapelig Kapittel/Artikkel/Konferanseartikkel

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

Doktorgradsavhandling

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

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