Andrea Darù, PhD

Person

Currently postdoc at the University of Chicago,
previously postdoc associate at Scripps Research in San Diego



I work on reticular framework materials (MOF/COF), chemical reactivity, catalysis, machine learning and LLM.

PhD in Computational Chemistry at KU Leuven.
Postgraduate degree in Computational Chemistry and Organic Synthesis at the University of Zaragoza.
Master and Bachelor in Chemistry at the University of Ferrara.

Try the tools I develop:



MOF topology prediction

Click here!

MOF/COF synthesis and feature ChatBot (experimental)

Click here!

Visualizer for collected structures from CD4DC projects (test page)

Click here!
Socials: LinkedIn Scholar ORCiD

Publications

Darù, A.*; Anderson, J. S.; Proserpio, D. M.; Gagliardi, L.* Symmetry is the key to the design of reticular frameworks. Adv. Mater. 2025, 2414617.

Sauza-de la Vega, A.; Darù, A.; Nofz, S.; Gagliardi, L.* Designing Molecular Qubits: Computational Insights into First-Row and Group 6 Transition Metal Complexes. Chem. Sci. 2025.

Mao, J.; Jiang, N.; Darù, A.; Filatov, A. S.; Burch, J. E.; Hofmann, J.; Vornholt, S. M.; Chapman, K. W.; Anderson, J. S.*; Ferguson, A. L.*
Structure and Synthesizability of Iron-Sulfur Metal-Organic Frameworks. J. Am. Chem. Soc. 2025.

Kirlikovali, K. O.; Gómez-Torres, A.; Sauza-de la Vega, A.; Darù, A.; Krzyaniak, M. D.; Garg, P.; Malliakas, C. D.; Wasielewski, M. R.; Gagliardi, L.*; Farha, O. K.*
Electronically Tunable Low-Valent Uranium Metallacarboranes. Inorg. Chem. 2025, 64, 4749-4760.

Nguyen, L. H.; Darù, A.; Chheda, S.; Alawadhi, A. H. ; Neumann, S. E.; Wang, L.; Bai, X.; Alawad, M. O.; Borgs, C.; Chayes, J.T.; Sauer, J.; Gagliardi, L.*; Yaghi, O.*
Pinpointing the Onset of Water Harvesting in Reticular Frameworks from Structure. ACS Cent. Sci. 2025.

Yang, S.; Deng, M.; Daley, R. A.; Darù, A.; Wolf, W. J.; George, D. T.; Ma, S.; Werley, B. K.; Samolova, E.; Bailey, J. B.; Gembicky, M.; Marshall, J.; Wisniewski, S.R.; Blackmond, D. G.;* Engle, K. M.* Synthesis of Bisphosphine Mono-oxide Complexes through in-situ Reduction: Scope, Mechanism, and Catalytic Relevance.
J. Am. Chem. Soc. 2024, 147, 409-425.

Hertler, P. R.; Sauza-de la Vega, A.; Darù, A.; Sarkar, A.; Lewis, R. A.; Wu, G.; Gagliardi, L.*; Hayton, T. W.*
A Homoleptic Fe(IV) Ketimide Complex with a Low-Lying Excited State. Chem. Sci. 2024, 15, 16559-16566

Kunstelj, S.; Darù, A.; Sauza-de la Vega, A.; Stroscio, G. D.; Edwards, E.; Gagliardi, L.; Wuttig, A.*
Competitive Valerate Binding Enables RuO2-Mediated Butene Electrosynthesis in Water. J. Am. Chem. Soc. 2024, 146, 20584-20593.

Jiang, N.; Darù, A.; Kunstelj, S.; Vitillo, J. G.; Czaikowski, A. Filatov, M. E.; Wuttig, A.; Gagliardi, L.*; Anderson, J. S.* Catalytic, Spectroscopy, and Theoretical Studies of
Fe4S4-based Coordination Polymers as CPET Mediators for Electrocatalytic CO2 Reduction. J. Am. Chem. Soc. 2024, 146, 12243-12252.

Wang, L.; Darù, A.; Jangid, B.; Chen, J-H.; Jiang, N.; Patel, S. N.; Gagliardi, L.; Anderson, J. S.* Aliovalent Substitution Tunes Physical Properties in a Conductive
Bis(dithiolene) Two-Dimensional Metal-Organic Framework. J. Am. Chem. Soc. 2024, 146, 12063-12073.

Yu, J.; Darù, A.; Deng, M.; Blackmond, D. G.* Prebiotic access to enantioenriched amino acids via peptide-mediated transamination reactions.
PNAS, 2024, 121, e2315447121.

Kurandina, D.; Huang, B.; Xu, W.; Hanikel, N.; Darù, A.; Stroscio, G. D.; Wang, K.; Gagliardi, L.; Toste, F. D.; Yaghi O. M.*
A Porous Crystalline Nitrone-Linked Covalent Organic Framework. Angew. Chem. Int. Ed. 2023, 62, e202307674.

de Gombert, A.; Darù, A.; Ahmed, T. S.; Haibach, M. C.; Li-Matsuura, R.; Yang, D.; Henry, R. F.; Cook, S. P.*; Shekhar, S.*; Blackmond, D. G.* Mechanistic Insight into Cu-Catalyzed C–N Coupling of Hindered Aryl Iodides and Anilines Using a Pyrrol-ol Ligand Enables Development of Mild and Homogeneous Reaction Conditions.
ACS Cat. 2023, 13, 2904-2915.

Darù, A.*; Martín-Fernández, C.; Harvey, J. N. Iron-catalyzed Kumada Cross-coupling Reaction Involving Fe8Me12 and Related Clusters: A Computational Study.
ACS Cat. 2022, 12, 12678-12688.

Hao, W.; Joe, C. L.; Darù, A.; Ayers, S.; Ramirez, A.; Sandhu, B.; Daley, R. A.; Chen, J.S.; Schmidt, M. A.*; Blackmond, D. G.* Kinetic and Thermodynamic Considerations in the Rh-Catalyzed Enantioselective Hydrogenation of 2-Pyridyl-Substituted Alkenes. ACS Cat. 2022, 12, 5961–5969.

Hao, W.; Joe, C. L.; Ayers, S.; Darù, A.; Daley, R. A.; Domanski, M.; Chen, J. S.; Schmidt, M. A.*; Blackmond, D. G.* Ru-Catalyzed Enantioselective Hydrogenation of 2-Pyridyl Substituted Alkenes and Substrate-Mediated H/D Exchange. ACS Cat. 2022, 12, 1150-1160.

Legnani, L.; Darù, A.; Jones, A. X.; Blackmond, D. G.* Mechanistic Insight Into the Origin of Stereoselectivity in the Ribose-Mediated Strecker Synthesis of Alanine.
J. Am. Chem. Soc. 2021, 143, 7852-7858.

Harvey, J. N.; Darù, A. Computational Chemistry and Non-noble Metal-catalyzed Crosscoupling Reaction Mechanisms. Chimia 2020, 74, 467-469.

Pérez–García, P. M.; Darù, A.; Scheerder, A. R.; Lutz, M.; Harvey, J. N.*; Moret, M-E.* Oxidative Addition of Aryl Halides to a Triphosphine Ni(0) Center to Form Pentacoordinate Ni(II) Aryl Species. Organometallics 2020, 39, 1139-1144.

Ploeger, M. L.; Darù, A.; Harvey, J. N.*; Hu, X.* Reductive Cleavage of Azoarene as a Key Step in Nickel-Catalyzed Amidation of Esters with Nitroarenes.
ACS Cat. 2020, 10, 2845-2854.

Darù, A.; Hu, X.*; Harvey, J. N.* Iron-Catalyzed Reductive Coupling of Alkyl Iodides with Alkynes to Yield Cis-Olefins: Mechanistics Insights from Computation.
ACS Omega 2019, 5, 1586-1594.

Ríos-Gutiérrez, M.; Darù, A.; Tejero, T.; Domingo, L. R.*; Merino, P.* A Molecular Electron Density Theory Study of the [3 + 2] Cycloaddition Reaction of Nitrones With
Ketenes. Org. Biomol. Chem. 2017, 15, 1618-1627.

Roca-López, D.; Darù, A.; Tejero, T.; Merino, P.* Revisiting Oxime-Nitrone Tautomerism. Evidences of Nitrone Tautomer Participation in Oxime Nucleophilic Addition
Reactions. RSC Adv. 2016, 6, 22161-22173.

Darù, A.; Roca-López, D.; Tejero, T.; Merino, P.* Revealing Stepwise Mechanisms in Dipolar Cycloaddition Reactions: Computational and Topological Study of the Reaction between Nitrones and Isocyanates J. Org. Chem. 2016, 81, 673-680.

Matute, R.; García-Viñuales, S.; Hayes, H.; Ghirardello, M.; Darù, A.; Tejero, T.; Delso, I.; Merino, P.* Recent Advances in the Preparation of Enantiomerically Pure Hydroxylamines from Nitrones. Curr. Org. Synth. 2016, 13, 669-686.