Publications​

Articles

2026

63 · A radical-polar crossover approach to complex nitrogen heterocycles via the triplet state. Lockhart, Z.; Popescu, M. V.; Alegre-Requena, J. V.; Ahuja, J.; Chai, S.; Paton, R. S.; Smith, M. D. Chem 2026, accepted, DOI: 10.1016/j.chempr.2025.102904.

62 · Machine Learning in Homogeneous Catalysis: Basic Concepts and Best Practices. Dalmau, D.; García-Abellán, S.; Alegre-Requena, J. V. ACS Catal. 2026, 16, 1-11.

61 · CatalySeed – A Reaction Database for Ruthenium-Catalyzed Ethenolysis of Seed Oils with Applications in Machine Learning. Poater, A.; García-Abellán, S.; Alegre-Requena, J. V.; Trzaskowski, B.; Martínez, J. ACS Catal. 2026, 16, 2160-2170.

60 · Hydroquinone/Quinone Cycle for Reductive Photocatalytic Transformations. Alanko, I.; Lenarda, A.; Bao, X.; Genovese, A.; Alegre-Requena, J. V.; Helaja, J. Org. Lett. 2026, 28, 971-976.

59 · Comparing Hyper-optimized Machine Learning Models for Predicting Efficiency Degradation in Organic Solar Cells. Valiente, D.; Rodríguez-Mas, F.; Alegre-Requena, J. V.; Dalmau, D.; Flores, M.; Ferrer, J. C. Expert Syst. Appl. 2026, 296, 128890.

2025

58 · Alkynyl-Gold Carbazole Hybrids: Luminescence and Functionalization via iClick Reactions. Martínez, R. B.; Alegre-Requena, J. V.; Herrera, R. P.; Gimeno, M. C. Inorg. Chem. 2025, 64, 17399-17408.

57 · Photocatalysis as a mechanistic probe for the Staudinger β-Lactam Synthesis. Popescu, M. V.; Parker, N. A.; Jia, Z.; Solon, P.; Maloney, C.; Alegre-Requena, J. V.; Paton, R. S.; Smith, M. D. Chem Catal. 2025, DOI: 10.1016/j.checat.2025.101493.

56 · Isolation of elusive gold-phosphane tellurides: From bonding to σ-hole dynamics. Pérez-Sánchez, J.C.; Ceamanos, C.; Echeverría, J.; Alegre-Requena, J. V.; Herrera, R. P.; Gimeno, M. C. Cell Rep. Phys. Sci. 2025, 6, 102717.

55 · Optimization of Catalysts Using Computational Chemistry, Machine Learning, and Cheminformatics. Dalmau, D.; Alegre-Requena, J. V., in Artificial Intelligence in Catalysis: Experimental and Computational Methodologies (Eds. Valentine P. Ananikov, Mikhail V. Polynski), 2025, pp. 133-156.

54 · Machine Learning Workflows Beyond Linear Models in Low-Data Regimes. Dalmau, D; Sigman, M. S.; Alegre-Requena, J. V. Chem. Sci. 2025, 16, 8555-8560.

53 · Systematic investigation of the role of the epoxides as substrates for CO2 capture in the cycloaddition reaction catalysed by ascorbic acid. Ortiz-García, T.; Posada-Pérez, S.; El-Khchin, L.; Dalmau, D.; Alegre-Requena, J. V.; Solà, M.; D’Elia, V.; Poater, A. Ind. Chem. Mater. 2025, 3, 452-463.

52 · Understanding Chiral Proton Catalysis using Cinchonium Derivatives in aza-Michael Additions. Auria-Luna, F.; Marqués-López, M. E.; Gimeno, M. C.; Alegre-Requena, J. V.; Herrera, R. P. Adv. Syn. Catal. 2025, 367, e202401458.

51 · Scaffold-Adaptive P450 Enzymes Balance Substrate Promiscuity with Catalytic Specificity in Brassicicene Biosynthesis. Chen, Z.; Yuan, W.; Li, F.; Che, A.; Guan, Z.; Hu, Z.; Zhou, Y.; Alegre-Requena, J. V.; Liu, J.; Ye, Y.; Zhang, Y. Org. Lett. 2025, 27, 3595-3600.

50 · A Highly-Active Chemodynamic Agent Based on In Situ Generated Copper Complexes from Copper Hexacyanoferrate Nanoparticles. Bonet-Aleta, J.; Hueso, J. L.; Valls-Chiva, A.; Ruiz-Aranda, I.; Manzanilla, B.; Garcia-Peiro, J. I.; Aina, S.; Urriolabeitia, E.; Alegre-Requena, J. V.; Santamaria, J. Small. 2025, 21, 2412355.

49 · Data-Driven Analysis of Ni-Catalyzed Semihydrogenations of Alkynes. Martinez-Fernandez, M.; Yeamin, Md. B.; Dalmau, D.; Carbó, J. J.; Poater, A.; Alegre-Requena, J. V. Adv. Syn. Catal. 2025, 367, e202401444.

48 · Ultrasound-Enhanced Gelation of Stimuli-Responsive and Biocompatible Phenylalanine-Derived Hydrogels. Buxaderas, E.; Moglie, Y.; Figueroa, A. B.; Alegre-Requena, J. V.; Grijalvo, S.; Saldías, C.; Herrera, R. P.; Marqués-López, E.; Díaz, D. D. Gels 2025, 11, 160.

2024

47 · ROBERT: Bridging the Gap between Machine Learning and Chemistry. Dalmau, D.; Alegre-Requena, J. V. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2024, 14, e1733.

46 · Integrating Digital Chemistry within the Broader Chemistry Community. Dalmau, D.; Alegre-Requena, J. V. Trends Chem. 2024, 6, 459-469.

45 · Recent Advances of Machine Learning Applications in the Development of Experimental Homogeneous Catalysis. Sanosa, N.; Dalmau, D.; Sampedro, D.; Alegre-Requena, J. V.; Funes-Ardoiz, I. Artif. Intell. Chem. 2024, 2, 100068.

44 · Nanoparticle-Catalyzed Transamination under Tumor Microenvironment Conditions: A Novel Tool to Disrupt the Pool of Amino Acids and GSSG in Cancer Cells. Bonet-Aleta, J.; Alegre-Requena, J. V.; Martin-Martin, J.; Encinas-Gimenez, M.; Martín-Pardillos, A.; Martin-Duque, P.; Hueso, J. L.; Santamaria, J. Nano Lett. 2024, 24, 4091-4100.

2023

43 · Catalytic Effects of Active Site Conformational Change in the Allosteric Activation of Imidazole Glycerol Phosphate Synthase. Klem, H.; Alegre-Requena, J. V.; Paton, R. S. ACS Catal. 2023, 13, 16249-16257.

42 · Enantioselective C−P Bond Formation through C(sp3)−H Functionalization. Ardevines, S.; Horn, D.; Alegre-Requena, J. V.; González-Jiménez, M.; Gimeno, M. C.; Marqués-López, E.; Herrera, R. P. Adv. Synth. Catal. 2023, 365, 2152-2158.

  • Top Viewed Paper in 2023

41 · AQME: Automated Quantum Mechanical Environments for Researchers and Educators. Alegre-Requena, J. V.; Sowndarya, S.; Pérez-Soto, R.; Alturaifi, T.; Paton, R. S. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2023, 13, e1663.

40 · Experimental and computational studies of the production of 1,3-butadiene from 2,3-butanediol using SiO2-supported H3PO4 derivatives. Alegre-Requena, J. V.; Hafenstine, G. R.; Huo, X.; Guan, Y.; Stunkel, J.; Baddour, F. G.; Unocic, K. A.; Klein, B. C.; Davis, R. E.; Paton, R. S.; Vardon, D. R.; Kim, S. Chem. Eng. J. 2023, 466, 143346.

39 · Synthesis of Bis(amino acids) Containing the Styryl-cyclobutane Core by Photosensitized [2+2]-cross-cycloaddition of Allyli-dene-5(4H)-oxazolones. Sierra, S.; Dalmau, D.; Alegre-Requena, J. V.; Pop, A.; Silvestru, C.; Marín, M. L.; Boscá, F.; Urriolabeitia, E. P. Int. J. Mol. Sci. 2023, 24, 7583.

2022

38 · Site-selective photocatalytic functionalization of peptides and proteins at selenocysteine. Dowman, L. J.; Kulkarni, S. S.; Alegre-Requena, J. V.; Giltrap, A. M.; Norman, A. R.; Sharma, A.; Gallegos, L. C.; Mackay, A. S.; Welegedara, A. P.; Watson, E. E.; van Raad, D.; Niederacher, G.; Huhmann, S.; Proschogo, N.; Patel, K.; Larance, M.; Becker, C. F. W.; Mackay, J. P.; Lakhwani, G.; Huber, T.; Paton, R. S.; Payne, R. J. Nature Commun. 2022, 13, 6885.

37 · Mechanistic Aspects on [3+2] Cycloaddition (32CA) Reactions of Azides to Nitroolefins: A Computational and Kinetic Study. Kawamura, M. Y.; Alegre-Requena, J. V.; Barbosa, T. M.; Tormena, C. F.; Paton, R. S.; Ferreira, M. A. B. Chem. Eur. J. 2022, 28, e202202294.

36 · Mechanistic Studies Yield Improved Protocols for Base-Catalyzed Anti-Markovnikov Alcohol Addition Reactions. Luo, C.; Alegre-Requena, J. V.;  Sujansky, S. J.; Pajk, S. P.; Gallegos, L. C.; Paton, R. S.; Bandar, J. S. J. Am. Chem. Soc. 2022, 144, 9586-9596.

35 · Sooting Tendencies of Terpenes and Hydrogenated Terpenes as Sustainable Transportation Biofuels. Zhu, J.; Alegre-Requena, J. V.; Cherry, P.; Curtis, D.; Harvey, B. G.; Jabed, M. A.; Kim, S.; McEnally, C. S.; Pfefferle, L. D.; Woodroffe, J.-D. Proc. Comb. Inst. 2022, in press.

34 · Bioderived Ether Design for Low Soot Emission and High Reactivity Transport Fuels. Cho, J.; Kim, Y.; Etz, B. D.; Fioroni, G. M.; Naser, N.; Zhu, J.; Xiang, Z.; Hays, C.; Alegre-Requena, J. V.; St John, P. C.; Zigler, B. T.; McEnally, C. S.; Pfefferle, L. D.; McCormick, R. L.; Kim, S. Sustain. Energy Fuels 2022, 6, 3975-3988.

33 · Homologation of Electron-Rich Benzyl Bromide Derivatives via Diazo C–C Bond Insertion. Modak, A.; Alegre-Requena, J. V.; de Lescure, L.; Rynders, K. J.; Paton, R. S.; Race, N. J. J. Am. Chem. Soc. 2022, 144, 86-92. 

2021 

32 · Phosphorus-Mediated sp2–sp3 Couplings for C–H Fluoroalkylation of Azines. Zhang, X.; Nottingham, K. G.; Patel, C.; Alegre-Requena, J. V.; Levy, J. N.; Paton, R. S.; McNally, A. Nature 2021, 594, 217-222.

31 · Asymmetric Total Synthesis and Determination of the Absolute Configuration of (+)-Srilankenyne via Sequence-Sensitive Halogenations Guided by Conformational Analysis. Jang, H.; Kwak, S. Y.; Lee, D.; Alegre-Requena, J. V.; Kim, H.; Paton, R. S.; Kim, D. Org. Lett. 2021, 23, 1321–1326.

2020 

30 · Fungal-Derived Brevianamide Assembly by a Stereoselective Semi-Pinacolase. Ye, Y.; Du, L.; Zhang, X.; Newmister, S.; McCauley, M.; Alegre-Requena, J. V.; Zhang, W.; Mu, S.; Minami, A.; Fraley, A.; Adrover-Castellano, M.; Carney, N.; Shende, V.; Qi, F.; Oikawa, H.; Kato, H.; Tsukamoto, S.; Paton, R. S.; Williams, R.; Li, S.; Sherman, D. Nature Catal. 2020, 3, 497-506.

29 · Selective Halogenation of Pyridines Using Designed Phosphine Reagents. Levy, J. N.; Alegre-Requena, J. V.; Liu, R.; Paton, R. S.; McNally, A. J. Am. Chem. Soc. 2020, 142, 11295-11305.

28 · Visible-Light-Mediated Heterocycle Functionalization via Geometrically Interrupted [2+2] Cycloaddition. Popescu, M. V.; Mekereeya, A.; Alegre-Requena, J. V.; Paton, R. S.; Smith, M. D. Angew. Chem. Int. Ed. 2020, 59, 23020-23024.

27 · Asymmetric Organocatalyzed aza‐Henry Reaction of Hydrazones: Experimental and Computational Studies. Sonsona, I. G.; Alegre‐Requena, J. V.; Marqués-López, E.; Herrera, R. P.; Gimeno, M. C. Chem. Eur. J. 2020, 26, 5469-5478.

26 · Self‐Assembly of Hollow Organic Nanotubes Driven by Arene Regioisomerism. Alegre-Requena, J. V.; Herrera, R. P.; Díaz, D. D. ChemPlusChem 2020, 85, 2372-2375.

25 · Unconventional Reactivity of Ethynylbenziodoxolone Reagents and Thiols: Scope and Mechanism. Liu, B.; Alegre‐Requena, J. V.; Paton, R. S.; Miyake, G. M. Chem. Eur. J. 2020, 26, 2386-2394.

24 · GoodVibes: Automated Thermochemistry for Heterogeneous Computational Chemistry Data. Luchini, G.; Alegre-Requena, J. V.; Funes-Ardoiz, I.; Paton, R. S. F1000Research 2020, 9, 291.

23 · Simple Iodoalkyne-based Organocatalysts for the Activation of Carbonyl Compounds. Alegre-Requena, J. V.; Valero-Tena, A.; Sonsona, I. G.; Uriel, S.; Herrera, R. P. Org. Biomol. Chem. 2020, 18, 1594-1601.

22 · Sulfonamide as amide isostere for fine-tuning the gelation properties of physical gels. Alegre-Requena, J. V.; Grijalvo, S.; Sampedro, D.; Mayr, J.; Saldías, C.; Marrero-Tellado, J. J.; Eritja, R.; Herrera, R. P.; Díaz, D. D. RSC Adv. 2020, 10, 11481-11492.

2019 

21 · A Pyridine‐Pyridine Cross‐Coupling Reaction via Dearomatized Radical Intermediates. Koniarczyk, J. L.; Greenwood, J. W.; Alegre-Requena, J. V.; Paton, R. S.; McNally, A. Angew. Chem. Int. Ed. 2019, 58, 14882-14886.

20 · Proline Bulky Substituents Consecutively Act as Steric Hindrances and Directing Groups in a Michael/Conia-ene Cascade Reaction under Synergistic Catalysis. Putatunda, S.; Alegre-Requena, J. V.; Meazza, M.; Franc, M.; Rohal’ová, D.; Vemuri, P.; Císařová, I.; Herrera, R. P.; Rios, R.; Veselý, J. Chem. Sci. 2019, 10, 4107-4115.

19 · Understanding Hydrogelation Processes through Molecular Dynamics. Alegre-Requena, J. V.; Saldías, C.; Inostroza-Rivera, R.; Díaz, D. D. J. Mater. Chem. B 2019, 7, 1652-1673.

18 · Data-mining the Diaryl(thio)urea Conformational Landscape: Understanding the Contrasting Behavior of Ureas and Thioureas with Quantum Chemistry. Luchini, G.; Ascough, D. M. H.; Alegre-Requena, J. V.; Gouverneur, V.; Paton, R. S. Tetrahedron 2019, 75, 697-702.

2018 

17 · Heterobiaryl Synthesis by Contractive C–C Coupling via P(V) Intermediates. Hilton, M. C.; Zhang, X.; Boyle, B. T.; Alegre-Requena, J. V.; Paton, R. S.; McNally, A. Science 2018, 362, 799-804.

16 · Organocatalyzed Enantioselective Aldol and Henry Reactions Starting from Benzylic Alcohols. Alegre-Requena, J. V.; Marqués-López, E.; Herrera, R. P. Adv. Synth. Catal. 2018, 360, 124-129.

15 · Synthesis and Supramolecular Self-Assembly of Glutamic Acid-Based Squaramides. Alegre-Requena, J. V.; Häring, M.; Sonsona, I. G.; Abramov, A.; Marqués-López, E.; Herrera, R. P.; Díaz, D. D. Beilstein J. Org. Chem. 2018, 14, 2065-2073.

14 · Non-Enzyme Entrapping Biohydrogels in Catalysis. Häring, M.; Tautz, M.; Alegre-Requena, J. V.; Saldías, C.; Díaz, D. D. Tetrahedron Lett. 2018, 59, 3293-3306.

2017 

13 · “Push-Pull π+/π–” (PPππ) Systems in Catalysis. Alegre-Requena, J. V.; Marqués-López, E.; Herrera, R. P. ACS Catal. 2017, 7, 6430-6439.

12 · Optimizing the Accuracy and Computational Cost in Theoretical Squaramide Catalysis: The Henry Reaction. Alegre-Requena, J. V.; Marqués-López, E.; Herrera, R. P. Chem. Eur. J. 2017, 23, 15336-15347.

2016 

11 · Trifunctional Squaramide Catalyst for Efficient Enantioselective Henry Reaction Activation. Alegre-Requena, J. V.; Marqués-López, E.; Herrera, R. P. Adv. Synth. Catal. 2016, 358, 1801-1809.

10 · Self-assembled Fibrillar Networks of a Multifaceted Chiral Squaramide: Supramolecular Multistimuli-responsive Alcogels. Schiller, J.; Alegre-Requena, J. V.; Marqués-López, E.; Herrera, R. P.; Casanovas, J.; Alemán, C.; Díaz, D. D. Soft Matter 2016, 12, 4361-4374.

9 · Metal-organic Frameworks (MOFs) Bring New Life to Hydrogen-bonding Organocatalysts in Confined Spaces. Alegre-Requena, J. V.; Marqués-López, E.; Herrera, R. P.; Díaz, D. D. CrystEngComm 2016, 18, 3985-3995.

8 · Regulatory Parameters of Self-healing Alginate Hydrogel Networks Prepared via Mussel-Inspired Dynamic Chemistry. Alegre-Requena, J. V.; Häring, M.; Herrera, R. P.; Diaz, D. D. New J. Chem. 2016, 40, 8493-8501.

7 · Synthesis of Luminescent Squaramide Monoesters: Cytotoxicity and Cell Imaging Studies in HeLa Cells. Fernández-Moreira, V.; Alegre-Requena, J. V.; Herrera, R. P.; Marzo, I.; Gimeno, M. C. RSC Adv. 2016, 6, 14171-14177. 

6 · Squaramides with Cytotoxic Activity against Human Gastric Carcinoma Cells HGC-27: Synthesis and Mechanism of Action. Quintana, M.; Alegre-Requena, J. V.; Marqués-López, E.; Herrera, R. P.; Triola, G. MedChemComm 2016, 7, 550-561.

2015 

5 · One-Pot Synthesis of Unsymmetrical Squaramides. Alegre-Requena, J. V.; Marqués-López, E.; Herrera, R. P. RSC Adv. 2015, 5, 33450-33462.

4 · Introduction: Multicomponent Strategies in Multicomponent Reactions. Concepts and Applications for Design and Synthesis. Alegre-Requena, J. V.; Marqués-López, E.; Herrera, R. P. Editors: Marqués-López, E.; Herrera, R. P. J. Wiley & Sons, Inc. Hoboken, NJ, 2015, pp 1-15.

2014 

3 · Organocatalytic Enantioselective Hydrophosphonylation of Aldehydes. Alegre-Requena, J. V.; Marqués-López, E.; Miguel, P. J. S.; Herrera, R. P. Org. Biomol. Chem. 2014, 12, 1258-1264.

2 · Squaramides, Discovering a New Crucial Scaffold. Alegre-Requena, J. V. Synlett 2014, 298-299.

1 · Guanidine Motif in Biologically Active Peptides. Alegre-Requena, J. V.; Marqués-López, E.; Herrera, R. P. Aust. J. Chem. 2014, 67, 965-971.

Patents

 1 · One-Pot Synthesis of Squaramides. Alegre-Requena, J. V.; Marqués-López, E.; Herrera, R. P. Eur. Pat. Appl. 14382260, 2014; WO2016005407 A1 (PCT), 2016.