Cover of Inorganic Chemistry journal with scientific illustrations, a beaker with purple liquid, a cup of coffee, a computer keyboard, a gold pen, and some cherries on a white desk.

At MINDlab, our research lies at the intersection of Molecular Design, Functional Materials, Catalysis, and C–H Functionalization, with a strong emphasis on innovation and real-world applications. Our main topics explore:

(i) Design of Functional Metal Complexes, Coordination Polymers, Metal-Organic Frameworks & Advanced (Bio)Materials

(ii) Synthetic & Catalytic Processes in Aqueous Medium; Bioactive, Catalytic, Antimicrobial & Drug-Releasing Materials;

(iii) Catalytic Functionalization of Hydrocarbons & Renewable Feedstocks into Derivatives with Industrial Significance;

(iv) Design of New Methods and Materials for Environmental Remediation, including the Adsorption and/or Degradation of Pollutants.

MINDlab: Recent Publications

  • G. A. Correia, C. H. J. Franco, M. V. Kirillova, F. Gallou, A. M. Kirillov, Adding Value to Terpenes: Copper-Catalyzed Oxidation of α-Pinene in Water under Micellar Conditions. Green Chem. 2025, 27, 3178-3185. https://doi.org/10.1039/D4GC06525E l Featured as a Cover: Green Chem. 2025, 27, 3128. https://doi.org/10.1039/D5GC90051D

    G. A. Correia, C. H. J. Franco, M. V. Kirillova, A. Pradal, G. Poli, F. Gallou, A. M. Kirillov, From α-Pinene Feedstock to Value-Added Products: Scalable and Recyclable Copper(II) Catalysts for Allylic Oxidation. RSC Sustainability, 2025, 3, 3396-3406. https://doi.org/10.1039/D5SU00009B l Featured as a Cover: RSC Sustainability, 2025, 3, 3217. https://doi.org/10.1039/d5su90037a

    M. V. Kirillova, A. Pastor, A. M. Kirillov, Multimetal Layered Double Hydroxides: Synthesis, Characterization, and Synergic Effect in Mild Catalytic Oxidation of Alkanes. Inorg. Chem. 2025, 64, 8668-8677.
    https://doi.org/10.1021/acs.inorgchem.5c00461

    B. H. Fontoura, L. De Souza Ramos, L. V. Dallacorte, M. F. F. Rodrigues, J. A. Marchese, T. A. Fernandes, M. A. A. Da Cunha, V. A. De Lima, S. T. Carpes. Optimization of Extraction of Bioactive Compounds From Piper corcovadensis C.DC Leaves Using a Generalized Linear Model. J. Food Sci. Technol. 2025,
    https://doi.org/10.1007/s13197-025-06433-6

    Y. Chen, X. Fan, H. Wang, J. Gu, M. V. Kirillova, A. M. Kirillov, Coordination Polymers Driven by Urea-Diisophthalate Linkers: From Hydrothermal Assembly and Structural Diversity to Catalytic Applications, Inorg. Chem. 2025, 64, 17960-17971.
    https://doi.org/10.1021/acs.inorgchem.5c03114

    G. A. Correia, C. H. J. Franco, M. V. Kirillova, A. M. Kirillov, Copper Pyridinedicarboxylates: Assembly, Structures, and Catalytic Oxidation of Terpenes. Inorg. Chem. Front. 2025, 12, 5003-5015. https://doi.org/10.1039/D5QI01178G l Featured as a Cover: Inorg. Chem. Front. 2025, 12, 4922. https://doi.org/10.1039/D5QI90071A

    C. I. M. Santos, V. Rosa, M. G. P. M. S. Neves, A. M. Kirillov, M. V. Kirillova, Bioinspired Copper Corrole and Porphyrin Catalysts for Oxidation and Hydrocarboxylation of Alkanes. Mol. Catal. 2025, 587, 115470.
    https://doi.org/10.1016/j.mcat.2025.115470

    B. Shi, X. Kang, X. Fan, H. Wang, J. Gu, M. V. Kirillova, A. M. Kirillov, Coordination Polymers Driven by Diamino-Tetracarboxylates: Hydrothermal Assembly, Structural Features, and Catalytic Application. Cryst. Growth Des. 2025, 25, 5075-5086.
    https://doi.org/10.1021/acs.cgd.5c00607

    L. M. Sprey, T. A. Fernandes, A. M. Kirillov, A. C. Sousa, Biopolymers in Seed Coating for Sustainable Agriculture, ACS Agricultural Sci. Technol.2025, 5, 1779-1791.
    https://doi.org/10.1021/acsagscitech.5c00340

    M. Qi, C. Xin, L. Han, W. Liu, A. M. Kirillov, W. Dou, L. Yang, Dual-functional La/Zn-MOF@Methylphosphonate Composites: Innovating High-Performance Flame Retardancy and Thermal Stability of Epoxy Resin. React. Funct. Polym. 2025, 215, 106379.
    https://doi.org/10.1016/j.reactfunctpolym.2025.106379

    S. Qi, R. Fang, Y. Dong, J. Fan, A. M. Kirillov, L. Yang, DFT Investigation of Mechanism, Regioselectivity, and Chemoselectivity in Rhodium(III)-Catalyzed Oxidative Cyclization of Chalcones with Internal Alkynes. Catal. Sci. Technol. 2025, 15, 4766-4775.
    https://doi.org/10.1039/D5CY00229J

    S. Mal, C. H. J. Franco, B. Kumar, A. M. Kirillov, S. Das, Exploring Uracil Derivatives: Synthesis, Crystal Structure Insights, and Antibacterial Activity. CrystEngComm, 2025, 27, 3456-3466. https://doi.org/10.1039/d5ce00362h l Featured as a Cover: CrystEngComm, 2025, 27, 3396. https://doi.org/10.1039/D5CE90075A

    S. C. Oliveira-Alves, T. A. Fernandes, S. Lourenço, J. Granja-Soares, A. B. Silva, M. R. Bronze, S. Catarino, S. Canas. Storage Time in Bottle: Influence on Physicochemical and Phytochemical Characteristics of Wine Spirits Aged Using Traditional and Alternative Technologies. Molecules 2025, 30, 2018.
    https://doi.org/10.3390/molecules30092018

    P. R. S. Wenceslau, A. S. N. Aguiar, V. S. Duarte, L. R. Almeida, C. H. J. Franco, G. L. B. Aquino, J. E. Queiroz, A. O. Maldaner, H. B. Napolitano. Comprehensive Analysis of Pyrazoline Analogs: Exploring Their Antioxidant Potential as Biofuel Additives. ACS Omega 2025, 10, 40843-40856.
    https://doi.org/10.1021/acsomega.5c00398 l Featured as a Cover, vol. 10, issue 36, 2025.

    L. Shi, M. Qi, L. Han, W. Liang, A. M. Kirillov, W. Dou, W. Liu, L. Yang, Bifunctional Lanthanide MOFs with Phosphorus Ligands: Selective Luminescent Detection of Borides and CO2 Conversion. Inorg. Chem. 2025, 64, 5086-5097.
    https://doi.org/10.1021/acs.inorgchem.4c05296

    I. Caldeira, O. Anjos, C. Vitória, S. Oliveira-Alves, T. A. Fernandes, S. Canas, S. Catarino. The Interplay of Bottle Storage and Wood Ageing Technology: Volatile and Sensory Profiles of Wine Spirits Aged with Chestnut Wood. Food Bioprocess Technol. 2025, 18, 1983-1996.
    https://doi.org/10.1007/s11947-024-03573-z

    R. Abazari, S. Sanati, M. Nadafan, D. B. Cordes, A. M. Z. Slawin, A. M. Kirillov, Elevating the Optical Nonlinearity: Design, Synthesis, and Properties of a Mixed-Ligand Zinc(II) Metal–Organic Framework. ACS Appl. Mater. Interfaces 2025, 17, 17066-17074.
    https://doi.org/10.1021/acsami.4c22681

    G.M. Reis, R.S. Nunes, G.T.M. Xavier, M.V. Kirillova, A.M. Kirillov, D. Mandeli, W.A. Carvalho, From Citrus Waste to Value: Optimizing Sulfonated Carbons for Limonene Upcycling into Value-Added Products. RSC Sustainability, 2025, 3, 1122-1135.
    https://doi.org/10.1039/D4SU00348A

    R. Abazari, S. Sanati, W.K. Fan, M. Tahir, S. Nayak, K. Parida, M. El-Shahat, R.M. Abdelhameed, D.S. Nesterov, A.M. Kirillov, J. Qian, Design and Engineering of MOF/LDH Hybrid Nanocomposites and LDHs Derived from MOF Templates for Electrochemical Energy Conversion/Storage and Environmental Remediation, Coord. Chem. Rev. 2025, 523, 216256.
    https://doi.org/10.1016/j.ccr.2024.216256

  • T. A. Fernandes, F. Macedo, R.G. Cabral, T. Guiu, C. H. J. Franco, P. Jorge, A. C. Sousa, V. André, N. Cerca, A. M. Kirillov, Sulfonyldibenzoate Coordination Polymers as Bioactive Dopants for Polysaccharide Films with Antibacterial and Antibiofilm Properties. RSC Appl. Interfaces 2024, 1, 98-109. https://doi.org/10.1039/D3LF00123G l Featured on a back Cover: RSC Appl. Interfaces, 2024, 1, 208, https://doi.org/10.1039/D4LF90009J

    W. Zhang, X.-J. Yang, A.M. Kirillov, L. Yang, R. Fang, Density Functional Theory Rationalization of the Mechanism, Selectivity, and Role of Substituents in Au(I)-Catalyzed Synthesis of Pyrazolines and Dihydropyridines, J. Org. Chem. 2024, 89, 18209-18217. https://doi.org/10.1021/acs.joc.4c02087

    A.N. Bilyachenko, V.N. Khrustalev, I.S. Arteev, L.S. Shul’pina, N.S. Ikonnikov, M.V. Kirillova, E.S. Shubina, A.M. Kirillov, Y.N. Kozlov, N.N. Lobanov, K.G. Ragimov, D. Sun, Cu12-Methylsilsesquioxane Cage Decorated with Cu(dppe)2 Moieties for Mild Oxidative Functionalization of Alkanes, Inorg. Chem. 2024, 63, 20404-20414. https://doi.org/10.1021/acs.inorgchem.4c02806

    H. Zhang, J. Gu, M.V. Kirillova, A.M. Kirillov, Terphenyl-Tricarboxylate Coordination Polymers: From Hydrothermal Assembly to Structural Diversity and Catalytic Application, Cryst. Growth Des. 2024, 24, 9207-9222. https://doi.org/10.1021/acs.cgd.4c01221

    I.F.M. Costa, C.H.J. Franco, D.S. Nesterov, V. André, L.C.J. Pereira, A.M. Kirillov, Exploring the Assembly, Structures, and Magnetism of Cyanometallate-Driven Coordination Polymers. Cryst. Growth Des. 2024, 24, 7466-7476. https://doi.org/10.1021/acs.cgd.4c00557

    L. Daniel, A. Karam, C. H. J. Franco, C. Conde, A. S. De Morais, J. Mosnier, I. Fonta, W. Villarreal, B. Pradines, D. R. M. Moreira, M. Navarro. Metal(Triphenylphosphine)-Atovaquone Complexes: Synthesis, Antimalarial Activity, and Suppression of Heme Detoxification. Inorg. Chem. 2024, 63, 17087–17099. https://doi.org/10.1021/acs.inorgchem.4c02751

    G. Yan, J. Ma, S. Qi, A.M. Kirillov, L. Yang, R. Fang, DFT Rationalization of the Mechanism and Selectivity in a Gold-Catalyzed Oxidative Cyclization of Diynones with Alcohols. Phys. Chem. Chem. Phys. 2024, 26, 28484-28494. https://doi.org/10.1039/D4CP01700E

    I. F. M. Costa, C. H. J. Franco, D. S. Nesterov, V. André, L. C. J. Pereira, A. M. Kirillov, Alkoxy-Bridged Dicopper(II) Cores Meet Tetracyanonickelate Linkers: Structural, Magnetic, and Theoretical Investigation of Cu/Ni Coordination Polymers. J. Phys. Chem. C 2024, 128, 6053-6064. https://doi.org/10.1021/acs.jpcc.3c08112

    S. Sanati, R. Abazari, A. M. Kirillov, Bimetallic NiCo Metal−Organic Frameworks with High Stability and Performance Toward Electrocatalytic Oxidation of Urea in Seawater. Inorg. Chem. 2024, 63, 15813-15820. https://doi.org/10.1021/acs.inorgchem.4c01850

    S. W. Jaros, M. Florek, B. Bażanów, J. Panek, A. Krogul-Sobczak, M. Conceição Oliveira, J. Król, U. Śliwińska-Hill, D. S Nesterov, A. M. Kirillov, P. Smoleński, Silver Coordination Polymers Driven by Adamantoid Blocks for Advanced Antiviral and Antibacterial Biomaterials. ACS Appl. Mater. Interfaces 2024, 16, 13411–13421. https://doi.org/10.1021/acsami.3c15606

    A. Fanourgiakis, E. Chachlaki, N. Plesu, D. Choquesillo-Lazarte, A. M. Kirillov, K. D. Demadis, Multidimensional Hybrid Metal Phosphonate Coordination Networks as Synergistic Anticorrosion Coatings. Inorg. Chem. 2024, 63, 16018-16036. https://doi.org/10.1021/acs.inorgchem.4c02545

    J. Ma, S. Qi, G. Yan, A. M. Kirillov, L. Yang, R. Fang. DFT Study on the Mechanisms and Selectivities in Rh(III)-Catalyzed [5+1] Annulation of 2-Alkenylanilides and 2-Alkylphenols with Allenyl Acetates. J. Org. Chem. 2024, 89, 8562-8577. https://doi.org/10.1021/acs.joc.4c00517

    S. Oliveira-Alves, S. Lourenço, T. A. Fernandes, S. Canas. Coumarins in Spirit Beverages: Sources, Quantification, and Their Involvement in Quality, Authenticity, and Food Safety. Appl. Sci. 2024, 14, 1010. https://doi.org/10.3390/app14031010

    V. Zavalinich, G. Z. Elek, P. Vailhé, I. Novikau, V. Syakhovich, A. M. Kirillov, M. Lopp, U. Masiuk, D. Kananovich, Ligand-Tailored Divergence of Copper-catalyzed Aerobic Oxidation of Cyclopropanols. Application to the Practical Synthesis of β-Aminoketones and β-Enaminones. Adv. Synth. Catal. 2024, 366, 4485-4496. https://doi.org/10.1002/adsc.202400490

    J. Ma, S. Qi, G. Yan, A. M. Kirillov, L. Yang, R. Fang, Interplay of Ligand-Controlled Reaction Pathways: DFT Analysis of Mechanisms and Selectivities in Pd-Catalyzed Semireduction of Allenamides. Mol. Catal. 2024, 560, 114126. https://doi.org/10.1016/j.mcat.2024.114126

    H. Guan, T. S. Liu, L. Shi, L. Ma, A. M. Kirillov, W. Liu, L. Yang, W. Dou, Synergic Improvements in Flame Retardant and Dielectric Properties of Hybrid Epoxy Resin Composites Bearing a Dimethyl Methylphosphonate-Loaded Zeolitic Imidazole Framework. New J. Chem. 2024, 48, 5745-5759. https://doi.org/10.1039/D3NJ04806C

    G. Yan, J. Ma, S. Qi, A.M. Kirillov, L. Yang, R. Fang, Oxidative Functionalization of Yndiamides Catalyzed by Gold(I) or Brønsted Acid Systems: Computational Study of Mechanism, Selectivity Patterns, and Effects of Substituents. Catal. Sci. Technol. 2024, 14, 689-703. https://doi.org/10.1039/D3CY01231J

  • K. I. Trusau, P. Jorge, A. C. Sousa, T. A. Fernandes, V. André, M. V. Kirillova, A. I. Usevich, N. Cerca, A. M. Kirillov, Degradable Copper(II)-Doped Starch-Based Biopolymeric Films with Antibacterial Activity, RSC Sustainability 2023, 1, 866. https://doi.org/10.1039/D2SU00150K l Featured as a Cover: RSC Sustainability 2023, 1, 652. https://doi.org/10.1039/D3SU90022C

    R. G. Cabral, G. Viegas, R. Pacheco, A. C. Sousa, M. P. Robalo. Sustainable Synthesis, Antiproliferative and Acetylcholinesterase Inhibition of 1,4- and 1,2-Naphthoquinone Derivatives. Molecules 2023, 28, 1232. https://doi.org/10.3390/molecules28031232

    L. S. Andrade, H. L. B. Lima, C. T. P. Silva, W. L. N. Amorim, J. G. R. Poço, A. López-Castillo, M. V. Kirillova, W. A Carvalho, A. M. Kirillov, D. Mandelli, Metal–Organic Frameworks as Catalysts and Biocatalysts for Methane Oxidation: The Current State of the Art. Coord. Chem. Rev. 2023, 481, 215042. https://doi.org/10.1016/j.ccr.2023.215042

    T. A. Fernandes, T. A. G. Duarte, A. S. Mestre, M. J. G. Ferreira, A. M. B. D. Rego, A. M. Ferraria, M. V. Kirillova, A. P. Carvalho, M. J. Calhorda, Sisal-Derived Acid-Char Molybdenum Catalyst for Reductive Deoxygenation of Sulfoxides. Catal. Today 2023, 426, 114388. https://doi.org/10.1016/j.cattod.2023.114388

    M. Chen, R. Abazari, S. Sanati, J. Chen, M. Sun, C. Bai, A. M. Kirillov, Y. Zhou, G. Hu. Compositional Engineering of HKUST‐1/Sulfidized NiMn‐LDH on Functionalized MWCNTs as Remarkable Bifunctional Electrocatalysts for Water Splitting. Carbon Energy, 2023, 5, e459 https://doi.org/10.1002/cey2.459 l Featured as a Cover: Carbon. Energy, 2023, 5, e515, https://doi.org/10.1002/cey2.515

    S. Qi, J. Ma, G. Yan, A. M. Kirillov, L. Yang, R. Fang, Theoretical Analysis of a Three-Component Reaction between Two Diazo Compounds and a Hydroxylamine Derivative: Mechanism, Enantioselectivity, and Effect of Cooperative Catalysis. J. Org. Chem. 2023, 88, 17215-17226. https://doi.org/10.1021/acs.joc.3c02061

    X. Fan, H. Wang, J. Gu, D. Lv, B. Zhang, J. Xue, M. V. Kirillova, A. M. Kirillov, Coordination Polymers from an Amino-Functionalized Terphenyl-Tetracarboxylate Linker: Structural Multiplicity and Catalytic Properties. Inorg. Chem. 2023, 62, 17612-17624. https://doi.org/10.1021/acs.inorgchem.3c01905 l Featured as a Cover, vol. 62, issue 43: https://pubs.acs.org/toc/inocaj/62/43

    S. I. Pedro, T. A. Fernandes, Â. Luís, A. M. M. Antunes, J. C. Gonçalves, J. Gominho, E. Gallardo, O. Anjos. First Chemical Profile Analysis of Acacia Pods. Plants 2023, 12, 3486. https://doi.org/10.3390/plants12193486

    Y. Hu, R. Abazari, S. Sanati, M. Nadafan, C. L. Carpenter-Warren, A. M. Z. Slawin, Y. Zhou, A. M. Kirillov, A Dual-Purpose Ce(III)–Organic Framework with Amine Groups and Open Metal Sites: Third-Order Nonlinear Optical Activity and Catalytic CO2 Fixation. ACS Appl. Mater. Interfaces 2023, 15, 37300-37311. https://doi.org/10.1021/acsami.3c04506

    M. Sun, R. Abazari, J. Chen, C. M. Hussain, Y. Zhou, A. M. Kirillov, Encapsulation of H4SiW12O40 into an Amide-Functionalized MOF: A Highly Efficient Nanocomposite Catalyst for Oxidative Desulfurization of Diesel Fuel. ACS Appl. Mater. Interfaces 2023, 15, 52581-52592. https://doi.org/10.1021/acsami.3c12374

    A. N. Bilyachenko, V. N. Khrustalev, G. S. Astakhov, A. Y. Zueva, I. S. Arteev, Y. V. Zubavichus, A. A. Korlyukov, P. V. Dorovatovskii, L. S. Shul’pina, N. S. Ikonnikov, M. V. Kirillova, E. S. Shubina, Y. N. Kozlov, A. M. Kirillov, G. B. Shul’pin, Cagelike Rb2-, K2-, and Na2-Tetracopper(II) Silsesquioxanes with Quaternary Ammonium Cations: Synthesis, Structures, and Catalytic Activity. Organometallics, 2023, 42, 2577-2589. https://doi.org/10.1021/acs.organomet.2c00649

    S. Roy, S. Mal, R. Banik, S. Das, L. Dlháň, J. Titis, R. Boca, A. M. Kirillov, A. S. Novikov, P. Hazendonk, R. J. Butcher, A. Bauza, A. Frontera, Two Isostructural Complexes of Ni(II) and Zn(II) with Violurate and Pyridine: A Detailed Structural, Theoretical, Magnetic, and NMR Investigation. CrystEngComm, 2023, 25, 6503-6511. https://doi.org/10.1039/D3CE00871A

    L. Wan, K. Liu, A. M. Kirillov, R. Fang, L. Yang, Fabrication of Cellulose Filters Incorporating Metal–Organic Frameworks for Efficient Nicotine Adsorption from Cigarette Smoke. Langmuir, 2023, 39, 5364-5374. https://doi.org/10.1021/acs.langmuir.2c03454

    S.-S. Dai, X.-J. Yang, R. Fang, A. M. Kirillov, L. Yang, A DFT study of Ni-catalyzed (3+3)-annulation between donor–acceptor cyclopropanes and diaziridines. Org. Chem. Front. 2023, 10, 1948-1958, https://doi.org/10.1039/D3QO00186E

    S. W. Jaros, U. K. Komarnicka, A. Kyzioł, B. Pucelik, D. S. Nesterov, A. M. Kirillov, P. Smoleński, A New 1D Coordination Polymer Built of 1,3,5-Triaza-7-phosphaadamantane Aminophosphine, Diclofenac and Silver, the Method of Preparation and Use thereof. Intern. Patent Appl. WO2023200346, 2023.

Our Recent Projects & Contracts (Competive Funding)

    • CHAIR (PI PT team: Alex Kirillov), 2020-2024, EU ITN Horizon, Call: H2020-MSCA-ITN-2019, EU project 860762

    • MOFbioFILM (PI: Alex Kirillov), 2018-2022, Portugal 2020 & FCT, LISBOA-01-0145-FEDER-029697, IST/PT

    • CATCH4LIFE (PI: Marina Kirillova), 2021-2025, PTDC/QUI-QIN/3898/2020, IST/PT

    • OXYREBRAND (PI IST: Tiago Fernandes), 2018-2022, POCI-01-0145-FEDER-027819

    • PolyBioPrint (PI: Tiago Fernandes), 2025-2027, 2023.14308.PEX

    • BioPolymers (PI: Catarina Sousa), 3 IPL/ISEL projects, 2022-2026

    • CEEC Individual (PI: Tiago Fernandes), 2020-2026

    • CEEC Individual (PI: Marina Kirillova), 2019-2025

    • Margarita Salas Contract (PI: Adrián Pastor), 2022-2023

    • CEEC Individual (PI: Adrián Pastor), 2025-2030

Blue circular logo for MIND LAB with words: Molecular, Design, Innovation on the circle, stylized laboratory glassware and tools integrated into the text.

MINDlab: Molecular Design & Innovation Laboratory