Luís Mafra

Principal Researcher

Short CV

Luís Mafra. b 1978, is currently a Principal Researcher at CICECO - Aveiro Institute of Materials, University of Aveiro, Portugal. In 2006, he obtained his PhD from University of Caen (Laboratoire de Catalyse et Spectrochimie), France & University of Aveiro, Portugal, working on solid-state NMR spectroscopy. During this period he developed NMR methodologies to study the structure of hybrid materials using 1H high-resolution CRAMPS NMR techniques and methods to observe quadrupolar nuclei. In 2011 he was a Postdoctoral fellow at Max-Planck-Institut für Polymerforschung, Mainz, Germany. Published ca. 95 SCI research papers and 5 book chapters and gave ca. 55 talks and invited talks at conferences. Since 2010, he has been involved in technology transfer and collaborative research with multiple private companies.

Received various honors & awards, including: 2019 - European Research Council (ERC) Consolidator Grant; 2014 - promoted to Principal Researcher under the national “Investigator FCT” competitive program; 2014 - Adjunct Senior Lecturer honorary title, Sydney University (Australia); 2012 - guest scientist, University of Oviedo, (Spain); 2006 - recipient of Celestino da Costa/Jean Perrin prize; 2009 - António Xavier Bruker prize. He is a member of the editorial board of Solid-state NMR (Elsevier) and regular reviewer of projects from governmental funding agencies of multiple countries.

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Scopus ID: 8877889600

Scientific Interests

My research interests include the combination of advanced solid‐state (SSNMR) techniques with computational methods to study crystal packing interactions in small molecule powdered pharmaceuticals, and acidity in microporous materials (mostly zeolites) relevant for heterogeneous catalysis. Over the last years, I became interested in studying modified (porous) silica chemisorbents relevant for post- and pre-combustion CO2 capture applications. My main interest lies in the tandem use of SSNMR methods and modeling to study CO2 speciation at material’s surfaces using labeled gases containing NMR‐friendly isotopes. I try to develop NMR methodologies suitable to study at the atomic scale the CO2-sorption mechanism in a variety of porous sorbents either in pure CO2, binary mixtures or more complex gas compositions of industrial relevance.

Present Research Group

Present members:


- Supervision of Paul Wiper (postdoctoral worker). Project between UA and BP Amoco Chemical Company and BP Chemicals, Ltd: Development and application of high-resolution solid-state NMR methods to study molecular sieve catalysts of industrial interest.
- Supervision (with Prof. João Rocha and Prof. Beat Meier, ETH Zürich) of Mariana Sardo (postdoctoral worker). Project: Employing high-resolution solid-state NMR at high magic-angle spinning frequencies for structural determination of microcrystalline proteins. (SFRH/BPD/65978/2009).
- Co-supervision (with Prof. João Rocha) of Sérgio Santos (postdoctoral worker). Project: NMR crystallography of powdered solids: a combined computational and experimental investigation. (SFRH/BPD/64752/2009).
- Supervision (in co-tutelle with Prof. Santiago García-Granda, Univ. of Oviedo, Spain) of Oleksii Pustovarenko (PhD student). Project: Modifications of nanoporous hybrid materials for gas conversion. November 2011
- Supervision (with Dr. Eurico Cabrita) of Lin Tian (postdoctoral worker). Project: Development of high-resolution 1H solid-state NMR methods and applications on materials and molecules of biological interest. (PTDC/QUIQUI/ 100998/2008).


Former members:


June 2011 - June 2012
-Supervision (with Dr. José Gomes) of Carlos Rezende (BI grant holder). Project: Development of high-resolution 1H solid-state NMR methods and applications on materials and molecules of biological interest. (PTDC/QUIQUI/ 100998/2008).
March 2011 - June 2011
-Co-supervision (with Dr. Juergen Senker, University of Bayreuth, Germany) of Julia Wack (visitor PhD student). January 2010 - August 2011
-Co-supervision of Yin-feng Han (postdoctoral worker). Project: Design, synthesis and properties of multi-functional transition-lanthanide chiral metal-bioorganic frameworks. (SFRH/BPD/46268/2009).
October 2009 - October 2010
-Supervision of Inês Alves under Initiation Research Grant (BII). Project: Estudos de RMN de materiais com interesse biológico e farmacológico. English translation: NMR studies of materials of biological and pharmaceutical interest. (BII 09 - CICECO).
Since April 2008
-Supervision of Renée Siegel (postdoctoral worker) in methodological developments involving quadrupolar and 1H spins and applications using solid-state NMR spectroscopy. (SFRH/BPD/44355/2008).
January 2008 - January 2009
Co-supervision of Leonel Alegre (postdoctoral worker). Project: From ancient pigments to modern paints: unveiling the secrets of Art with a little help from Nuclear Magnetic Resonance techniques. (SFRH/BPD/40505/2007).
October 2007 - August 2008
Supervision of Cristina Coelho (postdoctoral worker). Project: Development and application of 1H high-resolution NMR techniques to study hybrid solid materials. (SFRH/BPD/34136/2006).
July - August 2007
Supervision of Irina Stan, visiting Ph.D. student from Laboratoire de Catalyse et Spectrochimie, Université de Caen. Project: Basic concepts of solid-state NMR and optimisation of the 1H-14N R3 HETCOR sequence.

Present projects

Selected Publications

Čendak, T., Sequeira, L., Sardo, M., Valente, A., Pinto, M. P., Mafra, L., Detecting proton-transfer in CO2 species chemisorbed on amine-modifi ed mesoporous silicas using 13 C NMR chemical shift anisotropy and smart control of amine surface density. Chem. Eur. J., 2018, Accepted.

Mafra, L., Čendak, T., Schneider, S., Wiper, P. V., Pires, J., Gomes, J. R. B., Pinto, M., The structure of chemisorbed CO 2 species in amine-functionalized mesoporous silicas studied by solid-state NMR and computer modeling. J. Am. Chem. Soc., 139 (2017) 389-408.

Wiper, P. V., Amelse, J., Mafra, L., Multinuclear solid-state NMR characterization of the Brønsted/Lewis acid properties in the BP HAMS-1B (H-[B]-ZSM-5) borosilicate molecular sieve using adsorbed TMPO and TBPO probe molecules. J. Catal., 316 (2014) 240-250.

Mafra, L. and Klinowski, J., Advanced solid-state NMR techniques for the study of molecular sieves. In Encyclopedia of Magnetic Resonance, (Eds Harris, R.K. and Wasylishen, R.), Wiley, 2012, (DOI: 10.1002/9780470034590.emrstm1307).

Mafra, L., Santos, S.M., Siegel, R., Alves, I., Paz, F., Dudenko, D. and Spiess, H. W., Packing interactions in hydrated and anhydrous forms of the antibiotic Ciprofloxacin: a solid-state NMR, X-ray diffraction and computer simulation study. J. Am. Chem. Soc., 134 (2012) 71-74.

Sardo, M., Siegel, R., Santos, S. M., Rocha, J., Gomes, J. R. B., Mafra, L., Combining Multinuclear High-Resolution Solid-State MAS NMR and Computational Methods for Resonance Assignment of Glutathione Tripeptide. J. Phys. Chem. A, 116 (2012) 6711-6719.

Siegel, R., Domingues, E., De Sousa, R., Jérôme, F., Morais, C. M., Bion, N., Ferreira, P., Mafra, L., Understanding the high catalytic activity of propylsulfonic acid-functionalized periodic mesoporous benzenesilicas by high-resolution 1H solid-state NMR spectroscopy. J. Mater. Chem., 22 (2012) 7412-7419.

Mafra, L., Siegel, R., Fernandez, C., Schneider, D., Aussenac, F. and Rocha, J., High-resolution 1H homonuclear dipolar recoupling NMR spectra of biological solids at MAS rates up to 67 kHz. J. Magn. Reson., 199 (2009) 111-114.

Ongoing Supervisions


A Pan-European Solid-State NMR Infrastructure for Chemistry-Enabling Access (PANACEA)

PartnerEuropean Comission
The chemicals industry is one of Europe’s largest manufacturing sectors. Its modernisation relies on the capacity for atomic-level investigation of increasingly complex solid substrates in multifaceted research areas. Advances have been made in the development and use of solid-state nuclear magnetic resonance (NMR) spectroscopy, a powe...

Compreender os mecanismos de sorção em silicatos de Li e Na usados como sorventes de captura de CO2 nos processos de pré/pós- combustão : estratégias para síntese e RMN do estado sólido. (DRI/INDIA/0518/2020)

CoordinatorFundação para a Ciência e a Tecnologia
Captura de CO2; Silicatos de lítio; Propriedades sorventes; RMN do estado sólido

Rationale design of sustainable porous organosilicas for optimal CO2 uptake from biogas (GRACE)

CoordinatorEuropean Comission

Redox-active Metal-Organic Frameworks as Electrode Materials for Lithium-Ion Batteries (RedoxMOFs)

PartnerFundação para a Ciência e a Tecnologia
One of the main concerns of modern society is reducing its dependence on fossil fuels. Due to their low cost and low environmental impact, electrical energy storage devices are among the most promising alternatives to conventional fossil fuels, as the electricity generated from renewable sources may be efficiently stored. In particular, lithium-...

Unveiling CO2 chemisorption mechanisms in solid adsorbents via surface-enhanced ex(in)-situ NMR (NMR4CO2)

CoordinatorEuropean Comission
Reaching a record high of 32.5 gigatonnes in 2017, global CO2 emissions from fossil fuel combustion continue to increase. Adsorption is considered a viable technology to reduce CO2 emissions. Because of its lower regeneration cost, amine-modified porous silica (AMPS) is the most promising CO2-adsorbent material for replacing the decades-old liqu...

Advanced solid-state NMR methods to study CO2 capture mechanisms at variable pressures in nanoporous hybrids (IF/01401/2013/CP1162/CT0012)

CoordinatorFundação para a Ciência e a Tecnologia

Can the carbon and nitrogen linkage patterns reveal the origin of the water-soluble organic matter in atmospheric aerosols? (PTDC/AAG-MAA/2584/2012)

PartnerFundação para a Ciência e a Tecnologia
Atmospheric aerosols Water-soluble organic matter Organic nitrogen Organic aerosols origin

Delivery vehicles of therapeutic gasotransmitters NO and H2S based on nanoporous materials (PTDC/MED-QUI/28721/2017)

PartnerFundação para a Ciência e a Tecnologia

Desenvolvimento de microdispositivos flexiveis a base de microagulhas de biocimento composito para administracao transdermica de fármacos; (FlexMicroDerm)

PartnerFundação para a Ciência e a Tecnologia

Desenvolvimento de novos materiais piezoele?tricos baseados em de pepti?deos auto- organizado nanoestruturados (BioPiezo)

PartnerFundação para a Ciência e a Tecnologia

Design of acid-functionalised periodic mesoporous organosilica catalysts for reactions with/in water (PTDC/QUI-QUI/113678/2009)

PartnerFundação para a Ciência e a Tecnologia
mesoporous materials heterogeneous catalysis acid catalysts organic-inorganic hybrids

Development of High-Resolution 1h Solid-State NMR Methods and Applications on Materials and Molecules of Biological Interest (PTDC/QUI-QUI/100998/2008)

CoordinatorFundação para a Ciência e a Tecnologia
Solid-state NMR spectroscopy High-resolution NMR 1H CRAMPS Ultra-fast MAS

Especies de CO2 formadas a superficie de materiais porosos para aplicacoes ambientais caracterizadas por RMN de polarizacao nuclear dinamica (GAS2MAT-DNPSENS)

PartnerFundação para a Ciência e a Tecnologia

High-resolution solid-state NMR and powder diffraction two complementary techniques for the characterization of organic-inorganic hybrid nanomaterials based on metal phosphates (Acção Integrada Luso-Espanhola E-93/08)

CoordinatorOther National

Metal-Organic Frameworks as light harvesting nanomaterials (FOTOMOF)

Local CoordinatorFundação para a Ciência e a Tecnologia
Polímeros de coordenação; Aceitantes Perilenodiimida ; Material Fotoactivo Nanoestruturado; Conversão luz-electrões

Nano-sized Functional Metal-Organic Frameworks Based on Lanthanide Polyphosphonates (PTDC/QUI-QUI/098098/2008)

PartnerFundação para a Ciência e a Tecnologia
Metal-Organic Frameworks Crystal Engineering Photoluminescent thin films Heterogeneous Catalysts

Polymorphism in pharmaceuticals: new insights from NMR Crystallography (EXPL/QEQ-QFI/2078/2013)

PartnerFundação para a Ciência e a Tecnologia
Solid-state NMR spectroscopy Polymorphism in active pharmaceutical ingredients NMR Crystallography Dynamic nuclear polarization

Variable pressure solid-state NMR methods to study gas-surface interactions in nanoporous sorbent materials for industrial post/pre-combustion CO2 capture (PTDC/QEQ-QAN/6373/2014)

CoordinatorFundação para a Ciência e a Tecnologia
RMN do estado sólido in situ; Captura CO2 e contaminantes a pressão variável; Materiais híbridos inorgânicos-orgânicos; Industrial flue gas streams


Assessing CO2 Capture in Porous Sorbents via Solid-State NMR-Assisted Adsorption Techniques

Marina Ilkaeva, Ricardo Vieira, João Pereira, Mariana Sardo, Ildefonso Marín Montesinos and Luís Mafra
2023, Journal of the Americam Chemical Society.

Understanding CO2 adsorption mechanisms in porous adsorbents: A solid-state NMR survey

Daniel Pereira, Rita Fonseca, Ildefonso Marin-Montesinos, Mariana Sardo, Luís Mafra
2023, Current Opinion in Colloid & Interface Science, 60, Special issue NMR 2022.

Engineering Phosphatidylinositol-4,5-bisphosphate model membranes enriched 1 in endocytic cargo: a neutron reflectometry, AFM and QCM-D structural study

Daniel Pereira, Andreas Santamaria, Nisha Pawar, Javier Carrascosa-Tejedor, Mariana Sardo, Luis Mafra, Eduardo Guzman, David J. Owen, Nathan R. Zaccai, Armando Maestro, Ildefonso Marin-Montesinos
2023, Colloids and Surfaces B: Biointerfaces, 227.

One-Shot Resin 3D-Printed Stators for Low-Cost Fabrication of Magic-Angle Spinning NMR Probeheads

Daniel Pereira, Mariana Sardo, Ildefonso Marín-Montesinos, an Luís Mafra
2023, Anal. Chem., 95, 27.

Elucidating the Germanium Distribution in ITQ-13 Zeolites by Density Functional Theory**

Fischer, M; Bornes, C; Mafra, L; Rocha, J

Elucidating the Nature of the External Acid Sites of ZSM-5 Zeolites Using NMR Probe Molecules

Bornes, C; Stosic, D; Geraldes, CFGC; Mintova, S; Rocha, J; Mafra, L

Exploring Molecular Dynamics of Adsorbed CO2 Species in Amine- Modified Porous Silica by Solid-State NMR Relaxation

Fonseca, R; Vieira, R; Sardo, M; Marin-Montesinos, I; Mafra, L
2022, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 30, 12582-12591.

Moisture effect on the separation of CO2/CH4 mixtures with amine-functionalised porous silicas

Pacheco, M; Bordonhos, M; Sardo, M; Afonso, R; Gomes, JRB; Mafra, L; Pinto, ML

Through-space hopping transport in an iodine-doped perylene-based metal-organic framework

Valente, G; Esteve-Rochina, M; Paracana, A; Rodriguez-Dieguez, A; Choquesillo-Lazarte, D; Orti, E; Calbo, J; Ilkaeva, M; Mafra, L; Hernandez-Rodriguez, MA; Rocha, J; Alves, H; Souto, M

2D Layered Dipeptide Crystals for Piezoelectric Applications

Zelenovskii, PS; Romanyuk, K; Liberato, MS; Brandao, P; Ferreira, FF; Kopyl, S; Mafra, LM; Alves, WA; Kholkin, AL
ISBN: 1616-3028

Characterisation of pharmaceutical solids combining NMR, X-ray diffraction and computer modelling

In María Angeles Canales (Eds.), Biophysical Techniques in Drug Discovery
Mariana Sardo, Inês Martins, Chiara Vladiskovic, M.Teresa Duarte, João Rocha, Norberto Masciocchi and Luís Mafra
2018, 120-169, Royal Society of Chemistry.
ISBN: 978-1-78262-733-3

Calculation of NMR Tensors

In Yuriy A. Abramov (Eds.), Computational Pharmaceutical Solid State Chemistry
L. Mafra, S. M. Santos, M. Sardo, F. Heather
2016, 287-329, John Wiley & Sons, Inc.
ISBN: 978-1-118-70074-7

Solid-state NMR applications in the structural elucidation of small molecules

In Cid, M-M and Bravo, J. (Eds.), Structure Elucidation in Organic Chemistry: The Search for the Right Tools
Sardo, M., Rocha, J. and Mafra, L.
2015, Wiley-VCH.
ISBN: 978-3-527-33336-3

Crystalline molecular sieves

In R. K. Harris and R. Wasylishen (Eds.), Encyclopedia of Magnetic Resonance
Mafra, L. and Klinowski, J.
2013, Chichester, John Wiley & Sons.
ISBN: 9780470034590

Advanced solid-state NMR techniques for the study of molecular sieves

In R. K. Harris and R. Wasylishen (Eds.), Encyclopedia of Magnetic Resonance
Mafra, L. and Klinowski, J.
2013, Chichester, John Wiley & Sons.
ISBN: 9780470034590

Structural Characterization of Zeolites by Advanced Solid State NMR Spectroscopic Methods

In Graham A. Webb (Eds.), Annual Reports on NMR Spectroscopy
Luís Mafra, José Alejandro Vidal-Moya, Teresa Blasco
2012, 77, New York, Elsevier.
ISBN: 978-0-12-408097-3

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