Adrià Gil-Mestres (F71B-9B4D-88D4)

Curriculum Vitae

Adrià Gil-Mestres

Adrià Gil-Mestres. Concluiu o(a) Doutoramento em Programa de química teórica e computacional em 2006 pelo(a) Universitat Autònoma de Barcelona. Atua na(s) área(s) de Ciências Exatas com ênfase em Química com ênfase em Química Física. No seu currículo Ciência Vitae os termos mais frequentes na contextualização da produção científica, tecnológica e artístico-cultural são: DNA; phenanthroline; polyoxometalates; metal complexes; graphene; amino acids; peptides; dft; post hartree-fock; molecular mechanics; molecular dynamics ; QM/MM; oncology; bacterial resistence ; hydrogen storage; mass spectrometry; weak interactions; G-quadruplexes; phosphoester bond; catalysis; biofuel. Fiz alguns pós-doutoramentos com a Prof.ª Marie-Laure Bocquet (École Normale Superiéure de Lyon) e o Prof. Gilles Frapper (Université de Poitiers) nos quais estudei a adsorção de água e flavinas em superfícies metálicas e a adsorção de átomos de metais de transição em superfícies grafíticas. Fiz também um pós-doutoramento com o Prof. Carles Bo (Institut Català d'Investigació Química) e estive a estudar a estrutura e reatividade dos polioxometalatos gigantes à base de Mo e dos polioxoperoxuranatos à base de uranilo. Realizei outro pós-doutoramento no grupo da Prof. ª Maria José Calhorda (Universidade de Lisboa) no qual estudei a interação da fenantrolina e derivados com as bases do ADN. Estive a trabalhar com o meu projeto autónomo como investigador no CIC-nanogune (2017 - 2020) e a estudar a intercalação de sistemas organometálicos no ADN e a hidrólise da ligação fosfodiéster no ADN por POMs. Atualmente, e depois de ter sido contratado como professor na Université Lorraine (2020 - 2021) e Investigador Sénior ARAID no ISQCH/CSIC - UNIZAR (2021 - 2022) trabalho desde 2022 como Professor e Investigador Serra Húnter na Universitat de Lleida na minha linha de investigação em Nanobiotecnologia Computacional e aplicações à biomedicina e Ciência dos Materiais. No que diz respeito aos meus interesses atuais, devo dizer que, devido à minha experiência em aminoácidos, peptídeos, ácidos gordos e bases de ADN/ARN e à minha experiência em polioxometalatos, estou a tentar misturar todos estes conceitos para conhecer potenciais aplicações médicas dos polioxometalatos e de alguns complexos metálicos. Ou seja, estou a tentar compreender a interação de polioxometalatos e outros complexos metálicos com biomoléculas e a tentar perceber como alguns processos biológicos são modificados quando estes polioxometalatos e/ou complexos metálicos são incorporados nestes processos, de forma a dar algumas dicas sobre a aplicação de polioxometalatos e complexos metálicos em medicina. Além disso, também estou a tentar compreender o comportamento dos complexos metálicos Spin-Crossover para aplicações em Ciência dos Materiais.

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Identification

Personal identification

Full name: Adrià Gil-Mestres

Citation names

Adrià Gil

Author identifiers

Ciência ID: F71B-9B4D-88D4
ORCID iD: 0000-0002-7161-980X
Google Scholar ID: https://scholar.google.com/citations?user=RDaEppoAAAAJ&hl=en
Researcher Id: C-6383-2014
Scopus Author Id: 7202429526

Email addresses

agilmestres@fc.ul.pt (Professional)
adria.gil@udl.cat (Professional)
adriagilmestres@gmail.com (Personal)

Telephones

Mobile phone

(+34) 600862909 (Personal)

Addresses

Av. Alcalde Rovira Roure, 191, 25198, Lleida, Lleida, Spain (Professional)
La Muralla, 25, 43700, El Vendrell, Catalunya, Spain (Personal)

Websites

https://dqfas.udl.cat/en/personal/personal-docent/detall-professor/index.html?enc=Mzk3MjA5OTE= (Professional)
https://ciencias.ulisboa.pt/pt/tags/adri%C3%A0-gil-mestres (Professional)

Knowledge fields

Exact Sciences - Chemical Sciences - Physical Chemistry

Languages

Language	Speaking	Reading	Writing	Listening	Peer-review
Catalan (Mother tongue)
Spanish; Castilian	Proficiency (C2)	Proficiency (C2)	Proficiency (C2)	Proficiency (C2)	Proficiency (C2)
Portuguese	Advanced (C1)	Proficiency (C2)	Advanced (C1)	Proficiency (C2)	Advanced (C1)
English	Advanced (C1)	Proficiency (C2)	Advanced (C1)	Advanced (C1)	Upper intermediate (B2)
French	Advanced (C1)	Advanced (C1)	Upper intermediate (B2)	Advanced (C1)	Intermediate (B1)
Italian	Intermediate (B1)	Advanced (C1)	Intermediate (B1)	Advanced (C1)	Intermediate (B1)
German	Elementary (A2)	Elementary (A2)	Elementary (A2)	Elementary (A2)	Elementary (A2)
Basque	Elementary (A2)	Elementary (A2)	Elementary (A2)	Elementary (A2)	Elementary (A2)
Aragonese	Beginner (A1)	Beginner (A1)	Beginner (A1)	Beginner (A1)	Beginner (A1)
Asturian; Bable	Beginner (A1)	Beginner (A1)	Beginner (A1)	Beginner (A1)	Beginner (A1)
Galician	Advanced (C1)	Proficiency (C2)	Upper intermediate (B2)	Proficiency (C2)	Upper intermediate (B2)
Occitano (after 1500); Provencal	Beginner (A1)	Upper intermediate (B2)	Beginner (A1)	Upper intermediate (B2)	Beginner (A1)

Education

	Degree	Classification
2006 Concluded	Programa de química teórica e computacional (Doctor) Universitat Autònoma de Barcelona, Spain "Structure and Reactivity of Hydrogen-Bonded Radical Cations: Application to Amino Acids and Peptides" (THESIS/DISSERTATION)	EXCELENTE "CUM LAUDE"
2003/05/23 Concluded	Química Teòrica i Computacional (Master) Fundació Universitat Autónoma de Barcelona, Spain "Incidència de la ionització en el trencament dels enllaços A-H en espècies AHn: Desprotonació, deshidrogenació i formació de complexos d’hidrogen molecular" (THESIS/DISSERTATION)	Excellent
2000/09/29 Concluded	Certificate for pedagogical aptitude (C. A. P) (Especialização pós-licenciatura) Universitat Rovira i Virgili, Spain
1999/10/01 Concluded	Chemistry (Bachelor) Universitat Rovira i Virgili, Spain

Affiliation

Science

	Category Host institution	Employer
2017/10/01 - Current	Researcher (Research)	Universidade de Lisboa Instituto de Biossistemas e Ciências Integrativas, Portugal
	Universidade de Lisboa Instituto de Biossistemas e Ciências Integrativas, Portugal
2021/09/01 - 2022/08/31	Contracted Researcher (Research)	Agencia Aragonesa para la Investigacion y Desarrollo, Spain
	Instituto de Sintesis Quimica y Catalisis Homogenea, Spain (...)
2017/10/01 - 2020/09/30	Contracted Researcher (Research)	CIC nanoGUNE Consolider, Spain
	CIC nanoGUNE Consolider, Spain
2012/09/01 - 2012/11/30	Visiting Researcher (Research)	Université de Poitiers, France
	Institut de Chimie des Milieux et Matériaux de Poitiers, France
2010/07/19 - 2012/07/18	Contracted Researcher (Research)	Institut Catala d'Investigacio Quimica, Spain
	Institut Catala d'Investigacio Quimica, Spain
2010/04/16 - 2010/07/15	Contracted Researcher (Research)	Université de Poitiers, France
	Laboratoire de Catalyse en Chimie Organique de Poitiers, France
2010/01/15 - 2010/04/15	Visiting Researcher (Research)	Université de Poitiers, France
	Laboratoire de Catalyse en Chimie Organique de Poitiers, France
2009/01/11 - 2009/12/31	Contracted Researcher (Research)	Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany
	Friedrich-Alexander-Universität Erlangen-Nürnberg Exzellenzcluster Engineering of Advanced Materials, Germany
2008/12/01 - 2008/12/31	Contracted Researcher (Research)	Université de Poitiers, France
	Laboratoire de Catalyse en Chimie Organique de Poitiers, France
2008/09/01 - 2008/11/30	Visiting Researcher (Research)	Université de Poitiers, France

2007/02/01 - 2008/01/31	Postdoc (Research)	École normale supérieure de Lyon, France
	École normale supérieure de Lyon, France

Teaching in Higher Education

	Category Host institution	Employer
2024/09/01 - Current	Associate Professor (University Teacher)	Universitat de Lleida, Spain
	Universitat de Lleida Escola Tècnica Superior d'Enginyeria Agrària, Spain
2022/12/01 - 2024/08/31	Lecturer (University Teacher)	Universitat de Lleida, Spain
	Universitat de Lleida Escola Tècnica Superior d'Enginyeria Agrària, Spain
2020/10/01 - 2021/08/31	Assistant Professor (University Teacher)	Université de Lorraine, France
	Université de Lorraine, France
2013/01/05 - 2017/09/30	Invited Assistant Professor (University Teacher)	Fundação da Faculdade de Ciências da Universidade de Lisboa, Portugal
	Universidade de Lisboa Centro de Química e Bioquímica, Portugal
2012/12/01 - 2012/12/31	Visiting Professor (University Teacher)	Université de Poitiers, France
	Institut de Chimie des Milieux et Matériaux de Poitiers, France
2004/09/15 - 2005/09/14	Assistant Professor (University Teacher)	Universitat Autònoma de Barcelona, Spain
	Universitat Autònoma de Barcelona Facultat de Ciències, Spain
2004/03/01 - 2004/09/14	Assistant (University Teacher)	Universitat Autònoma de Barcelona, Spain
	Universitat Autònoma de Barcelona Facultat de Ciències, Spain
2003/09/15 - 2004/02/29	Assistant (University Teacher)	Universitat Autònoma de Barcelona, Spain
	Universitat Autònoma de Barcelona Facultat de Ciències, Spain
2002/09/15 - 2003/09/14	Assistant (University Teacher)	Universitat Autònoma de Barcelona, Spain
	Universitat Autònoma de Barcelona Facultat de Ciències, Spain
2001/09/15 - 2001/12/31	Assistant (University Teacher)	Universitat Autònoma de Barcelona, Spain
	Universitat Autònoma de Barcelona Facultat de Ciències, Spain
2001/01/17 - 2001/09/14	Assistant (University Teacher)	Universitat Autònoma de Barcelona, Spain
	Universitat Autònoma de Barcelona Facultat de Ciències, Spain

Others

	Category Host institution	Employer
2001/12/01 - 2002/07/31	Support and training research grant. Research topics: Structure and reactivity of peptide radical cations.	Universitat Autònoma de Barcelona, Spain
	Universitat Autònoma de Barcelona Facultat de Ciències, Spain

Projects

Grant

	Designation	Funders
2013/01/01 - 2017/09/30	COMPUTATIONAL DESIGN OF BIOACTIVE ORGANOMETALLIC COMPLEXES AND POLYOXOMETALATE DERIVATIVES FOR CATALYTIC PROCESSES INVOLVING NUCLEOTIDES. MEDICAL APPLICATIONS SFRH/BPD/89722/2012 Principal investigator Universidade de Lisboa Centro de Química e Bioquímica, Portugal	Fundação para a Ciência e a Tecnologia Concluded
2016/02/01 - 2016/03/31	Theoretical Studies on the Combustion Mechanism of Cyclic Species Containing Oxygen COST-STSM-ECOST-STSM-CM1404-010216-069907 Principal investigator Laboratoire Réactions et Génie des Procédés, France	European Cooperation in Science and Technology Concluded
2012/09/01 - 2012/11/30	Reactivity of glycerol surfaces, green solvent for catalysis in organic synthesis No Reference Principal investigator Institut de Chimie des Milieux et Matériaux de Poitiers, France	Conseil Régional de la Région Poitou-Charentes Concluded
2010/04/18 - 2010/07/17	Functionalized carbon nanotubes and fuel cells. Quantum chemistry modelling. No reference Principal investigator Laboratoire de Catalyse en Chimie Organique de Poitiers, France	Conseil Régional de la Région Poitou-Charentes Concluded
2008/09/01 - 2008/11/30	Functionalized carbon nanotubes and fuel cells. Quantum chemistry modelling. No Reference Principal investigator Laboratoire de Catalyse en Chimie Organique de Poitiers, France	Conseil Régional de la Région Poitou-Charentes Concluded

Contract

	Designation	Funders
2020/01/01 - 2023/12/31	Instituto de Biosistemas & Ciências Integrativas Biosystems and Integrative Sciences Institute UIDP/04046/2020 UIDB/04046/2020 Researcher Universidade de Lisboa Instituto de Biossistemas e Ciências Integrativas, Portugal	Fundação para a Ciência e a Tecnologia Ongoing
2018/09/01 - 2022/08/31	NANOBIOSOLUÇÕES IN SILICO: CONCEPÇÃO COMPUTACIONAL DE COMPLEXOS METÁLICOS Y POLIOXOMETALATOS BIOATIVOS PARA APLICACIONES MÉDICAS PTDC/QUI-QFI/29236/2017 Principal investigator Universidade de Lisboa Instituto de Biossistemas e Ciências Integrativas, Portugal	Fundação para a Ciência e a Tecnologia Ongoing
2018/09/01 - 2022/08/31	IN SILICO NANOBIOSOLUTIONS: COMPUTATIONAL DESIGN OF BIOACTIVE METAL COMPLEXES AND POLYOXOMETALATES FOR MEDICAL APPLICATIONS PTDC/QUI-QFI/29236/2017 FCiênciasID Associação para a Investigação e Desenvolvimento de Ciências, Portugal	Fundação para a Ciência e a Tecnologia Concluded
2017/10/01 - 2020/09/30	NANOBIOSOLUCIONES - NANOBIOSOLUCIONES IN SILICO: DISEÑO COMPUTACIONAL DE COMPLEJOS METÁLICOS Y POLIOXOMETALATOS BIOACTIVOS PARA APLICACIONES MÉDICAS No Reference Principal investigator CIC nanoGUNE Consolider, Spain	Gipuzkoako Foru Aldundia Ongoing
2019/04/02 - 2020/04/01	COMPUNANOBIOSOL - COMPUTATIONAL NANOBIOSOLUTIONS: IN SILICO DRUG DESIGN OF EFFICIENT METAL COMPLEXES AND POLYOXOMETALATES FOR CANCER TREATMENTS AND ANTIBIOTIC RESISTANCE PRACE project n. 2018194602 Principal investigator Cineca, Italy	Partnership for Advanced Computing In Europe Ongoing
2019/01/01 - 2019/12/31	Biosystems & Integrative Sciences Institute UID/Multi/04046/2019 FCiênciasID Associação para a Investigação e Desenvolvimento de Ciências, Portugal Universidade de Lisboa Instituto de Biossistemas e Ciências Integrativas, Portugal Instituto Nacional de Saúde Doutor Ricardo Jorge, Portugal Universidade do Minho, Portugal Universidade de Lisboa Faculdade de Ciências, Portugal Fundação da Faculdade de Ciências da Universidade de Lisboa, Portugal Universidade do Porto Faculdade de Ciências, Portugal	Fundação para a Ciência e a Tecnologia Concluded
2019/01/01 - 2019/12/31	Center of Chemistry and Biochemistry UID/Multi/00612/2019 FCiênciasID Associação para a Investigação e Desenvolvimento de Ciências, Portugal Universidade de Lisboa Centro de Química e Bioquímica, Portugal Universidade de Lisboa Faculdade de Ciências, Portugal Fundação da Faculdade de Ciências da Universidade de Lisboa, Portugal	Fundação para a Ciência e a Tecnologia Concluded
2015/01/01 - 2017/12/31	Strategic Project - UI 612-3013-2015 Pest-OE/QUI/UI0612/2014 Researcher Universidade de Lisboa Centro de Química e Bioquímica, Portugal	Fundação para a Ciência e a Tecnologia Concluded
2013 - 2014	Strategic Project - UI 612-3013-2013 Pest-OE/QUI/UI0612/2013 Other Universidade de Lisboa Centro de Química e Bioquímica, Portugal	Fundação para a Ciência e a Tecnologia Concluded
2012 - 2014	Modelización computacional de compuestos de interés en nanociencia y catálisis: Nucleación, confinamiento y reactividad CTQ2011-29054-C02-02 Researcher Institut Catala d'Investigacio Quimica, Spain	Gobierno de España Concluded
2010 - 2012	Modelado computacional de polioxometalatos (POMs) gigantes PTQ-09-02-01378 Principal investigator Institut Catala d'Investigacio Quimica, Spain	Gobierno de España Concluded
2009 - 2011	De complejos monometálicos a clústers polinucleares y superficies: Aplicaciones en catálisis y nanociencia CTQ2008-06549-CO2- 02/BQU Researcher Institut Catala d'Investigacio Quimica, Spain	Gobierno de España Concluded
2006 - 2009	Inelastic Spectroscopy Simulations of wetting structure on metals JCJC06_148337 Post-doc École normale supérieure de Lyon, France	Agence nationale de la recherche Concluded
2006 - 2009	MO, DFT, Fluid-Particle dynamics No code Researcher Friedrich-Alexander-Universität Erlangen-Nürnberg Exzellenzcluster Engineering of Advanced Materials, Germany	Concluded
2005 - 2008	Activación de biomoléculas. Estudios computacionales y de espectrometría de masas CTQ2005-08797-C02-02 Other Universitat Autònoma de Barcelona, Spain	Gobierno de España Concluded
2005 - 2008	Grup d'Estudis teòrics d'activació de biomolècules 2005-SGR-00244 Other Universitat Autònoma de Barcelona, Spain	Generalitat de Catalunya Agència de Gestió d'Ajuts Universitaris i de Recerca Concluded
2001 - 2004	Grup d'estructura i reactivitat química SGR-00182 Other Universitat Autònoma de Barcelona, Spain	Generalitat de Catalunya Agència de Gestió d'Ajuts Universitaris i de Recerca Concluded
2001 - 2004	Ionización y activación por cationes metálicos de sistemas de interés bioquímico. Estudios teóricos y de espectrometría de masas BQU2002-04112-C02-01 Other Universitat Autònoma de Barcelona, Spain	Gobierno de España Concluded

Outputs

Publications

Book chapter

Ángel Sánchez-González; Bandeira, Nuno A. G.; Adrià Gil; Maria José Calhorda. "The Interaction of Molybdenum Complexes and Polyoxometalates with DNA Models". In Advances in Health and Disease, edited by Lowell T. Duncan, 1-43. New York, United States: NOVA, 2022.
Published
Adrià Gil; Maria José Calhorda. "Phenanthroline and Its Molybdenum Complexes". In A Closer Look at Phenanthroline, edited by Amies, W., 1-66. New York, United States: Ed. Nova Science Publishers, Inc., 2020.
Published

Journal article

Jose Lanuza; Ángel Sanchez-Gonzalez; Xabier Lopez; Adria Gil. "How can polyoxometalates have phosphodiesterase Activity? Unravelling the catalytic effect of heptamolybdate in the hydrolysis of phosphodiester models". Inorganic Chemistry Communications (2025): https://doi.org/10.1016/j.inoche.2025.113908.
10.1016/j.inoche.2025.113908
Marcos A. Bento; Tiago Gomes; Frederico F. Martins; Adrià Gil; Liliana P. Ferreira; Sónia Barroso; Clara S. B. Gomes; Yann Garcia; Paulo N. Martinho. "The role of intermolecular interactions in [Fe(X-salEen)2]ClO4 spin crossover complexes". Dalton Transactions (2024): https://doi.org/10.1039/D4DT00400K.
10.1039/D4DT00400K
Mato-López, Lucía; Sar-Rañó, Antía; Fernández, Miguel Riopedre; Díaz-Prado, María Luz; Gil, Adrià; Sánchez-González, Ángel; Fernández-Bertólez, Natalia; et al. "Relationship between structure and cytotoxicity of vanadium and molybdenum complexes with pyridoxal derived ligands". Journal of Inorganic Biochemistry 235 (2022): 111937. https://doi.org/10.1016/j.jinorgbio.2022.111937.
10.1016/j.jinorgbio.2022.111937
Ángel Sánchez-González; Pierre Grenut; Adrià Gil. "Influence of conventional hydrogen bonds in the intercalation of phenanthroline derivatives with DNA: The important role of the sugar and phosphate backbone". Journal of Computational Chemistry 43 11 (2022): 804-821. https://doi.org/10.1002/jcc.26836.
10.1002/jcc.26836
Gil, Adrià; Carbó, Jorge J.. "Computational Modelling of the Interactions Between Polyoxometalates and Biological Systems". Frontiers in Chemistry 10 (2022): https://doi.org/10.3389/fchem.2022.876630.
10.3389/fchem.2022.876630
Esteves, Teresa; Ferreira, Flávio A.; Mota, Ana Teresa; Sánchez-González, Ángel; Gil, Adrià; Andrade, Késsia H. S.; Afonso, Carlos A. M.; Ferreira, Frederico Castelo. "Greener Strategy for Lupanine Purification from Lupin Bean Wastewaters Using a Molecularly Imprinted Polymer". ACS Applied Materials & Interfaces 14 16 (2022): 18910-18921. https://doi.org/10.1021/acsami.2c02053.
10.1021/acsami.2c02053
Iker Ortiz de Luzuriaga; Ángel Sánchez-González; Wojciech Synoradzki; Xabier Lopez; Adrià Gil. "Unravelling the binding affinity and selectivity of molybdenum(ii) phenanthroline complexes with DNA G-quadruplexes by using linear-scaling DFT studies. The important role of ancillary ligands". Physical Chemistry Chemical Physics (2022): https://doi.org/10.1039/D2CP02241A.
10.1039/D2CP02241A
Iker Ortiz de Luzuriaga; Sawssen Elleuchi; Khaled Jarraya; Emilio Artacho; Xabier López; Adrià Gil. "Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules". Physical Chemistry Chemical Physics (2022): https://doi.org/10.1039/D2CP00214K.
10.1039/D2CP00214K
Á.Sánchez-González; N. A. G. Bandeira; I. Ortiz de Luzuriaga; F. M. L. Martins; S. Elleuchi; K. Jarraya; J. Lanuza; et al. Corresponding author: Adrià Gil. "New Insights on the Interaction of Phenanthroline Based Ligands and Metal Complexes and Polyoxometalates with Duplex DNA and G-Quadruplexes". Molecules 26 16 (2021): 4737-4737. https://doi.org/10.3390/molecules26164737.
10.3390/molecules26164737
Jose Lanuza; Ángel Sánchez-González; Nuno A. G. Bandeira; Xabier Lopez; Adrià Gil. "Mechanistic Insights into Promoted Hydrolysis of Phosphoester Bonds by MoO2Cl2(DMF)2". Inorganic Chemistry (2021): https://doi.org/10.1021/acs.inorgchem.1c01088.
10.1021/acs.inorgchem.1c01088
Frederico F. Martins; Ángel Sánchez-González; Jose Lanuza; Haralampos N. Miras; Xabier Lopez; Nuno A. Bandeira; Adrià Gil. "Probing the Catalytically Active Species in POM-Catalysed DNA-Model Hydrolysis**". Chemistry – A European Journal (2021): https://doi.org/10.1002/chem.202004989.
10.1002/chem.202004989
Frederico F. Martins; Ángel Sánchez-González; Jose Lanuza; Haralampos N. Miras; Xabier Lopez; Nuno A. Bandeira; Adrià Gil. "Cover Feature: Probing the Catalytically Active Species in POM-Catalysed DNA-Model Hydrolysis (Chem. Eur. J. 35/2021)". Chemistry – A European Journal (2021): https://doi.org/10.1002/chem.202101593.
10.1002/chem.202101593
Filipe Ferreira da Silva; Tiago Cunha; Andre Rebelo; Adrià Gil; Maria José Calhorda; Gustavo García; Oddur Ingólfsson; Paulo Limão-Vieira. "Electron-Transfer-Induced Side-Chain Cleavage in Tryptophan Facilitated through Potassium-Induced Transition-State Stabilization in the Gas Phase". The Journal of Physical Chemistry A (2021): https://doi.org/10.1021/acs.jpca.1c00690.
10.1021/acs.jpca.1c00690
Fernandes, Tiago A.; Mendo, Sofia G.; Ferreira, Liliana P.; Neng, Nuno R.; Oliveira, M. Conceição; Gil, Adrià; Carvalho, Maria Deus; et al. "Photocatalytic degradation of acetaminophen and caffeine using magnetite-hematite combined nanoparticles: kinetics and mechanisms". Environmental Science and Pollution Research (2021): 1-16. http://dx.doi.org/10.1007/s11356-020-12016-z.
Published • 10.1007/s11356-020-12016-z
Sánchez-González, Ángel; Gil, Adrià. "Elucidating the intercalation of methylated 1,10-phenanthroline with DNA: the important weight of the CH/H interactions and the selectivity of CH/pi and CH/n interactions". RSC Advances 11 3 (2021): 1553-1563. http://dx.doi.org/10.1039/d0ra07646e.
Published • 10.1039/d0ra07646e
Iker Ortiz de Luzuriaga; Xabier lopez; Adrià Gil. "Learning to model G-quadruplexes, current methods and perspectives". Annual Review of Biophysics 50 (2021): 209-243. https://doi.org/10.1146/annurev-biophys-060320-091827.
Published
Ángel Sánchez-González; Tarsila G. Castro; Manuel Melle-Franco; Adrià Gil. "From groove binding to intercalation: unravelling the weak interactions and other factors modulating the modes of interaction between methylated phenanthroline-based drugs and duplex DNA". Physical Chemistry Chemical Physics (2021): https://doi.org/10.1039/D1CP04529F.
10.1039/D1CP04529F
Elleuchi, Sawssen; Ortiz de Luzuriaga, Iker; Sanchez-Gonzalez, Ángel; Lopez, Xabier; Jarraya, Khaled; Calhorda, Maria José; Gil, Adrià. "Computational Studies on the Binding Preferences of Molybdenum(II) Phenanthroline Complexes with Duplex DNA. The Important Role of the Ancillary Ligands". Inorganic Chemistry 59 17 (2020): 12711-12721. http://dx.doi.org/10.1021/acs.inorgchem.0c01793.
10.1021/acs.inorgchem.0c01793
Gil, Adrià; Sanchez-Gonzalez, Angel; Branchadell, Vicenç. "Unraveling the Modulation of the Activity in Drugs Based on Methylated Phenanthroline When Intercalating between DNA Base Pairs". Journal of Chemical Information and Modeling 59 9 (2019): 3989-3995. http://dx.doi.org/10.1021/acs.jcim.9b00500.
Published • 10.1021/acs.jcim.9b00500
Yann Fenard; Adrià Gil; Guillaume Vanhove; Hans-Heinrich Carstensen; Kevin M. Van Geem; Phillip R. Westmoreland; Olivier Herbinet; Frédérique Battin-Leclerc. "A model of tetrahydrofuran low-temperature oxidation based on theoretically calculated rate constants". Combustion and Flame 191 (2018): 252-269. https://doi.org/10.1016/j.combustflame.2018.01.006.
10.1016/j.combustflame.2018.01.006
Montserrat Manadé; Francesc Viñes; Adrià Gil; Francesc Illas. "On the H2 interactions with transition metal adatoms supported on graphene: a systematic density functional study". Physical Chemistry Chemical Physics 20 5 (2018): 3819-3830. https://doi.org/10.1039/C7CP07995H.
10.1039/C7CP07995H
Realista, S.; Quintal, S.; Martinho, P.N.; Melato, A.I.; Gil, A.; Esteves, T.; de Deus Carvalho, M.; et al. "Electrochemical studies and potential anticancer activity in ferrocene derivatives". Journal of Coordination Chemistry 70 2 (2017): 314-327. http://www.scopus.com/inward/record.url?eid=2-s2.0-84995554302&partnerID=MN8TOARS.
10.1080/00958972.2016.1257125
Aurellia Galliot; Adrià Gil; Maria José Calhorda. "Effects of oxygenation on the intercalation of 1,10-phenanthroline-5,6/4,7-dione between DNA base pairs: a computational study". Physical Chemistry Chemical Physics 19 25 (2017): 16638-16649. https://doi.org/10.1039/C7CP00532F.
10.1039/C7CP00532F
Adrià Gil; Meneses, G; Widmann, C; Cunha, T; Ferreira da Silva, F; Calhorda, M. J; Limão-Vieira, P. "Unravelling the Dissociation Pathways of Acetic Acid upon Electron Transfer in Potassium Collisions: Experimental and Theoretical Studies". Physical Chemistry Chemical Physics 19 (2017): 1083-1088.
Miró, P.; Vlaisavljevich, B.; Gil, A.; Burns, P.C.; Nyman, M.; Bo, C.. "Self-Assembly of Uranyl–Peroxide Nanocapsules in Basic Peroxidic Environments". Chemistry - A European Journal 22 25 (2016): 8571-8578. http://www.scopus.com/inward/record.url?eid=2-s2.0-84966587134&partnerID=MN8TOARS.
10.1002/chem.201600390
Gil, A.; Branchadell, V.; Calhorda, M.J.. "A theoretical study of methylation and CH/pi interactions in DNA intercalation: Methylated 1,10-phenanthroline in adenine-thymine base pairs". RSC Advances 6 89 (2016): 85891-85902. http://www.scopus.com/inward/record.url?eid=2-s2.0-84987875838&partnerID=MN8TOARS.
10.1039/c6ra15495f
Enrique M. Cabaleiro-Lago; Jesús Rodríguez-Otero; Adrià Gil. "Comment on “Theoretical studies on a carbonaceous molecular bearing: association thermodynamics and dual-mode rolling dynamics” by H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno and H. Kono, Chem. Sci., 2015, 6, 2746". Chemical Science 7 4 (2016): 2924-2928. https://doi.org/10.1039/C5SC04676A.
10.1039/C5SC04676A
Valencia, H.; Gil, A.; Frapper, G.. "Trends in the hydrogen activation and storage by adsorbed 3d transition metal atoms onto graphene and nanotube surfaces: A dft study and molecular orbital analysis". Journal of Physical Chemistry C 119 10 (2015): 5506-5522. http://www.scopus.com/inward/record.url?eid=2-s2.0-84924561699&partnerID=MN8TOARS.
10.1021/jp512920f
Holzhacker, C.; Stöger, B.; Carvalho, M.D.; Ferreira, L.P.; Pittenauer, E.; Allmaier, G.; Veiros, L.F.; et al. "Synthesis and reactivity of TADDOL-based chiral Fe(ii) PNP pincer complexes-solution equilibria between ¿2P,N- and ¿3P,N,P-bound PNP pincer ligands". Dalton Transactions 44 29 (2015): 13071-13086. http://www.scopus.com/inward/record.url?eid=2-s2.0-84943318416&partnerID=MN8TOARS.
10.1039/c5dt00832h
Limão-Vieira, P.; Meneses, G.; Cunha, T.; Gil, A.; Calhorda, M.J.; García, G.; Da Silva, F.F.. "Complex internal rearrangement processes triggered by electron transfer to acetic acid". Journal of Physics: Conference Series 635 1 (2015): http://www.scopus.com/inward/record.url?eid=2-s2.0-84951200509&partnerID=MN8TOARS.
Published • 10.1088/1742-6596/635/1/012002
Gil, A.; Melle-Franco, M.; Branchadell, V.; Calhorda, M.J.. "How the Intercalation of Phenanthroline Affects the Structure, Energetics, and Bond Properties of DNA Base Pairs: Theoretical Study Applied to Adenine-Thymine and Guanine-Cytosine Tetramers". Journal of Chemical Theory and Computation 11 6 (2015): 2714-2728. http://www.scopus.com/inward/record.url?eid=2-s2.0-84931292176&partnerID=MN8TOARS.
10.1021/ct5006104
Holzhacker, C.; Calhorda, M.J.; Gil, A.; Carvalho, M.D.; Ferreira, L.P.; Mereiter, K.; Stöger, B.; et al. "Four- and five-coordinate high-spin iron(II) complexes bearing bidentate soft/hard SN ligands based on 2-aminopyridine". Polyhedron 81 (2014): 45-55. http://www.scopus.com/inward/record.url?eid=2-s2.0-84902791511&partnerID=MN8TOARS.
10.1016/j.poly.2014.05.052
Holzhacker, C.; Calhorda, M.J.; Gil, A.; Carvalho, M.D.; Ferreira, L.P.; Stöger, B.; Mereiter, K.; et al. "Six-coordinate high-spin iron(ii) complexes with bidentate PN ligands based on 2-aminopyridine-new Fe(ii) spin crossover systems". Dalton Transactions 43 29 (2014): 11152-11164. http://www.scopus.com/inward/record.url?eid=2-s2.0-84903833161&partnerID=MN8TOARS.
10.1039/c4dt00186a
Tiferet, E.; Gil, A.; Bo, C.; Shvareva, T.Y.; Nyman, M.; Navrotsky, A.. "The energy landscape of uranyl-peroxide species". Chemistry - A European Journal 20 13 (2014): 3646-3651. http://www.scopus.com/inward/record.url?eid=2-s2.0-84896405496&partnerID=MN8TOARS.
10.1002/chem.201304076
Gil, A.; Karhánek, D.; Mirõ, P.; Antonio, M.R.; Nyman, M.; Bo, C.. "A journey inside the U 28 nanocapsule". Chemistry - A European Journal 18 27 (2012): 8340-8346. http://www.scopus.com/inward/record.url?eid=2-s2.0-84862749106&partnerID=MN8TOARS.
10.1002/chem.201200801
Kopilevich, S.; Gil, A.; Garcia-Ratés, M.; Bonet-Ávalos, J.; Bo, C.; Müller, A.; Weinstock, I.A.. "Catalysis in a porous molecular capsule: Activation by regulated access to sixty metal centers spanning a truncated icosahedron". Journal of the American Chemical Society 134 31 (2012): 13082-13088. http://www.scopus.com/inward/record.url?eid=2-s2.0-84864708258&partnerID=MN8TOARS.
10.1021/ja304513t
Deguil, J.; Pineau, L.; Rowland Snyder, E.C.; Dupont, S.; Beney, L.; Gil, A.; Frapper, G.; Ferreira, T.. "Modulation of Lipid-Induced ER Stress by Fatty Acid Shape". Traffic 12 3 (2011): 349-362. http://www.scopus.com/inward/record.url?eid=2-s2.0-79751486464&partnerID=MN8TOARS.
10.1111/j.1600-0854.2010.01150.x
Delatouche, R.; Mondon, M.; Gil, A.; Frapper, G.; Bachmann, C.; Bertrand, P.. "Novel triazolyl derivatives for acidic release of amines". Tetrahedron 67 2 (2011): 401-407. http://www.scopus.com/inward/record.url?eid=2-s2.0-78650178497&partnerID=MN8TOARS.
10.1016/j.tet.2010.11.026
Valencia, H.; Gil, A.; Frapper, G.. "Trends in the adsorption of 3d transition metal atoms onto graphene and nanotube surfaces: A DFT study and molecular orbital analysis". Journal of Physical Chemistry C 114 33 (2010): 14141-14153. http://www.scopus.com/inward/record.url?eid=2-s2.0-77955912439&partnerID=MN8TOARS.
10.1021/jp103445v
Miró, P.; Pierrefixe, S.; Gicquel, M.; Gil, A.; Bo, C.. "On the origin of the cation templated self-assembly of uranyl-peroxide nanoclusters". Journal of the American Chemical Society 132 50 (2010): 17787-17794. http://www.scopus.com/inward/record.url?eid=2-s2.0-78650257519&partnerID=MN8TOARS.
10.1021/ja1053175
Gil, A.; Sodupe, M.; Bertran, J.. "Influence of ionization on the conformational preferences of peptide models. Ramachandran surfaces of N-formyl-glycine amide and N-formyl-alanine amide radical cations". Journal of Computational Chemistry 30 12 (2009): 1771-1784. http://www.scopus.com/inward/record.url?eid=2-s2.0-68549130509&partnerID=MN8TOARS.
10.1002/jcc.21178
Gil, A.; Branchadell, V.; Bertran, J.; Oliva, A.. "An analysis of the different behavior of DNA and RNA through the study of the mutual relationship between stacking and hydrogen bonding". Journal of Physical Chemistry B 113 14 (2009): 4907-4914. http://www.scopus.com/inward/record.url?eid=2-s2.0-65249144034&partnerID=MN8TOARS.
10.1021/jp809737c
Gil, A.; Simon, S.; Sodupe, M.; Bertrán, J.. "How the site of ionisation influences side-chain fragmentation in histidine radical cation". Chemical Physics Letters 451 4-6 (2008): 276-281. http://www.scopus.com/inward/record.url?eid=2-s2.0-38049039933&partnerID=MN8TOARS.
10.1016/j.cplett.2007.11.098
Horrillo-Martínez, P.; Hultzsch, K.C.; Gil, A.; Branchadell, V.. "Base-catalyzed anti-Markovnikov hydroamination of vinylarenes - Scope, limitations and computational studies". European Journal of Organic Chemistry 20 (2007): 3311-3325. http://www.scopus.com/inward/record.url?eid=2-s2.0-34447524908&partnerID=MN8TOARS.
10.1002/ejoc.200700147
Gil, A.; Branchadell, V.; Bertran, J.; Oliva, A.. "CH/pi interactions in DNA and proteins. A theoretical study". Journal of Physical Chemistry B 111 31 (2007): 9372-9379. http://www.scopus.com/inward/record.url?eid=2-s2.0-34548009855&partnerID=MN8TOARS.
10.1021/jp0717847
Gil, A.; Simon, S.; Sodupe, M.; Bertran, J.. "Gas-phase proton-transport self-catalysed isomerisation of glutamine radical cation: The important role of the side-chain". Theoretical Chemistry Accounts 118 3 (2007): 589-595. http://www.scopus.com/inward/record.url?eid=2-s2.0-34548449767&partnerID=MN8TOARS.
10.1007/s00214-007-0342-2
Gil, A.; Simon, S.; Rodríguez-Santiago, L.; Bertrán, J.; Sodupe, M.. "Influence of the side chain in the structure and fragmentation of amino acids radical cations". Journal of Chemical Theory and Computation 3 6 (2007): 2210-2220. http://www.scopus.com/inward/record.url?eid=2-s2.0-36648998720&partnerID=MN8TOARS.
10.1021/ct700055p
Gil, A.; Bertran, J.; Sodupe, M.. "Effects of ionization on N -glycylglycine peptide: Influence of intramolecular hydrogen bonds". Journal of Chemical Physics 124 15 (2006): http://www.scopus.com/inward/record.url?eid=2-s2.0-34547648591&partnerID=MN8TOARS.
10.1063/1.2181970
Simon, S.; Gil, A.; Sodupe, M.; Bertrán, J.. "Structure and fragmentation of glycine, alanine, serine and cysteine radical cations. A theoretical study". Journal of Molecular Structure: THEOCHEM 727 1-3 SPEC. (2005): 191-197. http://www.scopus.com/inward/record.url?eid=2-s2.0-23644441269&partnerID=MN8TOARS.
10.1016/j.theochem.2005.02.053
Gil, A.; Sodupe, M.; Bertran, J.. "Unusual hydrogen bonds in [AH 3-H 3O] +. radical cations (A = C, Si, Ge, Sn and Pb): Single-electron hydrogen bond, proton-hydride hydrogen bond and formation of [H 2AOH 2] +.-H 2 complexes". Chemical Physics Letters 395 1-3 (2004): 27-32. http://www.scopus.com/inward/record.url?eid=2-s2.0-4344635845&partnerID=MN8TOARS.
10.1016/j.cplett.2004.07.038
Gil, A.; Bertran, J.; Sodupe, M.. "Gas phase dissociation energies of saturated AHn .+ radical cations and AHn neutrals (A = Li-F, Na-Cl): Dehydrogenation, deprotonation, and formation of AHn-2 .+ - H2 complexes". Journal of the American Chemical Society 125 24 (2003): 7461-7469. http://www.scopus.com/inward/record.url?eid=2-s2.0-0038450251&partnerID=MN8TOARS.
10.1021/ja0295927

Activities

Oral presentation

	Presentation title	Event name Host (Event location)
2019	Using DFT and Semi-Empirical Methods as Alternative to QM/MM Approach to Study Biological Systems: Interaction of phenanthroline derivatives with Duplex DNA and G-quadruplexes	XXV Encontro Galego-Portugués de Química Colegio Oficial de Químicos de Galicia (Santiago de Compostela, Spain)
2019	Using DFT and semi-empirical methods as alternative to QM/MM approach to study biological systems: unravelling and rationalizing the mechanisms of cytotoxicity for phenanthroline derivatives when interacting with DNA	Using DFT and semi-empirical methods as alternative to QM/MM approach to study biological systems: unravelling and rationalizing the mechanisms of cytotoxicity for phenanthroline derivatives when interacting with DNA Jagiellonian University (Kraków, Poland)
2019	Use of Phenanthroline Derivatives in Chemotherapy Treatments for Cancer and as Alternative Therapeutics in the Era of Antibiotic Resistance: Interaction with DNA and Modulation of the Efficiecy	XXVI Encontro Nacional da Sociedade Portuguesa de Química Universidade de Porto (Porto, Portugal)
2019	Using DFT Methods as Alternative to QM/MM Approach in Large Biochemical Systems by means of the Spanish Initiative for Electronic Simulations with Thousands of Atoms (SIESTA)	18th International Conference on Density-Functional Theory and its Applications Universitat d'Alacant (Alacant, Spain)
2019	Unravelling the mechanisms of cytotoxicity for phenanthroline derivatives: interaction with DNA	30rd Molecular Modelling Workshop 2019 Friedrich-Alexander-Universität Erlangen-Nürnberg (Erlangen, Germany)
2018	Unravelling the mechanisms of cytotoxicity for the [Mo(¿3-C3H5)Br(CO)2(phen)] complex: Intercalation vs. Groove Binding in double-stranded DNA	CECAM Workshop on Frontiers and challenges of computing metals for biochemical, medical and technological applications. École Nationale Supérieure de Chimie de Paris (Paris, France)
2017	p-Chem & Go ! p-Stack on DNA and go to the best place	Colegio de Química / Universidade de Lisboa 1º Encontro / A Química na Investigação de Ulisboa Colegio de Química / Universidade de Lisboa (Lisboa, Portugal)
2016	Trying to understand the mechanism of combustion in innovative biofuels: Modelling the case of oxydized tetrahydrofuranes	2nd General Meeting and 2nd Workshop on Smart Energy Carriers in Industry Instituto Superior Tecnico (Lisboa, Portugal)
2016	The Importance of CH/p Interactions in the DNA Intercalating Anticancer Drugs	XII Encontro Nacional de Química-Física / I Simpósio de Química Computacional Universidade de Évora (Évora, Portugal)
2016	Trying to understand the modulation in the activity of the DNA intercalating anticancer drugs: The importance of CH-p interactions	30th Molecular Modelling Workshop 2016 Friedrich-Alexander-Universität Erlangen-Nürnberg (Erlangen, Germany)
2015	Trying to understand the activity of the phenanthroline based intercalation drugs	XXIV Encontro Nacional da Sociedade Portuguesa de Química Universidade de Coimbra (Coimbra, Portugal)
2015	Trends in the Adsorption of 3d Transition Metal Atoms, hydrogen activation and storage onto graphene surfaces	First conference on Computational Approaches to Materials Design, CAMD 2015 CICECO – the Aveiro Institute of Materials - Universidade de Aveiro, Aveiro (Aveiro, Portugal)
2015	Charges: Choose a flavour... and cross the fingers. The case of 1,10-Phenanthroline derivatives intercalated between Guanine-Cytosine and Adenine-Thymine Tetramers	CECAM Workshop on Charge Transfer Modeling in Chemistry: new methods and solutions for a long-standing problem École Nationale Supérieure de Chimie de Paris (Paris, France)
2014	Effects of the Methylation of 1,10-phenanthroline in the Interaction between DNA base pairs. What is the Role of each Energy Contribution to the Interaction?	XX Encontro Luso-Galego de Química Sociedade Portuguesa de Química (Porto, Portugal)
2013	How the intercalation of Phenanthroline Affects the Structure, Energetics and Bond Properties of DNA Base Pairs. Theoretical Study Applied to Adenine-Thymine and Guanine-Cytosine Tetramers	Encontro de Jovens Investigadores da Biologia Computacional Estrutural Universidade do Porto (Porto, Portugal)
2005	Efectes de la ionització en l’enllaç peptídic: Estudi teòric de la N-Glicilglicina radical catió	XXI Reunió de la Xarxa de Química Teòrica i Computacional Universitat Autònoma de Barcelona (Bellaterra, Spain)

Supervision

	Thesis Title Role	Degree Subject (Type) Institution / Organization
2018/04 - 2022/05	QM and QM/MM simulations of phosphate hydrolysis reactions catalyzed in various environments Co-supervisor	Universidad del País Vasco - Campus Gipuzkoa, Spain
2018/03 - 2022/05	Computational studies on the interaction of metal complexes containing phenanthroline derivatives with G-quadruplexes Supervisor	Universidad del País Vasco - Campus Gipuzkoa, Spain
2019/03/01 - 2022/03/03	Junior Researcher hired through my project NANOBIOSOLUÇÕES IN SILICO: CONCEPÇÃO COMPUTACIONAL DE COMPLEXOS METÁLICOS Y POLIOXOMETALATOS BIOATIVOS PARA APLICACIONES MÉDICAS Supervisor of Ángel Sánchez-Gonzalez	Universidade de Lisboa Instituto de Biossistemas e Ciências Integrativas, Portugal
2017 - 2021/07/16	Études computationnelles sur la liaison des complexes octaédriques de phénanthroline et molybdène (II) avec l’ADN duplexe: Cas du [Mo(¿3-C3H5)Br(CO)2(phen)] et ses possibles applications médicales Co-supervisor of Sawssen Elleuchi	Université de Sfax, Tunisia
2019/01/01 - 2019/05/31	Probing Active Species in POM-Catalyzed DNA-Model Hydrolysis Supervisor	Universidade de Lisboa Instituto de Biossistemas e Ciências Integrativas, Portugal
2017 - 2017	Influence of Hydrogen bonds in the Intercalation of Phenanthroline Derivatives: When Weak Interactions become Powerful Supervisor	Sorbonne Université Campus Pierre et Marie Curie, France
2016 - 2016	Computational drug design by means of phenanthroline derivatives: Playing Tetris with biomolecules Supervisor	Uniwersytet Slaski w Katowicach Instytut Chemii, Poland
2016 - 2016	Thick or long? That is the question for drug design based in phenanthroline derived intercalators Supervisor	Sorbonne Université Campus Pierre et Marie Curie, France
2015 - 2015	Implementação de um espectrómetro de massa do tipo tempo de voo reflectrão Co-supervisor	Universidade Nova de Lisboa, Portugal
2015 - 2015	Effet des substitutions sur des intercalants de l’ADN dérivés de la phénanthroline : une analyse computationnelle Supervisor	Sorbonne Université Campus Pierre et Marie Curie, France
2005 - 2005	Structure and reactivity of ionized amino acids Supervisor	Universitat Autònoma de Barcelona, Spain

Event organisation

	Event name Type of event (Role)	Institution / Organization
2011 - 2011	XXVIIena Reunió Anual de la Xarxa de Referència de Química Teòrica i Computacional. Institut Català d’Investigació Química, Tarragona 2011. Participation in the organization and participation as a Chairman. (2011 - 2011) Meeting (Member of the Organising Committee)	Institut Catala d'Investigacio Quimica, Spain
2001 - 2001	ESRC Electronic Structure and Chemical Reactivity, International Symposium in honor of Professor Juan Bertran. Universitat Autònoma de Barcelona (UAB), Bellaterra 2001. Participation in the organization. (2001 - 2001) Congress (Member of the Organising Committee)	Universitat Autònoma de Barcelona, Spain

Event participation

	Activity description Type of event	Event name Institution / Organization
2019 - 2019	Assistence to the 4th Advanced in silico Drug Design Workshop/Hackathon Workshop	4th Advanced in silico Drug Design Workshop/Hackathon Univerzita Palackého v Olomouci, Czech Republic
2019 - 2019	Presentation of the poster “Unravelling the interaction between metal complexes containing phenanthroline derivatives and DNA in the regular duplex structure and in G-quadruplexes”. Conference	MQM 2019 – 9th Molecular Quantum Mechanics Conference Ruprecht-Karls-Universitat Heidelberg Physikalisch-Chemisches Institut, Germany
2019 - 2019	Presentation of the poster “Using DFT and Semi-Empirical Methods as Alternative to QM/MM Approach to Study Biological Systems: Interaction between Metal Complexes Containing Phenanthroline Derivatives and DNA Duplex and G-quadruplexes”. Congress	ISTCP 2019 – 10th Triennial Congress of the International Society for Theoretical Chemical Physics. UiT Norges arktiske universitet, Norway
2019 - 2019	Presentation of the poster “Unravelling the modulation of the interaction between drugs based on metal complexes containing phenanthroline and DNA” Congress	XXI MENDELEEV CONGRESS on general and applied chemistry International Union of Pure and Applied Chemistry, United States
2019 - 2019	Presentation of the poster “Use of Phenanthroline Derivatives in Chemotherapy Treatments for Cancer and as Alternative Therapeutics in the Era of Antibiotic Resistance: Interaction with DNA and Modulation of the Efficiency”. Meeting	XXV Encontro Galego-Portugués de Química. Colegio Oficial de Químicos de Galicia Universidade de Santiago de Compostela, Spain
2017 - 2017	Assistance to the 12th USPEX workshop. Workshop	12th USPEX workshop. Université de Poitiers, France
2017 - 2017	Presentation of a poster “Trying to unravel the mechanisms of cytotoxicity for the [Mo(¿3-C3H5)Br(CO)2(phen)] complex: Intercalation vs. Groove Binding”. Congress	11th Triennial Congress of the World Association of Theoretical and Computational Chemists. Ludwig-Maximilians-Universität München Abteilung Neuere und Neueste Geschichte, Germany
2015 - 2015	Assistance to the CECAM Tutorial on Hybrid Quantum Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond Other	CECAM Tutorial on Hybrid Quantum Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond École Polytechnique Fédérale de Lausanne, Switzerland
2015 - 2015	Presentation of the poster “Charges: Choose a flavour... and cross the fingers. The case of 1,10-Phenanthroline derivatives intercalated between Guanine-Cytosine and Adenine-Thymine Tetramers” Workshop	CECAM Workshop on Charge Transfer Modeling in Chemistry: new methods and solutions for a long-standing problem École nationale supérieure de chimie de Paris, France
2014 - 2014	Presentation of a poster “Effects of the Methylation of 1,10-Phenanthroline in the Intercalation between Guanine-Cytosine and Adenine-Thymine Tetramers. A Theoretical Study”. Conference	10th Inorganic Chemistry Conference – 10a Conferência de Química Inorgânica da SPQ Sociedade Portuguesa de Química, Portugal
2014 - 2014	Presentation of a poster “Charges: Choose a flavour... and cross the fingers. The case of 1,10-Phenanthroline derivatives intercalated between Guanine-Cytosine and Adenine-Thymine Tetramers”. Congress	9th Congress on Electronic Structure: Principles and Applications – ESPA 2014 Universidad de Extremadura, Spain
2014 - 2014	Presentation of a poster “Theoretical Study on the Intercalation of phenanthroline in DNA: When Dispersion Forces are Important but Electrostatic Contribution Becomes Crucial”. Meeting	Segundo Encontro de Jovens Investigadores da Biologia Computacional Estrutural Universidade Nova de Lisboa, Portugal
2013 - 2013	Presentation of a poster “How the intercalation of Phenanthroline Affects the Structure, Energetics and Bond Properties of DNA Base Pairs. Theoretical Study Applied to Adenine-Thymine and Guanine-Cytosine Tetramers”. Meeting	XXIII Encontro Nacional da Sociedade Portuguesa de Química Universidade de Aveiro, Portugal
2011 - 2011	Presentation of a poster “A Journey to the Centre of Polyoxoperoxouranates. Close Encounters Between Theory and Experiment”. Congress	Ninth Triennial Congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS Universidade de Santiago de Compostela, Spain
2010 - 2010	Presentation of a poster “Trends in Hydrogen Adsorption and Activation in the Systems H2@M@graphene and H2@M@(8,0)SWCNT (M = Sc-Ni). Study of the Maximum Capacity for Hydrogen Storage”. Congress	7th Congress on Electronic Structure: Principles and Applications – ESPA 2010 Universidad de Oviedo, Spain
2010 - 2010	Presentation of a poster “Trends in the Adsorption of 3d Transition Metal Atoms onto Graphene and Nanotube Surfaces: A DFT Study and Molecular Orbital Analysis”. Congress	Chitel 2010 XXXVI Congrès des Chimistes Théoriciens d’Expression Latine Université de Pau et des Pays de l’Adour Collège STEE Sciences et Technologies pour l’Energie et l’Environnement, France
2007 - 2007	Assistance to the IDECAT Summerschool on Computational Methods for Catalysis and Materials Science. Other	IDECAT Summerschool on Computational Methods for Catalysis and Materials Science École normale supérieure de Lyon, France
2005 - 2005	Presentation of a poster “Ionisation effects on peptide bond: A DFT study for the simplest peptide N-Glycylglycine”. Congress	DFT 05 11th International Conference on the Applications of Density Functional Theory in chemistry and Physics Universite de Geneve, Switzerland
2004 - 2004	Assistance to the Course of Electronic Paramagnetic Resonance spectroscopy. Other	Course of Electronic Paramagnetic Resonance spectroscopy. Universitat Autònoma de Barcelona, Spain
2004 - 2004	Assistance to the Course in Multiconfigurational Quantum Chemistry by Björn Roos. Other	Course in Multiconfigurational Quantum Chemistry by Björn Roos. Universitat Rovira i Virgili, Spain
2004 - 2004	Presentation of a poster “Enllaços d’hidrogen no habituals en els radicals cations [AH3-H3O]+· (A=C, Si, Ge, Sn i Pb). Enllaç d’hidrogen a un electró, enllaç d’hidrogen protó-hidrur i formació de complexos [H2AOH2]+·-H2”. Meeting	XX Reunió de la Xarxa de Química Teòrica i Computacional. Universitat Pompeu Fabra, Barcelona 2004. Universitat Pompeu Fabra, Spain
2003 - 2003	Presentation of a poster “Gas phase dissociation energies of saturated AHn·+ radical cations and AHn neutrals (A=Li-F, Na-Cl): Dehydrogenation, deprotonation and formation of AHn-2·+-H2 complexes”. Congress	Modelling chemical reactivity: From gas-phase to solution and enzymes. An international conference in honor of Professor Jean-Louis Rivail. (Satellite meeting of the XIth – ICQC). Université Henri Poincaré, Nancy 2003. Université de Lorraine, France
2001 - 2001	Presentation of a poster “Homolytic vs. heterolytic bond cleavage in neutral and ionized AHn species of second and third rows”. Congress	ESRC Electronic Structure and Chemical Reactivity, International Symposium in honor of Professor Juan Bertran. Universitat Autònoma de Barcelona, Spain

Jury of academic degree

	Topic Role	Candidate name (Type of degree) Institution / Organization
2011	Examiner of the PhD thesis: “Electronic structure and reactivity of endohedral fullerenes” by Mr. Ramón Valencia Maturana and supervised by Dr. Antonio Rodríguez Fortea and Prof. Dr. Josep Maria Poblet Rius. (Universitat Rovira i Virgili, URV). Thesis Member	Mr. Ramón Valencia Maturana (PhD) Universitat Rovira i Virgili, Spain

Association member

	Society Organization name	Role
2014 - 2017	Sociedade Portuguesa de Química	Socio

Committee member

	Activity description Role	Institution / Organization
2015 - 2017	Member, in representation of Portugal, of the management committee of COST European Cooperation in Science and Technology. Action CM1404: Chemistry of Smart Energy Carriers and Technologies (SMARTCATS). Member	European Cooperation in Science and Technology, Belgium

Conference scientific committee

	Conference name	Conference host
2016/08/28 - 2016/09/01	30th Meeting of the Europeancrystallographic Association (ECM-30)	Swiss Society for Crystallography, Congress Center Basel

Consulting

	Activity description	Institution / Organization
2010 - 2010	External report to obtain the European Doctorate Mention for the PhD thesis: “Dihydrogen bonds: A study” by Mr. David Hugàs i Germà and supervised by Dr. Sílvia Simon Rabasseda and Prof. Dr. Miquel Duran Portas. (Universitat de Girona, UdG).	Universitat de Girona, Spain

Course / Discipline taught

	Academic session	Degree Subject (Type)	Institution / Organization
2021/02 - 2021/06	Travaux pratiques de chimie générale	Physics and Chemistry (Licence)	Université de Lorraine, France
2021/02 - 2021/06	Travaux practiques de chimie organique	Science de la Vie (Licence)	Université de Lorraine, France
2020/10 - 2020/12	Travaux pratiques de chimie minérale	Physics and Chemistry (Licence)	Université de Lorraine, France
2020/10 - 2020/12	Travaux pratiques de chimie des solutions	Science de la Vie (Licence)	Université de Lorraine, France
2020/10 - 2020/12	Travaux pratiques de chimie des solutions	Physics and Chemistry (Licence)	Université de Lorraine, France
2013 - 2017	Química Computacional (Chemistry degree)	Química Computacional (Licenciatura)	Universidade de Lisboa Faculdade de Ciências, Portugal
2013 - 2017	Química para biólogos (Biology degree)	Química para biólogos (Licenciatura)	Universidade de Lisboa Faculdade de Ciências, Portugal
2012 - 2012	Chimie Théorique et liaisons chimiques (Physical Chemistry degree)	Chimie Théorique et liaisons chimiques (Bachelor)	Université de Poitiers, France
2012 - 2012	Chimie Théorique (Master 1: Biomolecules, Catalysis and Environment)	Chimie Théorique (Master Universitario)	Université de Poitiers, France
2001 - 2005	Laboratori Integrat I (Química Degree)	Laboratori Integrat I (Bachelor)	Universitat Autònoma de Barcelona, Spain
2001 - 2005	Ampliació de Química I (Biochemistry degree)	Ampliació de Química I (Bachelor)	Universitat Autònoma de Barcelona, Spain
2001 - 2005	Operacions bàsiques del laboratori químic (Chemistry degree)	Operacions bàsiques del laboratori químic (Bachelor)	Universitat Autònoma de Barcelona, Spain
2001 - 2005	Estructura atòmica i enllaç (Chemistry degree)	Estructura atòmica i enllaç (Bachelor)	Universitat Autònoma de Barcelona, Spain
2001 - 2005	Ampliació de Laboratori de Química Física (Chemistry degree)	Ampliació de Laboratori de Química Física (Bachelor)	Universitat Autònoma de Barcelona, Spain
2001 - 2005	Laboratori Integrat III (Chemistry degree)	Laboratori Integrat III (Bachelor)	Universitat Autònoma de Barcelona, Spain
2001 - 2005	Química (Veterinary degree)	Química (Bachelor)	Universitat Autònoma de Barcelona, Spain
2001 - 2005	Ampliació de Química I (Chemistry degree)	Ampliació de Química I (Bachelor)	Universitat Autònoma de Barcelona, Spain

Journal scientific committee

	Journal title (ISSN)	Publisher
2022 - Current	Theoretical Chemistry Accounts
2022 - Current	RSC Advances
2021 - Current	Journal of Nanostructure in Chemistry
2021 - Current	International Journal of Biological Sciences
2017 - Current	European Polymer Journal
2017 - Current	Chemical Engineering Journal
2017 - Current	Inorganic Chemistry
2017 - Current	Industrial & Engineering Chemistry Research
2017 - Current	Chemosphere
2017 - 2020	ACS Applied Materials & Interfaces (1944-8252)	American Chemical Society
2017 - 2020	Journal of Coordination Chemistry (1029-0389)	Informa UK (Taylor & Francis)
2017 - 2020	Applied Surface Science (0169-4332)	Elsevier
2017 - 2020	Membranes (2077-0375)	MDPI AG
2017 - 2020	International Journal of Modern Physics B (1793-6578)	World Scientific
2017 - 2020	International Journal of Quantum Chemistry (1097-461X)	Wiley (John Wiley & Sons)
2017 - 2020	The Journal of Physical Chemistry C (1932-7455)	American Chemical Society
2017 - 2020	The Journal of Physical Chemistry A (1520-5215)	American Chemical Society
2013 - 2020	Journal of Molecular Structure (0022-2860)	Elsevier
2013 - 2020	Journal of Nanoparticles (2314-4858)	Hindawi Limited
2013 - 2020	Molecules (1420-3049)	MDPI AG
2013 - 2020	Nanomaterials (2079-4991)	MDPI AG
2013 - 2020	Comptes Rendus Chimie (1631-0748)	Elsevier
2013 - 2020	Computational and Theoretical Chemistry (2210-271X)	Elsevier
2013 - 2020	IEEE/ACM Transactions on Computational Biology and Bioinformatics (1557-9964)	Institute of Electrical and Electronics Engineers
2013 - 2020	Bioorganic Chemistry (1090-2120)	Elsevier
2013 - 2020	Energies (1996-1073)	MDPI AG
2010 - 2020	International Journal of Hydrogen Energy (0360-3199)	Elsevier
2010 - 2020	Journal of Computational Chemistry (1096-987X)	Wiley (John Wiley & Sons)
2010 - 2020	Journal of Molecular Modeling (0948-5023)	Springer-Verlag

Distinctions

Award

2013	Best poster in the XXIII Encontro Nacional da SPQ Sociedade Portuguesa de Química, Portugal