José Paulo Lopes Roque (8F13-9D0C-A1C0)

Curriculum Vitae

José Paulo Lopes Roque

José P. L. Roque graduated with a BSc degree in Chemistry in 2017 and earned his MSc degree in Chemistry (Experimental and Theoretical Physical-Chemistry) in 2019 from the University of Coimbra (Portugal). Since 2020, he has been pursuing a PhD in Chemistry (Molecular Spectroscopy) at the University of Coimbra and at the Justus Liebig Giessen University (Germany). His research focuses on manipulating chemical reactivity through quantum tunneling or selective vibrational excitation in reactive intermediates. He has received advanced training in physical-organic and computational chemistry during research visits to the University of Pau (France) and Justus Liebig University Giessen (Germany), as part of bilateral scientific collaborations. To date, he has authored or co-authored 12 peer-reviewed scientific papers and contributed to two book chapters. He has presented his work at numerous scientific meetings, delivering eight oral talks and eight poster presentations. He has been awarded on multiple occasions, including recognitions for best oral presentation, best poster, and distinctions as an outstanding chemistry student at the University of Coimbra.

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Identification

Personal identification

Full name: José Paulo Lopes Roque

Citation names

Roque, José P. L.
Roque, J. P. L.
José P. L. Roque

Author identifiers

Ciência ID: 8F13-9D0C-A1C0
ORCID iD: 0000-0002-7845-9415
Google Scholar ID: z9xyB_YAAAAJ&hl

Email addresses

jroque@qui.uc.pt (Professional)

Addresses

Department of Chemistry, University of Coimbra, Rua Larga 2, 3004-535 , Coimbra, Coimbra, Portugal (Professional)

Knowledge fields

Exact Sciences - Chemical Sciences - Physical Chemistry
Exact Sciences - Chemical Sciences - Organic Chemistry

Languages

Language	Speaking	Reading	Writing	Listening	Peer-review
Portuguese (Mother tongue)
English	Advanced (C1)	Advanced (C1)	Advanced (C1)	Advanced (C1)	Advanced (C1)

Education

	Degree	Classification
2020/12/05 - 2025 Ongoing	Chemistry (Doutoramento) Major in Molecular Spectroscopy Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2017/09 - 2019/09/13 Concluded	Advanced and Industrial Chemistry (Mestrado) Major in Experimental and Theoretical Physical-Chemistry Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal "Isomerismos Tautoméricos e Conformacionais Induzidos Fotoquimicamente em Compostos Heteroaromáticos Isolados em Matrizes Criogénicas." (THESIS/DISSERTATION)	18/20
2014/09 - 2017/07/06 Concluded	Chemistry (Licenciatura) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal "Estrutura e Reactividade de Ácidos Pirrol-carboxílicos Isolados em Matrizes Criogénicas" (THESIS/DISSERTATION)	17/20

Affiliation

Science

	Category Host institution	Employer
2019/08/04 - 2019/08/16	Visiting Researcher (Research)	Institute of Organic Chemistry, Justus liebig University Giessen, Germany, Germany
	Institute of Organic Chemistry, Justus liebig University Giessen, Germany, Germany
2018/10/21 - 2018/10/31	Visiting Researcher (Research)	Institut des Sciences Analytiques et de Physico-chimie pour l'Environnement et les Matériaux, France
	Institut des Sciences Analytiques et de Physico-chimie pour l'Environnement et les Matériaux, France

Projects

Grant

	Designation	Funders
2021/01/01 - 2024/12/31	Quantum Mechanical Tunneling: Exploring Chemical Reacitivity and Molecular Design SFRH/BD/04467/2020 PhD Student Fellow Universidade de Coimbra Centro de Química de Coimbra, Portugal Justus-Liebig-Universität Giessen Fachbereich 08 Biologie und Chemie, Germany	Fundação para a Ciência e a Tecnologia Concluded
2019/12/01 - 2020/09/30	Chemistry Triggered by Infrared Vibrational Excitation: Developing a Powerful Tool for Highly-Selective Molecular Structure Manipulation BIM2019 - IN0921 in PTDC/QUI-QFI/28973/2017 Master Student Fellow Universidade de Coimbra Centro de Química de Coimbra, Portugal	Fundação para a Ciência e a Tecnologia Concluded
2018/07/01 - 2018/11/30	Strategic Project of the Coimbra Chemistry Centre POCI-01-0145-FEDER-007630 in PEst-OE/UID/QUI/00313/2013 Research Fellow Universidade de Coimbra Centro de Química de Coimbra, Portugal	Fundação para a Ciência e a Tecnologia Concluded

Other

	Designation	Funders
2024/07 - Current	Multidimensional Tunneling Calculations: Exploring New Reactivity Paradigms to Drive Chemical Transformations 2023.10449.CPCA.A2 Researcher Universidade de Coimbra Centro de Química de Coimbra, Portugal	Fundação para a Ciência e a Tecnologia Ongoing
2023/04 - 2023/10	Multidimensional Tunneling Calculations: Exploring New Reactivity Paradigms to Drive Chemical Transformations 2022.15901.CPCA.A1 Researcher Universidade de Coimbra Centro de Química de Coimbra, Portugal	Fundação para a Ciência e a Tecnologia Concluded
2019 - 2020	Exploring Competitive Heavy-atom Tunneling Reactions Using Experiment and Theory - Researcher Universidade de Coimbra Centro de Química de Coimbra, Portugal	Fundação para a Ciência e a Tecnologia Deutscher Akademischer Austauschdienst Concluded
2018 - 2019	Kinetically Unstable Compounds: Tautomerism and Photoinduced Rearrangements with Characterization at Very Low Temperatures - Researcher Universidade de Coimbra Centro de Química de Coimbra, Portugal	Fundação para a Ciência e a Tecnologia Campus France Concluded

Outputs

Publications

Book chapter	José P. L. Roque; Cláudio M. Nunes; Gulce O. Ildiz; Rui Fausto. "Exploring Unimolecular Chemical Reactions Using Low-Temperature Matrix-Isolation Infrared Spectroscopy". In Optical Spectroscopies in the Study of Reaction Mechanisms, edited by Alberto Mezzetti; Josefine Schnee; Marco Daturi. 2025. Submitted José P. L. Roque; Cláudio M. Nunes; Rui Fausto. "Matrix Isolation in Heterocyclic Chemistry". In Heterocycles: Synthesis, Catalysis, Sustainability, and Characterization, edited by Teresa M. V. D. Pinho e Melo; Marta Pineiro, 401-451. Weinheim, Germany: Wiley-VCH, 2022. Published
Conference poster	José P. L. Roque; Cláudio M. Nunes; Luís P. Viegas; Srinivas Doddipatla; Samuel A. Wood; Robert J. McMahon; Rui Fausto. "Simultaneous Tunneling Control in Conformer-Specific Reactions". Paper presented in XXVIII National Meeting of the Portuguese Chemical Society (Aveiro), 2023. José P. L. Roque; Cláudio M. Nunes; Luís P. Viegas; Srinivas Doddipatla; Samuel A. Wood; Robert J. McMahon; Rui Fausto. "Simultaneous Tunneling Control in Conformer-Specific Reactions". Paper presented in MECAREACT 2023 (Paris), 2023. Cláudio M. Nunes; José P. L. Roque; Srinivas Doddipatla; Samuel A. Wood; Robert J. McMahon; Rui Fausto. "Simultaneous Tunneling Control in Conformer Specific Reactions". Paper presented in Coimbra Chemistry Centre Day 2021 (Coimbra), 2021. José P. L. Roque; Cláudio M. Nunes; Luís P. Viegas; Nelson A. M. Pereira; Teresa M. V. D. Pinho e Melo; Rui Fausto. "H-Tunneling Activated by Vibrational Excitation". Paper presented in 14º Physical-Chemistry National Meeting and III Computational Chemistry Symposium (online), 2021. Igor Reva; António J. Lopes Jesus; Cláudio M. Nunes; José P. L. Roque; Rui Fausto. "Photochemistry of Monomeric Benzoxazole and Isocyanophenol". Paper presented in XVII National Meeting of the Portuguese Chemical Society (Braga), 2021. José P. L. Roque; Igor Reva; Mário T. S. Rosado; Rui Fausto. "Matrix-Isolated 5-Methoxy-Benzimidazole: Control Over Multiple Conformational Equilibria". Paper presented in XXVI National Meeting of the Portuguese Chemical Society (Porto), 2019. José P. L. Roque; Igor Reva; Mário T. S. Rosado; Rui Fausto. "Photochemistry of Matrix Isolated Benzimidazole". Paper presented in XXIV Luso-Galego Chemistry Meeting (Porto), 2018. José P. L. Roque; Mário T. S. Rosado; Igor Reva; Rui Fausto. "Pyrrole-2-Carboxylic Acid: A Conformational Switch". Paper presented in 13º Physical-Chemistry National Meeting and II Computational Chemistry Symposium (Algarve), 2017.
Journal article	José P. L. Roque; Cláudio M. Nunes; Fumito Saito; Bastian Bernhardt; Rui Fausto; Peter R. Schreiner. "Competitive Heavy-Atom Tunneling Reactions Controlled Through Electronic Effects". ChemistryEurope (2024): https://doi.org/10.1002/ceur.202400060. 10.1002/ceur.202400060 José P. L. Roque; Cláudio M. Nunes; Peter R. Schreiner; Rui Fausto. "Hydrogen Tunneling Exhibiting Unexpectedly Small Primary Kinetic Isotope Effects". Chemistry – A European Journal (2024): https://doi.org/10.1002/chem.202401323. 10.1002/chem.202401323 José P. L. Roque; Mário T. S. Rosado; Rui Fausto; Igor Reva. "Dual Photochemistry of Benzimidazole". The Journal of Organic Chemistry (2023): https://doi.org/10.1021/acs.joc.2c02560. 10.1021/acs.joc.2c02560 Cláudio M. Nunes; Srinivas Doddipatla; Gonçalo F. Loureiro; José P. L. Roque; Nelson A. M. Pereira; Teresa M. V. D. Pinho e Melo; Rui Fausto. "Differential Tunneling-Driven and Vibrationally-Induced Reactivity in Isomeric Benzazirines". Chemistry – A European Journal (2022): https://doi.org/10.1002/chem.202202306. 10.1002/chem.202202306 Cláudio M. Nunes; José P. L. Roque; Srinivas Doddipatla; Samuel A. Wood; Robert J. McMahon; Rui Fausto. "Simultaneous Tunneling Control in Conformer-Specific Reactions". Journal of the American Chemical Society (2022): https://doi.org/10.1021/jacs.2c09026. 10.1021/jacs.2c09026 Anna Luiza B. Brito; José P. L. Roque; Isa Sidir; Rui Fausto. "Low-Temperature Infrared Spectra and Ultraviolet-Induced Rotamerization of 5-Chlorosalicylaldehyde". The Journal of Physical Chemistry A (2022): https://doi.org/10.1021/acs.jpca.2c03685. 10.1021/acs.jpca.2c03685 Gulce O. Ildiz; Andreia M. Tabanez; António Nunes; José P. L. Roque; Licínia L. G. Justino; Luísa M. Ramos; Rui Fausto. "Molecular structure, spectroscopy and photochemistry of alprazolam". Journal of Molecular Structure 1247 (2022): 131295. http://dx.doi.org/10.1016/j.molstruc.2021.131295. 10.1016/j.molstruc.2021.131295 José P. L. Roque; Cláudio M. Nunes; Luís P. Viegas; Nelson A. M. Pereira; Teresa M. V. D. Pinho e Melo; Peter R. Schreiner; Rui Fausto. "Switching on H-Tunneling through Conformational Control". Journal of the American Chemical Society (2021): https://doi.org/10.1021/jacs.1c04329. 10.1021/jacs.1c04329 Igor Reva; A. J. Lopes Jesus; Cláudio M. Nunes; José P. L. Roque; Rui Fausto. "UV-Induced Photochemistry of 1,3-Benzoxazole, 2-Isocyanophenol, and 2-Cyanophenol Isolated in Low-Temperature Ar Matrixes". The Journal of Organic Chemistry (2021): https://doi.org/10.1021/acs.joc.0c02970. 10.1021/acs.joc.0c02970 José P. L. Roque; Archna Sharma; Mário T. S. Rosado; Rui Fausto; Igor Reva. "Vibrationally Induced Conformational Isomerization and Tunneling in Pyrrole-2-Carboxylic Acid". The Journal of Physical Chemistry A (2020): https://doi.org/10.1021/acs.jpca.0c09141. 10.1021/acs.jpca.0c09141 Cláudio M. Nunes; Luís P. Viegas; Samuel A. Wood; José P. L. Roque; Robert J. McMahon; Rui Fausto. "Heavy-Atom Tunneling Through Crossing Potential Energy Surfaces: Cyclization of a Triplet 2-Formylarylnitrene to a Singlet 2,1-Benzisoxazole". Angewandte Chemie 132 40 (2020): 17775-17780. https://doi.org/10.1002/ange.202006640. 10.1002/ange.202006640 António J. Lopes Jesus; Igor Reva; Cláudio M. Nunes; José P. L. Roque; Sandra M. V. Pinto; Rui Fausto. "Kinetically unstable 2-isocyanophenol isolated in cryogenic matrices: Vibrational excitation, conformational changes and spontaneous tunneling". Chemical Physics Letters 747 (2020): 137069. http://dx.doi.org/10.1016/j.cplett.2019.137069. 10.1016/j.cplett.2019.137069
Thesis / Dissertation	Roque, José. "Isomerismos Tautoméricos e Conformacionais Induzidos Fotoquimicamente em Compostos Heteroaromáticos Isolados em Matrizes Criogénicas". Master, Universidade de Coimbra Centro de Química de Coimbra, 2019. http://hdl.handle.net/10316/88044.

Other

Other output

Tuning Quantum Mechanical Tunneling Reactivity with Electron-Donating Substituents. 2025. Cláudio M. Nunes; Peter R. Schreiner; Vera Koster. https://www.chemistryviews.org/tuning-quantum-mechanical-tunneling-reactivity-with-electron-donating-substituents/.
10.1002/chemv.202400144
Cover Feature: Hydrogen Tunneling Exhibiting Unexpectedly Small Primary Kinetic Isotope Effects. 2024. José P. L. Roque; Cláudio M. Nunes; Peter R. Schreiner; Rui Fausto. https://doi.org/10.1002/chem.202402234.
10.1002/chem.202402234
Unprecedented simultaneous quantum tunnelling reaction discovered. 2022. Katrina Krämer. https://www.chemistryworld.com/news/unprecedented-simultaneous-quantum-tunnelling-reaction-discovered/4016566.article.
Spotlights on Recent JACS Publications - Quantum Mechanical Tunneling: A New Approach for Controlling Chemical Reactivity. 2021. Alexander Hellemans. https://pubs.acs.org/doi/10.1021/jacs.1c05898.

Activities

Oral presentation

	Presentation title	Event name Host (Event location)
2024/12/04	Efeito de Túnel Quântico: Um Novo Olhar Sobre Reactividade Química	Seminar - 30 Minutes of Chemistry Chemistry Department of the University of Coimbra (Coimbra, Portugal)
2024/07/19	Directing Competitive Heavy-atom Tunneling Reactions Through Electronic Effects	XXI International Workshop on Quantum Atomic and Molecular Tunneling Systems (San-Sebastian, Spain)
2023/09/07	Exploring Quantum Tunneling In Organic Reactions	IBER 2023 (Coimbra, Portugal)
2022/07/07	Unprecedented Quantum Tunneling Reactions from the Chemistry of 2-Formylphenylnitrenes	Chemistry and Physics at Low Temperatures (Visegrád, Hungary)
2022/04/14	Há Química ao fundo do Túnel	World Quantum Day 2022 Portuguese Chemical Society (Online, Portugal)
2021/12/15	Activation of H-Tunneling by Vibrational Excitation	Coimbra Chemistry Centre Day 2021 Centro de Química de Coimbra (COIMBRA, Portugal)
2021/07/14	Photochemistry of monomeric benzoxazole and isocyanophenol. Co-author	XXVII National Meeting of the Portuguese Chemical Society (Braga, Portugal)
2021/05/20	H-Tunneling Activated upon Vibrational Excitation	7th Portuguese Young Chemists Meeting Sociedade Portuguesa de Química (Online, Portugal)
2019/10/28	Selective Conformational Switching of a Substituted Pyrimidine using Ultraviolet Laser Radiation. Co-author	LaserLab-Europe User Meeting LaserLab Europe (Coimbra, Portugal)
2019/02/21	Tautomerismo Fotoinduzido em Compostos Heteroaromáticos: Produção e Caracterização de Espécies Raras	IV Scientific Meeting of NEQ/AAC NEQ - AAC (Coimbra, Portugal)

Event organisation

	Event name Type of event (Role)	Institution / Organization
2023/09/29 - 2023/09/29	European Night of Researchers (2023/09/29 - 2023/09/29) Exhibition (Member of the Organising Committee)
2023/03/18 - 2023/03/18	Semi-final of the Junior Chemical Olympiad (2023/03/18 - 2023/03/18)
2018/08/19 - 2018/08/24	34th European Congress on Molecular Spectroscopy (EUCMOS) (2018/08/19 - 2018/08/24) Congress (Member of the Organising Committee)

Association member

	Society Organization name	Role
2018/03/28 - Current	Portuguese Chemical Society	Member

Distinctions

Award

2021	Best Oral Talk by a Student at 7PYCheM ReadyToPub, Portugal Sociedade Portuguesa de Química, Portugal
2021	Best Poster (2nd place ex aequo) at 14º ENQF e 3º SQC Sociedade Portuguesa de Química, Portugal
2020	Professor Dr. António Jorge Andrade de Gouveia Universidade de Coimbra Departamento de Química, Portugal
2019	3% Best Chemistry Student in 2018/2019
2018	3% Best Chemistry Student in 2017/2018 Universidade de Coimbra, Portugal
2016	3% Best Chemistry Student in 2015/2016 Universidade de Coimbra, Portugal