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Theoretical and Computational Chemistry. Periodic simulation with plane waves in DFT theory. Solid state theory, Microkinetic modelling. Heterogeneous catalysis. Molecular Dynamics. Bash scripting and python programmer.
Identification

Personal identification

Full name
Gerard Novell-Leruth

Citation names

  • Novell-Leruth, Gerard

Author identifiers

Ciência ID
651B-4626-C04F
ORCID iD
0000-0001-9626-1720
Scopus Author Id
25028405100

Telephones

Mobile phone
  • 926702826 (Personal)

Knowledge fields

  • Exact Sciences - Chemical Sciences - Physical Chemistry

Languages

Language Speaking Reading Writing Listening Peer-review
Spanish; Castilian (Mother tongue)
Catalan (Mother tongue)
French Elementary (A2) Beginner (A1) Beginner (A1) Elementary (A2)
English Upper intermediate (B2) Upper intermediate (B2) Advanced (C1) Upper intermediate (B2)
Education
Degree Classification
2008/12/15
Concluded
 Química Teórica y Computacional (Doutoramento)
Universitat Rovira i Virgili, Spain
"Catalytic Ammonia Oxidation on Noble Metal Surfaces A Theoretical Study" (THESIS/DISSERTATION)
 Excelente cum laude
Affiliation

Science

Category
Host institution 		Employer
2019/05/01 - Current Researcher (Research) Universidade de Aveiro CICECO, Portugal
2018/05/01 - 2019/04/30 Postdoc (Research) Universidade de Aveiro CICECO, Portugal
Universidade de Aveiro CICECO, Portugal
2016/01/01 - 2018/04/30 Researcher (Research) Technology Centre of Catalonia Eurecat, Spain
Centre Tecnològic de Química de Catalunya, Spain
2014/08/01 - 2015/11/30 Researcher (Research) Universiteit Gent, Belgium
2011/12/01 - 2014/11/30 Postdoc (Research) Universidade de Aveiro CICECO, Portugal
Universidade de Aveiro CICECO, Portugal
2008/07/15 - 2011/12/01 Postdoc (Research) Institut Catala d'Investigacio Quimica, Spain

Others

Category
Host institution 		Employer
2004/02/15 - 2007/07/15 PhD in Theoretical Ammonia Oxidation onPGM Universitat Rovira i Virgili - Campus Sescelades, Spain
Projects

Grant

Designation Funders
2019/05/01 - Current dados inteligentes para desenhar inibidores de corrosão
POCI-01-0145-FEDER-030256
Researcher
Ongoing
2018/05/01 - 2019/04/30 estudo dos mecanismos de auto-reparação associado a nanocontentores inteligentes
POCI-01-0145-FEDER-016594
Post-doc
2011/12/01 - 2014/11/30 Theoretical Study of Silicate Chemistry in the Synthesis of Nanoporous Materials
PTDC/QUI-QUI/109914/2009
Post-doc Fellow
Universidade de Aveiro CICECO, Portugal
Concluded

Contract

Designation Funders
2016/01/01 - 2018/11/30 Computational Chemistry applied to the characterization of reaction mechanisms in delayed coking processes
--
Researcher
Concluded

Other

Designation Funders
2003 - 2008 Theoretical Study of ammonia oxidation
YARA
PhD Student Fellow
Universitat Rovira i Virgili, Spain
Concluded
Outputs

Publications

Book
  1. Gomes, J.R.B.; Fajín, J.L.C.; Cordeiro, M.N.D.S.; Teixeira, C.; Gomes, P.; Pillai, R.S.; Novell-Leruth, G.; Toda, J.; Jorge, M.. Density functional treatment of interactions and chemical reactions at interfaces. 2013.
Conference paper
  1. Van Santen, R.A.; Offermans, W.K.; Ricart, J.M.; Novell-Leruth, G.; Pérez-Ramírez, J.. "Structure dependence of Pt surface activated ammonia oxidation". 2008.
    10.1088/1742-6596/117/1/012028
Journal article
  1. Novell-Leruth, Gerard. "Unveiling the local structure of 2-mercaptobenzothiazole intercalated in (Zn2Al) layered double hydroxides". Applied Clay Science 198 (2020): 105842-105842. http://dx.doi.org/10.1016/j.clay.2020.105842.
    10.1016/j.clay.2020.105842
  2. Novell-Leruth, Gerard. "First-Principles Calculations on the Adsorption Behavior of Amino Acids on a Titanium Carbide MXene". ACS Applied Bio Materials 3 9 (2020): 5913-5921. http://dx.doi.org/10.1021/acsabm.0c00621.
    10.1021/acsabm.0c00621
  3. Galvão, Tiago L. P.; Novell-Leruth, Gerard; Kuznetsova, Alena; Tedim, João; Gomes, José R. B.. "Elucidating Structure–Property Relationships in Aluminum Alloy Corrosion Inhibitors by Machine Learning". The Journal of Physical Chemistry C 124 10 (2020): 5624-5635. http://dx.doi.org/10.1021/acs.jpcc.9b09538.
    10.1021/acs.jpcc.9b09538
  4. Novell-Leruth, Gerard. "Unveiling the local structure of 2-mercaptobenzothiazole intercalated in (Zn2Al) layered double hydroxides". Applied Clay Science (2020):
    Submitted
  5. Godlewski, S.; Kawai, H.; Engelund, M.; Kolmer, M.; Zuzak, R.; Garcia-Lekue, A.; Novell-Leruth, G.; et al. "Diels-Alder attachment of a planar organic molecule to a dangling bond dimer on a hydrogenated semiconductor surface". Physical Chemistry Chemical Physics 18 25 (2016): 16757-16765. http://www.scopus.com/inward/record.url?eid=2-s2.0-84976307727&partnerID=MN8TOARS.
    10.1039/c6cp02346k
  6. Almora-Barrios, N.; Novell-Leruth, G.; Whiting, P.; Liz-Marzán, L.M.; López, N.. "Theoretical description of the role of halides, silver, and surfactants on the structure of gold nanorods". Nano Letters 14 2 (2014): 871-875. http://www.scopus.com/inward/record.url?eid=2-s2.0-84894137130&partnerID=MN8TOARS.
    10.1021/nl404661u
  7. Novell-Leruth, G.; Carchini, G.; López, N.. "On the properties of binary rutile MO2compounds, M = Ir, Ru, Sn, and Ti: A DFT study". Journal of Chemical Physics 138 19 (2013): http://www.scopus.com/inward/record.url?eid=2-s2.0-84878348144&partnerID=MN8TOARS.
    10.1063/1.4803854
  8. López, N.; Almora-Barrios, N.; Carchini, G.; Blonski, P.; Bellarosa, L.; García-Muelas, R.; Novell-Leruth, G.; García-Mota, M.. "State-of-the-art and challenges in theoretical simulations of heterogeneous catalysis at the microscopic level". Catalysis Science and Technology 2 12 (2012): 2405-2417. http://www.scopus.com/inward/record.url?eid=2-s2.0-84868705086&partnerID=MN8TOARS.
    10.1039/c2cy20384g
  9. Amrute, A.P.; Mondelli, C.; Moser, M.; Novell-Leruth, G.; López, N.; Rosenthal, D.; Farra, R.; et al. "Performance, structure, and mechanism of CeO2in HCl oxidation to Cl2". Journal of Catalysis 286 (2012): 287-297. http://www.scopus.com/inward/record.url?eid=2-s2.0-84855573244&partnerID=MN8TOARS.
    10.1016/j.jcat.2011.11.016
  10. Teschner, D.; Novell-Leruth, G.; Farra, R.; Knop-Gericke, A.; SchlÖgl, R.; Szentmiklósi, L.; Hevia, M.G.; et al. "In situ surface coverage analysis of RuO2-catalysed HCl oxidation reveals the entropic origin of compensation in heterogeneous catalysis". Nature Chemistry 4 9 (2012): 739-745. http://www.scopus.com/inward/record.url?eid=2-s2.0-84866879044&partnerID=MN8TOARS.
    10.1038/nchem.1411
  11. Teschner, D.; Farra, R.; Yao, L.; Schlögl, R.; Soerijanto, H.; Schomäcker, R.; Schmidt, T.; et al. "An integrated approach to Deacon chemistry on RuO2-based catalysts". Journal of Catalysis 285 1 (2012): 273-284. http://www.scopus.com/inward/record.url?eid=2-s2.0-84155170711&partnerID=MN8TOARS.
    10.1016/j.jcat.2011.09.039
  12. García-Mota, M.; Gómez-Díaz, J.; Novell-Leruth, G.; Vargas-Fuentes, C.; Bellarosa, L.; Bridier, B.; Pérez-Ramírez, J.; López, N.. "A density functional theory study of the 'mythic' Lindlar hydrogenation catalyst". Theoretical Chemistry Accounts 128 4 (2011): 663-673. http://www.scopus.com/inward/record.url?eid=2-s2.0-79952184089&partnerID=MN8TOARS.
    10.1007/s00214-010-0800-0
  13. López, N.; Novell-Leruth, G.. "Rules for selectivity in oxidation processes on RuO2(110)". Physical Chemistry Chemical Physics 12 38 (2010): 12217-12222. http://www.scopus.com/inward/record.url?eid=2-s2.0-77957143165&partnerID=MN8TOARS.
    10.1039/c0cp00176g
  14. Roldán, A.; Novell, G.; Ricart, J.M.; Illas, F.. "Theoretical simulation of temperature programmed desorption of molecular oxygen on isolated au nanoparticles from density functional calculations and microkinetics model". Journal of Physical Chemistry C 114 11 (2010): 5101-5106. http://www.scopus.com/inward/record.url?eid=2-s2.0-77949817727&partnerID=MN8TOARS.
    10.1021/jp911283j
  15. Pérez-Ramírez, J.; Kondratenko, E.V.; Novell-Leruth, G.; Ricart, J.M.. "Mechanism of ammonia oxidation over PGM (Pt, Pd, Rh) wires by temporal analysis of products and density functional theory". Journal of Catalysis 261 2 (2009): 217-223. http://www.scopus.com/inward/record.url?eid=2-s2.0-58649092398&partnerID=MN8TOARS.
    10.1016/j.jcat.2008.11.018
  16. Novell-Leruth, G.; Ricart, J.M.; Pérez-Ramírez, J.. "Pt(100)-catalyzed ammonia oxidation studied by DFT: Mechanism and microkinetics". Journal of Physical Chemistry C 112 35 (2008): 13554-13562. http://www.scopus.com/inward/record.url?eid=2-s2.0-52649087853&partnerID=MN8TOARS.
    10.1021/jp802489y
  17. Novell-Leruth, G.; Valcárcel, A.; Pérez-Ramírez, J.; Ricart, J.M.. "Ammonia dehydrogenation over platinum-group metal surfaces. Structure, stability, and reactivity of adsorbed NHxspecies". Journal of Physical Chemistry C 111 2 (2007): 860-868. http://www.scopus.com/inward/record.url?eid=2-s2.0-33847638893&partnerID=MN8TOARS.
    10.1021/jp064742b
  18. Offermans, W.K.; Jansen, A.P.J.; Van Santen, R.A.; Novell-Leruth, G.; Ricart, J.M.; Pérez-Ramírez, J.. "Ammonia dissociation on Pt{100}, Pt{111}, and Pt{211}: A comparative density functional theory study". Journal of Physical Chemistry C 111 47 (2007): 17551-17557. http://www.scopus.com/inward/record.url?eid=2-s2.0-37049018402&partnerID=MN8TOARS.
    10.1021/jp073083f
  19. Novell-Leruth, G.; Valcárcel, A.; Clotet, A.; Ricart, J.M.; Pérez-Ramírez, J.. "DFT characterization of adsorbed NHxspecies on Pt(100) and Pt(111) surfaces". Journal of Physical Chemistry B 109 38 (2005): 18061-18069. http://www.scopus.com/inward/record.url?eid=2-s2.0-26844532771&partnerID=MN8TOARS.
    10.1021/jp051682l
Activities

Oral presentation

Presentation title Event name
Host (Event location)
2021/05/17 Data Science Framework to Select Corrosion Inhibitors 1st Corrosion and Materials Degradation Web Conference, Online Event, MPDI

Event participation

Activity description
Type of event 		Event name
Institution / Organization
2021/05/29 - 2021/05/31 Data Driven Tools to Select Corrosion Inhibitors Tiago L. P. Galvão, Gerard Novell-Leruth, Alena Kuznetsova, Inês Ferreira, João Tedim, José R. B. Gomes 14th Physical Chemistry National Meeting Coimbra, Portugal 29-31 March, 2021.
Meeting
 14th Physical Chemistry National Meeting
2019/07/24 - 2019/07/26 XXVI Encontro Nacional da SPQ, Poster presentation: (CPM86) A molecular dynamics study of 2-mercaptobenzothiazole in (Zn2Al) layered double hydroxides Gerard N. Leruth, Germán Pérez-Sánchez, Tiago L.P. Galvão, Dziyana Boiba, Sergey Poznyak, João Tedim, José R.B. Gomes
Meeting
 XXVI Encontro Nacional da SPQ
Sociedade Portuguesa de Química, Portugal

Universidade do Porto, Portugal
2011/09/17 - 2011/09/20 Oral comunication: “Mechanism of HCl oxidation (Deacon process) over RuO2”, 27th Max Born Symposium: Multiscale Modeling of Real Materials. 17 to 20 September 2010, Wroclaw, Poland.
Symposium
 27th Max Born Symposium: Multiscale Modeling of Real Materials
Uniwersytet Wroclawski Instytut Fizyki Teoretycznej, Poland
2011/07/17 - 2011/07/22 Poster Presentation “Mechanism of HCl oxidation (Deacon process) over RuO2”, WATOC, 17-22 July 2011, Santiago de Compostela, Spain.
Congress
 Ninth triennial congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS
Universidade de Santiago de Compostela, Spain
2009/09/09 - 2009/09/11 Oral presentation “RULES FOR SELECTIVITY IN OXIDATION PROCESSES ON RuO2(110)”, Workshop on Computer simulation of oxides: Dopants, Defects and Surfaces. 9 to 11 September 2009, Dublin, Ireland.
Workshop
 Computer simulation of oxides: Dopants, Defects and Surfaces.
University of Dublin Trinity College, Ireland

Association member

Society Organization name Role
2011 - Current Real Sociedad Española de Química (RSEQ) Associated