Dr Francisco Martin-Martinez

I am a lecturer in Chemistry at the Chemistry Department of Swansea University. My research integrates density functional theory (DFT) calculations, molecular dynamics (MD) simulations, coarse grain (CG) models and machine learning (ML) algorithms, to design functional materials with tailored nanostructure. Some systems of interest are biomass (lignin, nanocellulose, nanochitin), biomaterials (proteins, peptides) and nanomaterials (graphene, nanoparticles). For more information visit our website: http://franresearch.xyz
Prior to joining Swansea University in 2019, I was Research Scientist and Teaching Fellow at MIT (USA). Before MIT, I was a postdoctoral associate at the Vrije Universiteit Brussel (Belgium) and visiting scholar at the University of Hamburg (Germany). I got my B.S. and M.S. in Chemical Engineering and my PhD in Theoretical and Computational Chemistry from the University of Granada (Spain). I am also co-instructor at Station1 (USA), an educational non-profit that fosters social-driven innovation, and research associate at MIT. I am a member of the advisory board of Sweetwater Energy, an integrated biorefinery, and former president of the Association of Spanish Scientists in the US (ECUSA).

Areas of Expertise

  • Quantum Chemistry
  • Density Functional Theory (DFT)
  • Molecular Dynamics (MD)
  • Theoretical and Computational Chemistry
  • Molecular modeling
  • Chemical reactivity
  • Biomass processing
  • Hydrothermal liquefaction (HTL)
  • Nanomaterials


  1. Martín-Martínez, F., Melchor, S., Dobado, J., Martin-Martinez, F. Clar−Kekulé Structuring in Armchair Carbon Nanotubes Organic Letters 10 10 1991 1994
  2. Martín-Martínez, F., Melchor, S., Dobado, J., Martin-Martinez, F. Edge effects, electronic arrangement, and aromaticity patterns on finite-length carbon nanotubes Physical Chemistry Chemical Physics 13 28 12844
  3. Melchor, S., Martin-Martinez, F., Dobado, J. CoNTub v2.0 - Algorithms for Constructing C3-Symmetric Models of Three-Nanotube Junctions Journal of Chemical Information and Modeling 51 6 1492 1505
  4. Martín-Martínez, F., Melchor, S., Dobado, J., Martin-Martinez, F. Causes of energy destabilization in carbon nanotubes with topological defects Theoretical Chemistry Accounts 128 4-6 445 456
  5. Martín-Martínez, F., Fias, S., Van Lier, G., De Proft, F., Geerlings, P., Martin-Martinez, F. Electronic Structure and Aromaticity of Graphene Nanoribbons Chemistry - A European Journal 18 20 6183 6194

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  • CH-124 Structure and Bonding 2

    Building on Structure and Bonding 1 (CH-123), this will extend the theoretical underpinning for atomic and molecular structure and will address more advanced examples from organic and inorganic chemistry as well as macroscopic systems. The content of this module will require knowledge developed in prior modules as well as independent reading outside scheduled sessions. The module will have a variety of formative assessment opportunities and summative assessments that include writing of technical reports, a presentation, homework, workshops, and an exam.

  • CH-127 Chemical Practice

    This module will introduce students to the three broad employment areas for chemistry: research, teaching or industrial positions. The lecture portion will cover fundamental aspects of being a professional chemist including safety, report writing, project management, and teaching skills. Students will then spend 60 hours with research faculty, on an industrial field trip or serving as a teacher's aide. Assessment will be by coursework and a written report.

  • CH-240 Computational and Theoretical Chemistry

    The area of computational chemistry is of ever increasing importance in industry; from designer materials to prediction of likely drug targets, the falling cost of computational power is allowing the simulation of ever more complex molecular systems, lowering the cost of real-world research. This module will take the foundations of theoretical chemistry covered in Year One and further develop these in order to apply to in silico chemistry. Note: it is expected that material, techniques and skills covered in the course of this module will require understanding of any prior core module.

  • CH-342 Advanced Topics in Physical, Instrumental and Analytical Chemistry

    This module completes the core aspects of Physical Chemistry for the undergraduate programme, applying existing understanding of thermodynamics and quantum mechanics to connect the quantum world with the observable world in Statistical Mechanics and relating quantum understanding to the application of light in chemical reactions. Laboratory experiments will be fully investigative, with students carrying out advanced `mini projects¿ to initiate and guide students in elementary research skills in preparation for their research projects. Material, techniques and skills covered in the course of this module will require understanding of prior modules.

Career History

Start Date End Date Position Held Location
2015 2019 Research Scientist MIT (USA)
2014 2015 Postdoctoral associate MIT (USA)
2011 2013 Postdoctoral associate Vrije Universiteit Brussel (Belgium)
2005 2011 PhD Chemistry University of Granada (Spain)
1995 2005 MS Chemical Engineering University of Granada (Spain)

Collaborative Partners

Partner Name Description
Antoni Forner-Cuenca (TU Eindhoven, Netherlands)
Jingjie Yeo (Cornell University, USA)
Christian Klinke (Swansea University, UK)
Jose Norambuena (Universidad del Bio-Bio, Chile)
Christine Ortiz (Massachusetts Institute of Technology, Station1, USA)
Ellan Spero (Massachusetts Institute of Technology, Station1, USA)
Miguel González-Andrades (University of Cordoba)
Serena Danti (University of Pisa, Italy)
Jose A. Dobado (University of Granada, Spain)
Leila Deravi (Northeastern University, USA)
Shengjie Ling (ShanghaiTech University, China)
Stephan Irle (Oak Ridge National lab, USA)
Frank De Proft (Free University of Brussels - VUB, Belgium)
Mercedes Alonso (Free University of Brussels - VUB, Belgium)
Rafael Gomez-Bombarelli (Massachusetts Institute of Technology, USA)

External Responsibilities

Academic History

Date Qualification Location
2011 PhD in Chemistry *
2005 MS Chemical Engineering *

Research Groups

  • Laboratory for Biobased Nanomaterials

    Applying computational chemistry, multiscale atomistic modelling, and machine learning to develop biobased nanostructured materials that are intrinsically designed for reuse as well as performance.