The research of Francesco Buda is focused on the application and development of state-of-the-art computational tools to simulate key processes in photosynthesis by modelling, providing a novel theoretical interpretation for the efficient photo-induced charge separation in proteins and artificial mimics based on the coherent coupling between the electronic excitation and specific nuclear vibrational modes. He has translated the acquired understanding of the natural photosynthesis machinery into the design of artificial molecular and heterogeneous complexes able to combine the light-absorption, charge separation, and catalytic functionalities for solar to fuel conversion.

More information about Francesco Buda

Curriculum Vitae

Personal information

Nationality:   Italian
Date of birth:   22 January 1961
Place of birth:   Messina, Italy

Education

1989   Ph.D. in Condensed Matter Physics (approved cum laude), International School for Advanced Studies, Trieste, Italy. Thesis title: Hydrogen in Silicon: a First Principles Molecular Dynamics Study;
Supervisors: Roberto Car and Michele Parrinello
1984   MSc in Physics cum laude, University of Messina, Messina, Italy. Thesis title: Order-disorder transitions in lattice-gas models for adsorbed systems;
Supervisor: Paolo Giaquinta

Current and previous professional employments

2022 – now    Associate Professor, Biophysical Organic Chemistry, Leiden Institute of Chemistry, Leiden University, The Netherlands
2001 – 2022   Assistant Professor, Biophysical Organic Chemistry, Leiden Institute of Chemistry, Leiden University, The Netherlands
1999 – 2001   Research assistant, Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, The Netherlands (group of Prof. Evert Jan Baerends)
1994 – 1999   Researcher of the National Institute for Matter Physics (INFM), Scuola Normale Superiore, Pisa, Italy (group of Prof. M. Tosi)
1993 – 1994   Scientific Consultant, IBM ECSEC Scientific Center, Rome, Italy
1992 – 1993   Postdoctoral researcher, IBM Zurich Research Laboratory, Switzerland (group of Prof. Michele Parrinello)
1990 – 1991   Postdoctoral researcher, Physics Department, Ohio State University, Columbus, Ohio, USA (group of Prof J.W. Wilkins and Prof K. Wilson) 

Grants, awards

NWO Computing Time on National Computer Facilities: As my research is mostly computational, each year I secured computational resources for my group via NWO (NWO project numbers: MP-079, MP-083, MP-104, SG-227, SH-082-08, SH-171-11, SH-221-12,  SH-221-13, SH-221-14, 15308, 16161, 17212, 2019.038, 2021.057)

2016 NWO Solar to Products grant: Design and optimization of a photoanode for solar fuel production (project number: 733.000.007)

2017 Supervisor for Top Sector Chemistry Student Competition 2017 CW, An Interdisciplinary Screening Of Proteorhodopsin Mutants For Near Infrared Proton Pumping Systems (project number: 700.001.516.56.16)

2011 NWO-ECHO grant. Project title: Bio-inspired molecular rectifier for artificial photosynthesis (project number: 713.011.002)

2010 BioSolarCells program:  C1.9 project “Characterization and predictive modeling of nanodevice components” 

2010 BioSolarCells program: C4.3 project “Honours class ‘From Solar to Fuel with Bio”

2003 Co-applicant CW-TOP-grant project (main applicant Prof. HJM de Groot) on “Natural and Artificial Photosynthesis”

1998 DSM Research award for the best scientific publication for the paper entitled Structure and Stability of Aluminum-Alkyl Cocatalysts in Ziegler-Natta Catalysis, by A. Tarazona, E. Koglin, F. Buda, B. B. Coussens, J. Renkema, S. van Heel, and R. J. Meier published in the Journal of Physical Chemistry B 101, 4370-4378 (1997)

Contribution to teaching and supervision

Bachelor level   

• Energy Transition: Photon Power (PP), Minor SCB (2021-present)
• Theoretical Chemistry (TC), BSc MST (2008-2023)
• Molecular Quantum-mechanics and Molecular Modeling (QM&MM), BSc LST (2002-2008)
• Molecular Quantum-mechanics Life (MQL), BSc Chemistry (2003-2005)
• Molecular Quantum-mechanics 1 (MQM1), BSc Chemistry (2006)
• Molecular Quantum-mechanics (MQM), BSc LST & BSc MST (2008-2014)

Master level

• Computational Chemistry and Molecular Simulations (CCMS), MSc Chemistry & MSc LST (2020-present)
• Computational Techniques for Chemical Biology (CTCB), MSc Chemistry & MSc LST (2020-present)
• Photochemistry (PC), MSc Chemistry (2013-present)
• Theory of Spectroscopy and Molecular Properties (TSMP), MSc Chemistry (2012-present)
• Modern Quantum Chemistry (MQC), MSc Chemistry & MSc LST (2008-2019)

Graduate level (schools)

• HRSMC course on Photophysics, Photochemistry and Photobiology, Amsterdam (2007, 2010, 2014, 2017, 2019, 2021)
• HRSMC course on Molecular Modeling, Amsterdam (2005, 2008)
• Winter School for Theoretical Chemistry and Spectroscopy, Han-sur-Lesse, BE (2005, 2010) 
• BioSolarCells Winter School – The Artificial Leaf, Twente University (2012)
• Summer School Energy & Sustainability: Artificial Photosynthesis, Leiden (2015)
• Summer School in Multi-Scale Modelling, Lorentz Center, Leiden (2019)

Supervision of PhD students, postdoctoral fellow, exchange students 

PhD students 

• Dario Calvani (started 16-10-2018)
• Titus de Haas (started 1-11-2020)
• Matthijs Hakkennes (started 1-9-2021)
• Emiel Koridon (started 1-10-2020; external co-promotor, VU Amsterdam)
• Bas Kreupeling (started 1-05-2022)

Former PhD students

• Anna Karawajczyk (thesis defense 31 October 2007)
• Piotr Wawrzyniak (thesis defense 26 January 2011)
• Jose Luis Valles Pardo (thesis defense 19 December 2012)
• Thomas Eisenmayer (thesis defense 15 December 2014)
• Adriano Monti (thesis defense 21 December 2015)
• Jessica de Ruiter (thesis defense 30 October 2018)
• Yang Shao (thesis defense 24 February 2021)
• Jan Paul Menzel (thesis defense 3 March 2022) (cum laude)
• Jelena Belic (thesis defense 23-11-2022; external co-promotor, VU Amsterdam)

Postdoctoral fellows and exchange students

• Jorge Lasave (postdoctoral fellow: August 2011 – August 2012)
• Pawel Rodziewicz (exchange PhD student: March - May 2004. University of Wroclaw, Wroclaw, Poland)
• Emiliano de Santis (exchange PhD student: March - June 2017. University of Rome Tor Vergata)

Other activities/responsibilities

• External member for PhD committees in Switzerland, Italy, Spain, and The Netherlands
• Reviewer for ACS journals (JPC, JACS, JCTC, ACS-Catalysis, ACS Energy Letters, Inorganic Chem.), APS journals (PRB), RSC journals (PCCP), Elsevier journals (Chem.Phys.Lett., Comp.Theor.Chem.), and Wiley journals (ChemPhysChem, ChemPhotoChem, ChemSusChem, IJQC). 
• Reviewer for ERC projects
• Reviewer for Danish Council for Independent Research
• Member of the European Psi-k network for electronic structure calculations and ab initio simulations. 
• Member of the Board of Examiners for MSc Chemistry and MSc LST (2021-present)
• Member of the HRSMC education committee (2009 – 2010) 
• Member of the HRSMC research committee (2010 – 2017) 
• Member of the education committee for MSc Chemistry and MSc LST (2013 to 2018; co-Chaired the committee in 2015 and 2016).
• Member of the Board of Examiners for BSc MST (2007-2016)

Conference organisation

• Organizer of the Focus session entitled “Quantum computing for quantum chemistry”, for NWO CHAINS 2022, 21-22 September 2022, Veldhoven (co-organizers: Ariana Torres-Knoop, Lucas Visscher)
• Organizer of a Colloquium Session at the CMD26 Meeting (4-9 September 2016, Groningen). Title: “Experimental and Computational techniques to investigate Proteins: folding, aggregation and Chaperons” (co-organizers: Silvia Morante)
• Organizer of computational chemistry session “Classical and Quantum Dynamics” at CHAINS 2014, Veldhoven 17-18 November 2014
• Organizer of FOM – Focus session for FOM Physics Meeting entitled “Charge transfer and coherent dynamics”, 21-22 January 2014, Veldhoven
• Member of the organizing committee for the European School on Photochemistry (15-19 September 2012, Wijk aan Zee)
• Lorentz workshop on “Modeling natural and artificial photosynthesis”, Leiden, March 2011 (co-organizers: Lucas Visscher and Markus Reiher)
• Member of the organizing committee (with F. Brouwer, L. De Cola, G. van der Zwan) for the European Photochemistry School “Photochemistry 2008: Fundamentals and Applications”, Maastricht 31 May – 4 June 2008
• Lorentz center Workshop on Progress in ab initio modelling of biomolecules: methods and applications, 3-7 July 2006, Leiden (co-organizers: P. Carloni and U. Röthlisberger). Sponsored by Lorentz Center and Psi-k European network
• Forum-INFM Workshop on Computer simulations of systems of biological interest; Scuola Normale Superiore of Pisa, May 12-14, 1997

Publication record including five recent representative publications

130 refereed journals; 17 book chapters, conference proceedings and other publications
Number of citations 4550; H-index 36 (Web of Science)

Full publication record: Leiden University

• Titus de Haas, Hannah van Overeem, Huub J.M. de Groot, and Francesco Buda: Strategies to Enhance the Rate of Proton-Coupled Electron Transfer Reactions in Dye-Water Oxidation Catalyst Complexes, ChemPhotoChem (2023), 7, e202200274. DOI: 10.1002/cptc.202200274
  This paper provides strategies for accelerating the Photocatalytic Water Splitting in solar energy conversion devices.
• Yang Shao, Huub J. M. de Groot, and Francesco Buda: Tuning the Proton-Coupled Electron Transfer Rate by Ligand Modification in Catalyst-Dye Supramolecular Complexes for Photocatalytic Water Splitting, ChemSusChem (2021), 14, 479–486. DOI: 10.1002/cssc.202001863
  This publication proposes a new way of improving the water splitting catalytic activity by rational molecular design.
• Jan Paul Menzel, Anastasios Papadopoulos, Jelena Belić, Huub de Groot, Lucas Visscher, Francesco Buda: Photoinduced Electron Injection in a fully solvated Dye-Sensitized Photoanode: A dynamical semi-empirical study, The Journal of Physical Chemistry C (2020), 124, 27965−27976. DOI: 10.1021/acs.jpcc.0c09551
  This paper moves forward the frontier of quantum-classical, semi-empirical simulations and provides a novel example of computational studies on Dye-Sensitized Solar Cells components. 
• Thomas E. O'Brien, Bruno Senjean, Ramiro Sagastizabal, Xavier Bonet-Monroig, Alicja Dutkiewicz, Francesco Buda, Leonardo DiCarlo, and Lucas Visscher: Calculating energy derivatives for quantum chemistry on a quantum computer, npj Quantum Information (2019) 5, 113. DOI: 10.1038/s41534-019-0213-4
  This contribution paves the way to ab initio MD simulations within quantum computing platforms. 
• Jan Paul Menzel, Huub J. M. de Groot, and Francesco Buda: Photoinduced Electron Transfer in Donor−Acceptor Complexes: Isotope Effect and Dynamic Symmetry Breaking, J. Phys. Chem. Lett. (2019), 10, 6504−6511. DOI: 10.1021/acs.jpclett.9b02408
  This publication provides a clear understanding on how vibronic coupling affects photoinduced electron transfer and is important both from a fundamental as well as applied perspective.

Presentations including five recent invited talks at national/international meetings

~75 invited talks at universities and at conferences

• Lorentz workshop “Accelerating theoretical spectroscopy for complex multiscale materials”, Lorentz Center, Leiden, 20-24 March 2023; Title: Microscopic origin of the efficient exciton transport in chlorosomes
• Invited Talk at NWO-NERA Energy Symposium ‘Promoting Interdisciplinary Research towards a successful Energy Transition’, Eindhoven, 11 November 2022; Title: Computational design and optimization of a photoanode for solar to fuel conversion
• Invited talk at Queen’s University Belfast, 8 May 2019. Title: Photocatalytic Water Splitting: Quantum-classical Simulations
• Invited talk at KNCV-CTC symposium, 26 March 2019, Amsterdam. Title: Photocatalytic water splitting for artificial photosynthesis devices
• Invited talk at the International Conference “Photoinduced Processes in Embedded Systems”, Pisa, ltaly, 24-27 June 2018. Title: Mechanism and Design Strategy in Photocatalytic Water Splitting