Rafael Gomez-Bombarelli
- Assistant Professor in Materials Processing
- Jeffrey Cheah Career Development Chair in Engineering
- 2011 PhD Universidad de Salamanca
- 2006 Licenciado en Química. Universidad de Salamanca
- 13-5037
- rafagb@mit.edu
Computational Materials Science
Research
Rafael Gomez-Bombarelli joined the MIT faculty in January 2018. He received a B.S., M.S., and Ph.D. in Chemistry from Universidad de Salamanca in Spain, followed by postdoctoral work at Heriot-Watt University and Harvard University after which he was a senior researcher at Kyulux NA applying Harvard-licensed technology to create real-life commercial organic light-emitting diode (OLED) products.
Dr. Gomez-Bombarelli’s research trajectory has evolved from experimental mechanistic studies of organic molecules with emphasis on environmental toxicity to computer-driven design of molecular materials. By combining first-principles simulation with machine learning on theoretical and experimental datasets he aims to accelerate the discovery cycle of novel practical materials.
Through his research at MIT he plans to address the role of molecular transformation in materials discovery, in areas such as catalyst design, the environmentally-minded development of novel and replacement chemicals, and designing for stability in advanced materials.
Rafa's work has been featured in journals such as Technology Review and the Wall Street Journal. He was also co-founder of Calculario, a materials discovery company that leverages quantum chemistry and machine learning to target advanced materials in a range of high-value markets.
Recent News
DMSE promotes Rafael Gómez-Bombarelli and Elsa Olivetti
February 17, 2023
Nine from MIT named 2023 Sloan Research Fellows
February 16, 2023
FORGE holds its first out-of-state event
February 14, 2023
Designing zeolites, porous materials made to trap molecules
August 25, 2022
Building better batteries, faster
August 24, 2022
Publications
2023
G. Bradford et al., “Chemistry-Informed Machine Learning for Polymer Electrolyte Discovery”, ACS Central Science. 2023.
2022
T. Xie et al., “Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties”, Nature Communications , vol. 13. 2022.
2021
C. Schissel et al., “Deep learning to design nuclear-targeting abiotic miniproteins”, Nature Chemistry. 2021.
D. Schwalbe-Koda et al., “A priori control of zeolite phase competition and intergrowth with high-throughput simulations”, Science. American Association for the Advancement of Science (AAAS), 2021.
E. M. López-Vidal et al., “Deep Learning Enables Discovery of a Short Nuclear Targeting Peptide for Efficient Delivery of Antisense Oligomers”, JACS Au. American Chemical Society (ACS), 2021.
J. Peng, Damewood, J. K., Karaguesian, J., Gomez-Bombarelli, R., and Shao-Horn, Y., “Navigating multimetallic catalyst space with Bayesian optimization”, Joule, vol. 5. pp. 3069-3071, 2021.
Z. Jensen et al., “Discovering Relationships between OSDAs and Zeolites through Data Mining and Generative Neural Networks”, ACS Central Science. American Chemical Society (ACS), 2021.
M. Hartweg et al., “Synthetic Glycomacromolecules of Defined Valency, Absolute Configuration, and Topology Distinguish between Human Lectins”, JACS Au. American Chemical Society (ACS), 2021.
2020
S. Mohapatra, Yang, T., and Gomez-Bombarelli, R., “Reusability report: Designing organic photoelectronic molecules with descriptor conditional recurrent neural networks”, Nature Machine Intelligence, vol. 2, no. 12. Springer Science and Business Media LLC, pp. 749-752, 2020.
2019
D. Schwalbe-Koda, Jensen, Z., Olivetti, E. A., and Gomez-Bombarelli, R., “Graph similarity drives zeolite diffusionless transformations and intergrowth”, Nature Materials. Springer Science and Business Media LLC, 2019.
2017
L. Tong et al., “UV-Vis spectrophotometry of quinone flow battery electrolyte for in situ monitoring and improved electrochemical modeling of potential and quinhydrone formation”, Physical Chemistry Chemical Physics, vol. 19. pp. 31684-31691, 2017.
S. -G. Ihn et al., “An Alternative Host Material for Long-Lifespan Blue Organic Light-Emitting Diodes Using Thermally Activated Delayed Fluorescence”, Advanced Science, vol. 4. p. 1600502, 2017.
M. R. Gerhardt et al., “Anthraquinone Derivatives in Aqueous Flow Batteries”, Advanced Energy Materials, vol. 7. p. 1601488, 2017.
2016
A. Fruchtman, Gomez-Bombarelli, R., Lovett, B. W., and Gauger, E. M., “Photocell Optimization Using Dark State Protection”, Physical Review Letters, vol. 117. p. 203603, 2016.
S. Noimark, Salvadori, E., Gomez-Bombarelli, R., MacRobert, A. J., Parkin, I. P., and Kay, C. W. M., “Comparative study of singlet oxygen production by photosensitiser dyes encapsulated in silicone: towards rational design of anti-microbial surfaces”, Physical Chemistry Chemical Physics, vol. 18. pp. 28101-28109, 2016.
R. Gomez-Bombarelli et al., “Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach”, Nature Materials, vol. 15. Nature Publishing Group, p. 1120 -, 2016.
K. Lin et al., “A redox-flow battery with an alloxazine-based organic electrolyte”, Nature Energy, vol. 1. p. 16102, 2016.
R. Gomez-Bombarelli et al., “Turbocharged molecular discovery of OLED emitters: From high-throughput quantum simulation to highly efficient TADF devices”, in Organic Light Emitting Materials and Devices Xx, vol. 9941, Bellingham: Spie-Int Soc Optical Engineering, 2016, p. UNSP - 99410A.
2015
J. B. Kelber et al., “Synthesis and investigation of donor-porphyrin-acceptor triads with long-lived photo-induced charge-separate states”, Chemical Science, vol. 6. pp. 6468-6481, 2015.
E. O. Pyzer-Knapp, Suh, C., Gomez-Bombarelli, R., Aguilera-Iparraguirre, J., and Aspuru-Guzik, A., “What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery”, in Annual Review of Materials Research, Vol 45, vol. 45, Palo Alto: Annual Reviews, 2015, pp. 195-216.
2014
M. Gonzalez-Perez et al., “Alkylating Potential of Styrene Oxide: Reactions and Factors Involved in the Alkylation Process”, Chemical Research in Toxicology, vol. 27. pp. 1853-1859, 2014.
E. K. Irish, Gomez-Bombarelli, R., and Lovett, B. W., “Vibration-assisted resonance in photosynthetic excitation-energy transfer”, Physical Review A, vol. 90. p. 012510, 2014.
J. Arenas-Valganon, Gomez-Bombarelli, R., Gonzalez-Perez, M., Gonzalez-Jimenez, M., Calle, E., and Casado, J., “Interference by Nitrous Acid Decomposition in the Kinetic Study of Nitrosation Reactions”, International Journal of Chemical Kinetics, vol. 46. pp. 321-327, 2014.
2013
R. Gomez-Bombarelli, Calle, E., and Casado, J., “Mechanisms of Lactone Hydrolysis in Acidic Conditions”, Journal of Organic Chemistry, vol. 78. pp. 6880-6889, 2013.
R. Gomez-Bombarelli, Calle, E., and Casado, J., “Mechanisms of Lactone Hydrolysis in Neutral and Alkaline Conditions”, Journal of Organic Chemistry, vol. 78. pp. 6868-6879, 2013.
2012
R. Gomez-Bombarelli, Calle, E., and Casado, J., “DNA Damage by Genotoxic Hydroxyhalofuranones: An in Silico Approach to MX”, Environmental Science & Technology, vol. 46. pp. 13463-13470, 2012.
M. Gonzalez-Perez et al., “Connecting the Chemical and Biological Reactivity of Epoxides”, Chemical Research in Toxicology, vol. 25. pp. 2755-2762, 2012.
T. Perez-Prior, Gomez-Bombarelli, R., Gonzalez-Sanchez, I., and Valero, E., “Biocatalytic oxidation of phenolic compounds by bovine methemoglobin in the presence of H2O2: Quantitative structure-activity relationships”, Journal of Hazardous Materials, vol. 241. pp. 207-215, 2012.
J. Arenas-Valganon, Gomez-Bombarelli, R., Gonzalez-Perez, M., Gonzalez-Jimenez, M., Calle, E., and Casado, J., “Taurine-nitrite interaction as a precursor of alkylation mechanisms”, Food Chemistry, vol. 134. pp. 986-991, 2012.
R. Gomez-Bombarelli, Gonzalez-Perez, M., Calle, E., and Casado, J., “Potential of the NBP Method for the Study of Alkylation Mechanisms: NBP as a DNA-Model (vol 25, pg 1176, 2012)”, Chemical Research in Toxicology, vol. 25. pp. 1787-1787, 2012.
R. Gomez-Bombarelli, Gonzalez-Perez, M., Calle, E., and Casado, J., “Potential of the NBP Method for the Study of Alkylation Mechanisms: NBP as a DNA-Model”, Chemical Research in Toxicology, vol. 25. pp. 1176-1191, 2012.
R. Gomez-Bombarelli, Gonzalez-Perez, M., Perez-Prior, M. T., Calle, E., and Casado, J., “Genotoxic halofuranones in water: isomerization and acidity of mucohalic acids”, Journal of Physical Organic Chemistry, vol. 25. pp. 14-20, 2012.
2011
R. Gomez-Bombarelli, Gonzalez-Perez, M., Arenas-Valganon, J., Cespedes-Camacho, I. F., Calle, E., and Casado, J., “DNA-Damaging Disinfection Byproducts: Alkylation Mechanism of Mutagenic Mucohalic Acids”, Environmental Science & Technology, vol. 45. pp. 9009-9016, 2011.
R. Gomez-Bombarelli, Gonzalez-Perez, M., Calle, E., and Casado, J., “Reactivity of mucohalic acids in water”, Water Research, vol. 45. pp. 714-720, 2011.
M. Gonzalez-Perez et al., “Reactivity of p-nitrostyrene oxide as an alkylating agent. A kinetic approach to biomimetic conditions”, Organic & Biomolecular Chemistry, vol. 9. pp. 7016-7022, 2011.
2010
R. Gomez-Bombarelli et al., “Alkylating Potential of Oxetanes”, Chemical Research in Toxicology, vol. 23. pp. 1275-1281, 2010.
T. Perez-Prior et al., “Reactivity of the Mutagen 1,4-Dinitro-2-methylpyrrole as an Alkylating Agent”, Journal of Organic Chemistry, vol. 75. pp. 1444-1449, 2010.
I. F. Cespedes-Camacho et al., “Reactivity of acrylamide as an alkylating agent: a kinetic approach”, Journal of Physical Organic Chemistry, vol. 23. pp. 171-175, 2010.
2009
R. Gomez-Bombarelli, Gonzalez-Perez, M., Perez-Prior, M. T., Calle, E., and Casado, J., “Computational Calculation of Equilibrium Constants: Addition to Carbonyl Compounds”, Journal of Physical Chemistry A, vol. 113. pp. 11423-11428, 2009.
R. Gomez-Bombarelli, Gonzalez-Perez, M., Perez-Prior, M. T., Calle, E., and Casado, J., “Computational Study of the Acid Dissociation of Esters and Lactones. A Case Study of Diketene”, Journal of Organic Chemistry, vol. 74. pp. 4943-4948, 2009.
T. Perez-Prior et al., “Sorbate-Nitrite Interactions: Acetonitrile Oxide as an Alkylating Agent”, Chemical Research in Toxicology, vol. 22. pp. 1320-1324, 2009.
J. A. Manso et al., “Alkylating potential of N-phenyl-N-nitrosourea”, Journal of Physical Organic Chemistry, vol. 22. pp. 386-389, 2009.
R. Gomez-Bombarelli, Gonzalez-Perez, M., Perez-Prior, M. T., Manso, J. A., Calle, E., and Casado, J., “Kinetic study of the neutral and base hydrolysis of diketene”, Journal of Physical Organic Chemistry, vol. 22. pp. 438-442, 2009.
T. Perez-Prior et al., “Solvent effects in the decomposition reaction of some products formed by the reaction of sorbic acid with sodium nitrite: 1,4-dinitro-2-methylpyrrole and ethylnitrolic acid”, Journal of Physical Organic Chemistry, vol. 22. pp. 418-424, 2009.
2008
T. Perez-Prior et al., “Reactivity of Some Products Formed by the Reaction of Sorbic Acid with Sodium Nitrite: Decomposition of 1,4-Dinitro-2-methylpyrrole and Ethylnitrolic Acid”, Journal of Agricultural and Food Chemistry, vol. 56. pp. 11824-11829, 2008.
R. Gomez-Bombarelli, Gonzalez-Perez, M., Perez-Prior, T., Manso, J. A., Calle, E., and Casado, J., “Chemical Reactivity and Biological Activity of Diketene”, Chemical Research in Toxicology, vol. 21. pp. 1964-1969, 2008.
2007
M. C. Larciprete et al., “Optical switching of a photochromic bis-phenylazo compound in PMMA films”, Journal of Materials Science, vol. 42. pp. 7866-7871, 2007.
2006
X. A. Mico, Gomez-Bombarelli, R., Subramanian, L. R., and Ziegler, T., “Ring-opening reactions of benzotriazoles with Wittig reagents”, Tetrahedron Letters, vol. 47. pp. 7845-7848, 2006.
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D. Schwalbe-Koda, Corma, A., Roman-Leshkov, Y., Moliner, M., and Gomez-Bombarelli, R., “Data-Driven Design of Biselective Templates for Intergrowth Zeolites”, The Journal of Physical Chemistry Letters. pp. 10689-10694.