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Rafael Gomez-Bombarelli, Ph.D. - Publications

Affiliations: 
2001-2011 Universidad de Salamanca, Spain 
 2012-2014 Heriot-Watt University, Edinburgh, Scotland, UK 
 2014-2016 Chemistry Harvard University, Cambridge, MA, United States 
 2018- Materials Science and Engineering Massachusetts Institute of Technology, Cambridge, MA, United States 
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40 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Koscher BA, Canty RB, McDonald MA, Greenman KP, McGill CJ, Bilodeau CL, Jin W, Wu H, Vermeire FH, Jin B, Hart T, Kulesza T, Li SC, Jaakkola TS, Barzilay R, et al. Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back. Science (New York, N.Y.). 382: eadi1407. PMID 38127734 DOI: 10.1126/science.adi1407  0.744
2023 Gong S, Yan K, Xie T, Shao-Horn Y, Gomez-Bombarelli R, Ji S, Grossman JC. Examining graph neural networks for crystal structures: Limitations and opportunities for capturing periodicity. Science Advances. 9: eadi3245. PMID 37948518 DOI: 10.1126/sciadv.adi3245  0.405
2023 AlFaraj YS, Mohapatra S, Shieh P, Husted KEL, Ivanoff DG, Lloyd EM, Cooper JC, Dai Y, Singhal AP, Moore JS, Sottos NR, Gomez-Bombarelli R, Johnson JA. A Model Ensemble Approach Enables Data-Driven Property Prediction for Chemically Deconstructable Thermosets in the Low-Data Regime. Acs Central Science. 9: 1810-1819. PMID 37780353 DOI: 10.1021/acscentsci.3c00502  0.455
2023 Stolberg MA, Paren BA, Leon PA, Brown CM, Winter G, Gordiz K, Concellón A, Gómez-Bombarelli R, Shao-Horn Y, Johnson JA. Lamellar Ionenes with Highly Dissociative, Anionic Channels Provide Lower Barriers for Cation Transport. Journal of the American Chemical Society. PMID 37459594 DOI: 10.1021/jacs.3c05053  0.56
2023 Bradford G, Lopez J, Ruza J, Stolberg MA, Osterude R, Johnson JA, Gomez-Bombarelli R, Shao-Horn Y. Chemistry-Informed Machine Learning for Polymer Electrolyte Discovery. Acs Central Science. 9: 206-216. PMID 36844492 DOI: 10.1021/acscentsci.2c01123  0.573
2022 Xie T, France-Lanord A, Wang Y, Lopez J, Stolberg MA, Hill M, Leverick GM, Gomez-Bombarelli R, Johnson JA, Shao-Horn Y, Grossman JC. Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties. Nature Communications. 13: 3415. PMID 35701416 DOI: 10.1038/s41467-022-30994-1  0.559
2022 Greenman KP, Green WH, Gómez-Bombarelli R. Multi-fidelity prediction of molecular optical peaks with deep learning. Chemical Science. 13: 1152-1162. PMID 35211282 DOI: 10.1039/d1sc05677h  0.743
2021 Nguyen HV, Jiang Y, Mohapatra S, Wang W, Barnes JC, Oldenhuis NJ, Chen KK, Axelrod S, Huang Z, Chen Q, Golder MR, Young K, Suvlu D, Shen Y, Willard AP, et al. Bottlebrush polymers with flexible enantiomeric side chains display differential biological properties. Nature Chemistry. PMID 34824461 DOI: 10.1038/s41557-021-00826-8  0.425
2021 Hartweg M, Jiang Y, Yilmaz G, Jarvis CM, Nguyen HV, Primo GA, Monaco A, Beyer VP, Chen KK, Mohapatra S, Axelrod S, Gómez-Bombarelli R, Kiessling LL, Becer CR, Johnson JA. Synthetic Glycomacromolecules of Defined Valency, Absolute Configuration, and Topology Distinguish between Human Lectins. Jacs Au. 1: 1621-1630. PMID 34723265 DOI: 10.1021/jacsau.1c00255  0.393
2020 Qiao B, Mohapatra S, Lopez J, Leverick GM, Tatara R, Shibuya Y, Jiang Y, France-Lanord A, Grossman JC, Gómez-Bombarelli R, Johnson JA, Shao-Horn Y. Quantitative Mapping of Molecular Substituents to Macroscopic Properties Enables Predictive Design of Oligoethylene Glycol-Based Lithium Electrolytes. Acs Central Science. 6: 1115-1128. PMID 32724846 DOI: 10.1021/Acscentsci.0C00475  0.623
2020 Wang W, Yang T, Harris WH, Gómez-Bombarelli R. Active learning and neural network potentials accelerate molecular screening of ether-based solvate ionic liquids. Chemical Communications (Cambridge, England). PMID 32573576 DOI: 10.1039/D0Cc03512B  0.327
2019 Tabor DP, Gómez-Bombarelli R, Tong L, Gordon RG, Aziz MJ, Aspuru-Guzik A. Mapping the frontiers of quinone stability in aqueous media: implications for organic aqueous redox flow batteries Journal of Materials Chemistry A. 7: 12833-12841. DOI: 10.1039/C9Ta03219C  0.722
2018 Gómez-Bombarelli R, Wei JN, Duvenaud D, Hernández-Lobato JM, Sánchez-Lengeling B, Sheberla D, Aguilera-Iparraguirre J, Hirzel TD, Adams RP, Aspuru-Guzik A. Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules. Acs Central Science. 4: 268-276. PMID 29532027 DOI: 10.1021/Acscentsci.7B00572  0.526
2017 Tong L, Chen Q, Wong AA, Gómez-Bombarelli R, Aspuru-Guzik A, Gordon RG, Aziz MJ. 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 : Pccp. PMID 29165500 DOI: 10.1039/C7Cp05881K  0.534
2017 Ihn SG, Lee N, Jeon SO, Sim M, Kang H, Jung Y, Huh DH, Son YM, Lee SY, Numata M, Miyazaki H, Gómez-Bombarelli R, Aguilera-Iparraguirre J, Hirzel T, Aspuru-Guzik A, et al. An Alternative Host Material for Long-Lifespan Blue Organic Light-Emitting Diodes Using Thermally Activated Delayed Fluorescence. Advanced Science (Weinheim, Baden-Wurttemberg, Germany). 4: 1600502. PMID 28852613 DOI: 10.1002/Advs.201600502  0.466
2016 Gómez-Bombarelli R, Aguilera-Iparraguirre J, Hirzel TD, Duvenaud D, Maclaurin D, Blood-Forsythe MA, Chae HS, Einzinger M, Ha DG, Wu T, Markopoulos G, Jeon S, Kang H, Miyazaki H, Numata M, et al. Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach. Nature Materials. PMID 27500805 DOI: 10.1038/Nmat4717  0.521
2016 Gómez-Bombarelli R, Aspuru-Guzik A. Computers design next-generation OLED molecules Spie Newsroom. DOI: 10.1117/2.1201611.006747  0.49
2016 Lin K, Gómez-Bombarelli R, Beh ES, Tong L, Chen Q, Valle A, Aspuru-Guzik A, Aziz MJ, Gordon RG. A redox-flow battery with an alloxazine-based organic electrolyte Nature Energy. 1. DOI: 10.1038/Nenergy.2016.102  0.489
2016 Gerhardt MR, Tong L, Gómez-Bombarelli R, Chen Q, Marshak MP, Galvin CJ, Aspuru-Guzik A, Gordon RG, Aziz MJ. Anthraquinone Derivatives in Aqueous Flow Batteries Advanced Energy Materials. 7: 1601488. DOI: 10.1002/Aenm.201601488  0.759
2015 Pyzer-Knapp EO, Suh C, Gómez-Bombarelli R, Aguilera-Iparraguirre J, Aspuru-Guzik A. What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery Annual Review of Materials Research. 45: 195-216. DOI: 10.1146/Annurev-Matsci-070214-020823  0.72
2014 González-Pérez M, Gómez-Bombarelli R, Pérez-Prior MT, Arenas-Valgañón J, García-Santos MP, Calle E, Casado J. Alkylating potential of styrene oxide: reactions and factors involved in the alkylation process. Chemical Research in Toxicology. 27: 1853-9. PMID 25222830 DOI: 10.1021/Tx5002892  0.633
2013 Gómez-Bombarelli R, Calle E, Casado J. Mechanisms of lactone hydrolysis in neutral and alkaline conditions. The Journal of Organic Chemistry. 78: 6868-79. PMID 23758295 DOI: 10.1021/Jo400258W  0.635
2013 Gómez-Bombarelli R, Calle E, Casado J. Mechanisms of lactone hydrolysis in acidic conditions. The Journal of Organic Chemistry. 78: 6880-9. PMID 23731203 DOI: 10.1021/Jo4002596  0.639
2012 González-Pérez M, Gómez-Bombarelli R, Arenas-Valgañón J, Pérez-Prior MT, García-Santos MP, Calle E, Casado J. Connecting the chemical and biological reactivity of epoxides. Chemical Research in Toxicology. 25: 2755-62. PMID 23171086 DOI: 10.1021/Tx300389Z  0.639
2012 Gómez-Bombarelli R, Calle E, Casado J. DNA damage by genotoxic hydroxyhalofuranones: an in silico approach to MX. Environmental Science & Technology. 46: 13463-70. PMID 23163518 DOI: 10.1021/Es303105S  0.635
2012 Arenas-Valgañón J, Gómez-Bombarelli R, González-Pérez M, González-Jiménez M, Calle E, Casado J. Taurine-nitrite interaction as a precursor of alkylation mechanisms. Food Chemistry. 134: 986-91. PMID 23107717 DOI: 10.1016/J.Foodchem.2012.03.005  0.637
2012 Pérez-Prior MT, Gómez-Bombarelli R, González-Sánchez MI, Valero E. Biocatalytic oxidation of phenolic compounds by bovine methemoglobin in the presence of H2O2: quantitative structure-activity relationships. Journal of Hazardous Materials. 241: 207-15. PMID 23040314 DOI: 10.1016/J.Jhazmat.2012.09.028  0.354
2012 Gómez-Bombarelli R, González-Pérez M, Calle E, Casado J. Potential of the NBP method for the study of alkylation mechanisms: NBP as a DNA-model. Chemical Research in Toxicology. 25: 1176-91. PMID 22480281 DOI: 10.1021/Tx300065V  0.645
2012 Gómez-Bombarelli R, González-Pérez M, Calle E, Casado J. Correction to Potential of the NBP Method for the Study of Alkylation Mechanisms: NBP as a DNA-Model Chemical Research in Toxicology. 25: 1787-1787. DOI: 10.1021/Tx300317D  0.588
2011 Gómez-Bombarelli R, González-Pérez M, Arenas-Valgañón J, Céspedes-Camacho IF, Calle E, Casado J. DNA-damaging disinfection byproducts: alkylation mechanism of mutagenic mucohalic acids. Environmental Science & Technology. 45: 9009-16. PMID 21910489 DOI: 10.1021/Es202251B  0.731
2011 González-Pérez M, Gómez-Bombarelli R, Pérez-Prior MT, Manso JA, Céspedes-Camacho IF, Calle E, Casado J. Reactivity of p-nitrostyrene oxide as an alkylating agent. A kinetic approach to biomimetic conditions. Organic & Biomolecular Chemistry. 9: 7016-22. PMID 21870002 DOI: 10.1039/C1Ob05909B  0.719
2011 Gómez-Bombarelli R, González-Pérez M, Calle E, Casado J. Reactivity of mucohalic acids in water. Water Research. 45: 714-20. PMID 20855100 DOI: 10.1016/J.Watres.2010.08.040  0.641
2010 Gómez-Bombarelli R, Palma BB, Martins C, Kranendonk M, Rodrigues AS, Calle E, Rueff J, Casado J. Alkylating potential of oxetanes. Chemical Research in Toxicology. 23: 1275-81. PMID 20550097 DOI: 10.1021/Tx100153W  0.602
2010 Pérez-Prior MT, Gómez-Bombarelli R, González-Pérez M, Manso JA, García-Santos MP, Calle E, Casado J. Reactivity of the mutagen 1,4-dinitro-2-methylpyrrole as an alkylating agent. The Journal of Organic Chemistry. 75: 1444-9. PMID 20121054 DOI: 10.1021/Jo902329Q  0.639
2009 Gómez-Bombarelli R, González-Pérez M, Pérez-Prior MT, Calle E, Casado J. Computational calculation of equilibrium constants: addition to carbonyl compounds. The Journal of Physical Chemistry. A. 113: 11423-8. PMID 19761202 DOI: 10.1021/Jp907209A  0.635
2009 Pérez-Prior MT, Gómez-Bombarelli R, González-Pérez M, Manso JA, García-Santos MP, Calle E, Casado J. Sorbate-nitrite interactions: acetonitrile oxide as an alkylating agent. Chemical Research in Toxicology. 22: 1320-4. PMID 19580248 DOI: 10.1021/Tx9001226  0.645
2009 Gómez-Bombarelli R, González-Pérez M, Pérez-Prior MT, Calle E, Casado J. Computational study of the acid dissociation of esters and lactones. A case study of diketene. The Journal of Organic Chemistry. 74: 4943-8. PMID 19459649 DOI: 10.1021/Jo900645H  0.593
2009 Pérez-Prior MT, Manso JA, Gómez-Bombarelli R, González-Pérez M, Céspedes IF, García-Santos MP, Calle E, Casado J. 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. 22: 418-424. DOI: 10.1002/Poc.1477  0.642
2008 Pérez-Prior MT, Manso JA, Gómez-Bombarelli R, González-Pérez M, García-Santos MP, Calle E, Caballero MC, Casado J. 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. 56: 11824-9. PMID 19053359 DOI: 10.1021/Jf802822Y  0.635
2008 Gómez-Bombarelli R, González-Pérez M, Pérez-Prior MT, Manso JA, Calle E, Casado J. Chemical reactivity and biological activity of diketene. Chemical Research in Toxicology. 21: 1964-9. PMID 18759502 DOI: 10.1021/Tx800153J  0.629
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