| Convolutional networks on graphs for learning molecular fingerprints DK Duvenaud, D Maclaurin, J Aguilera-Iparraguirre, R Gomez-Bombarelli, ... Advances in neural information processing systems, 2224-2232, 2015 | 4439 | 2015 |
| Automatic chemical design using a data-driven continuous representation of molecules R Gómez-Bombarelli, JN Wei, D Duvenaud, JM Hernández-Lobato, ... ACS central science 4 (2), 268-276, 2018 | 3545 | 2018 |
| Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach R Gómez-Bombarelli, J Aguilera-Iparraguirre, TD Hirzel, D Duvenaud, ... Nature materials 15 (10), 1120-1127, 2016 | 1005 | 2016 |
| What is high-throughput virtual screening? A perspective from organic materials discovery EO Pyzer-Knapp, C Suh, R Gómez-Bombarelli, J Aguilera-Iparraguirre, ... Annual Review of Materials Research 45 (1), 195-216, 2015 | 324 | 2015 |
| New pathways for formation of acids and carbonyl products in low-temperature oxidation: The Korcek decomposition of γ-ketohydroperoxides A Jalan, IM Alecu, R Meana-Pańeda, J Aguilera-Iparraguirre, KR Yang, ... Journal of the American Chemical Society 135 (30), 11100-11114, 2013 | 195 | 2013 |
| Accurate Benchmark Calculation of the Reaction Barrier Height for Hydrogen Abstraction by the Hydroperoxyl Radical from Methane. Implications for C n H2 n+ 2 where n= 2→ 4 J Aguilera-Iparraguirre, HJ Curran, W Klopper, JM Simmie The Journal of Physical Chemistry A 112 (30), 7047-7054, 2008 | 150 | 2008 |
| An Alternative Host Material for Long‐Lifespan Blue Organic Light‐Emitting Diodes Using Thermally Activated Delayed Fluorescence SG Ihn, N Lee, SO Jeon, M Sim, H Kang, Y Jung, DH Huh, YM Son, ... Advanced Science 4 (8), 1600502, 2017 | 126 | 2017 |
| Advances in neural information processing systems DK Duvenaud, D Maclaurin, J Iparraguirre, R Bombarell, T Hirzel, ... Convolutional Networks on Graphs for Learning Molecular Fingerprints, 2224-2232, 2015 | 122 | 2015 |
| Detailed chemical kinetic modeling of JP‐10 (exo‐tetrahydrodicyclopentadiene) high‐temperature oxidation: Exploring the role of biradical species in initial … GR Magoon, J Aguilera‐Iparraguirre, WH Green, JJ Lutz, P Piecuch, ... International Journal of Chemical Kinetics 44 (3), 179-193, 2012 | 56 | 2012 |
| Reaction of phenyl radical with propylene as a possible source of indene and other polycyclic aromatic hydrocarbons: An ab initio/RRKM-ME study VV Kislov, AM Mebel, J Aguilera-Iparraguirre, WH Green The Journal of Physical Chemistry A 116 (16), 4176-4191, 2012 | 52 | 2012 |
| Density functional theory study of the formation of naphthalene and phenanthrene from reactions of phenyl with vinyl-and phenylacetylene J Aguilera-Iparraguirre, W Klopper Journal of chemical theory and computation 3 (1), 139-145, 2007 | 48 | 2007 |
| Accurate ab initio computation of thermochemical data for C3Hx (x= 0,…, 4) species J Aguilera-Iparraguirre, AD Boese, W Klopper, B Ruscic Chemical Physics 346 (1-3), 56-68, 2008 | 42 | 2008 |
| Crossed beam reaction of phenyl and D5-phenyl radicals with propene and deuterated counterparts—competing atomic hydrogen and methyl loss pathways RI Kaiser, DSN Parker, M Goswami, F Zhang, VV Kislov, AM Mebel, ... Physical Chemistry Chemical Physics 14 (2), 720-729, 2012 | 27 | 2012 |
| The phenyl+ phenyl reaction as pathway to benzynes: An experimental and theoretical study SH Dürrstein, M Olzmann, J Aguilera-Iparraguirre, R Barthel, W Klopper Chemical Physics Letters 513 (1-3), 20-26, 2011 | 23 | 2011 |
| A kinetic and thermochemical database for organic sulfur and oxygen compounds CA Class, J Aguilera-Iparraguirre, WH Green Physical Chemistry Chemical Physics 17 (20), 13625-13639, 2015 | 19 | 2015 |
| Organic light-emitting diode materials A Aspuru-Guzik, R Gomez-bombarelli, TD Hirzel, J Aguilera-iparraguirre, ... US Patent App. 15/310,234, 2017 | 15 | 2017 |
| Accurate Coupled Cluster Calculations of the Reaction Barrier Heights of Two CH3• + CH4 Reactions W Klopper, RA Bachorz, DP Tew, J Aguilera-Iparraguirre, Y Carissan, ... The Journal of Physical Chemistry A 113 (43), 11679-11684, 2009 | 13 | 2009 |
| Composition of matter for use in organic light-emitting diodes J Aguilera-iparraguirre, R Gomez-bombarelli, TD Hirzel, SH Cheng, ... US Patent 11,069,860, 2021 | 8 | 2021 |
| Turbocharged molecular discovery of OLED emitters: from high-throughput quantum simulation to highly efficient TADF devices R Gómez-Bombarelli, J Aguilera-Iparraguirre, TD Hirzel, DG Ha, ... Organic Light Emitting Materials and Devices XX 9941, 23-30, 2016 | 8 | 2016 |
| Organic light-emitting device HS Chae, J Soonok, K Hosuk, H Miyazaki, IHN Sooghang, H Seongik, ... US Patent 10,651,392, 2020 | 7 | 2020 |
Rafael Gómez-BombarelliAssociate Professor, MIT DMSEVerified email at mit.edu
