Jorge Aguilera-Iparraguirre
Jorge Aguilera-Iparraguirre
Recursion Pharmaceuticals
Verified email at recursionpharma.com
TitleCited byYear
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
8542015
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
4692018
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, 2016
2662016
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, 195-216, 2015
1052015
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
912008
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-Pañeda, J Aguilera-Iparraguirre, KR Yang, ...
Journal of the American Chemical Society 135 (30), 11100-11114, 2013
862013
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
392008
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
362012
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
302012
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
302007
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
272017
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
232012
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
192011
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
122009
Advances in Neural Information Processing Systems 28
DK Duvenaud, D Maclaurin, J Iparraguirre, R Bombarell, T Hirzel, ...
Cortes C., Lawrence ND, Lee DD, Sugiyama M., Garnett R., Eds, 2224-2232, 2015
112015
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
92015
Organic light-emitting device
HS Chae, J Soonok, K Hosuk, H Miyazaki, IHN Sooghang, H Seongik, ...
US Patent App. 15/225,117, 2017
32017
Calculation of Reaction Rates for Hydrogen Abstraction by the Hydroperoxyl Radical from C1 through C4 Hydrocarbons
J Aguilera-Iparraguirre, HJ Curran, W Klopper, JM Simmie
Proc. Euro. Comb. Meet, 0
3
Organic light-emitting diode materials
A Aspuru-Guzik, R Gomez-bombarelli, TD Hirzel, J Aguilera-iparraguirre, ...
US Patent App. 15/310,234, 2017
12017
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, 99410A, 2016
12016
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