Jorge Aguilera‐Iparraguirre

Physics and Astronomy · Physical Sciences

14h-index5.0kcitations17works0.02yr avg
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Research Topics

Advanced Chemical Physics Studies(9), Organic Light-Emitting Diodes Research(4), Machine Learning in Materials Science(4), Organic Electronics and Photovoltaics(3), Atmospheric chemistry and aerosols(3)

Publications17 total

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules.
Apollo (University of Cambridge)·2018· 2.0k citedOpen Access
An Alternative Host Material for Long‐Lifespan Blue Organic Light‐Emitting Diodes Using Thermally Activated Delayed Fluorescence
Advanced Science·2017· 139 citedOpen Access
Turbocharged molecular discovery of OLED emitters: from high-throughput quantum simulation to highly efficient TADF devices
Proceedings of SPIE, the International Society for Optical Engineering/Proceedings of SPIE·2016· 5 cited
Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach
Nature Materials·2016· 1.1k cited
Convolutional Networks on Graphs for Learning Molecular Fingerprints
arXiv (Cornell University)·2015· 905 citedOpen Access
34.4: <i>Invited Paper</i> : Combinatorial Design of OLED‐Emitting Materials
SID Symposium Digest of Technical Papers·2015· 4 cited
What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery
Annual Review of Materials Research·2015· 313 citedOpen Access
A kinetic and thermochemical database for organic sulfur and oxygen compounds
Physical Chemistry Chemical Physics·2015· 21 cited
New Pathways for Formation of Acids and Carbonyl Products in Low-Temperature Oxidation: The Korcek Decomposition of γ-Ketohydroperoxides
Journal of the American Chemical Society·2013· 184 citedOpen Access
Reaction of Phenyl Radical with Propylene as a Possible Source of Indene and Other Polycyclic Aromatic Hydrocarbons: An Ab Initio/RRKM-ME Study
The Journal of Physical Chemistry A·2012· 41 cited
Detailed chemical kinetic modeling of JP‐10 (<i>exo</i>‐tetrahydrodicyclopentadiene) high‐temperature oxidation: Exploring the role of biradical species in initial decomposition steps
International Journal of Chemical Kinetics·2012· 47 citedOpen Access
Crossed beam reaction of phenyl and D5-phenyl radicals with propene and deuterated counterparts—competing atomic hydrogen and methyl loss pathways
Physical Chemistry Chemical Physics·2011· 26 cited
The phenyl + phenyl reaction as pathway to benzynes: An experimental and theoretical study
Chemical Physics Letters·2011· 20 cited
Accurate Coupled Cluster Calculations of the Reaction Barrier Heights of Two CH<sub>3</sub><sup>•</sup> + CH<sub>4</sub> Reactions
The Journal of Physical Chemistry A·2009· 12 cited
Accurate Benchmark Calculation of the Reaction Barrier Height for Hydrogen Abstraction by the Hydroperoxyl Radical from Methane. Implications for C<sub><i>n</i></sub>H<sub>2<i>n</i>+2</sub> where <i>n</i> = 2 → 4
The Journal of Physical Chemistry A·2008· 120 cited
Accurate ab initio computation of thermochemical data for C3Hx species
Chemical Physics·2008· 37 cited
Density Functional Theory Study of the Formation of Naphthalene and Phenanthrene from Reactions of Phenyl with Vinyl- and Phenylacetylene
Journal of Chemical Theory and Computation·2006· 32 cited

Frequent Co-authors

Rafael Gómez‐Bombarelli(7), Alán Aspuru‐Guzik(7), Timothy Hirzel(5), William H. Green(5), Wim Klopper(5), Ryan P. Adams(4), David Duvenaud(3), Marc A. Baldo(3), Dougal Maclaurin(2), Markus Einzinger(2), Tony Wu(2), Hosuk Kang(2), Hiroshi Miyazaki(2), Masaki Numata(2), V. V. Kislov(2), Alexander M. Mebel(2), Jennifer N. Wei(1), José Miguel Hernández-Lobato(1), Benjamín Sánchez-Lengeling(1), Dennis Sheberla(1)