Aguilera-Iparraguirre J - Search Results

1

Accurate coupled cluster calculations of the reaction barrier heights of two CH3* + CH4 reactions.

Klopper W, Bachorz RA, Tew DP, Aguilera-Iparraguirre J, Carissan Y, Hättig C. Klopper W, et al. Among authors: aguilera iparraguirre j. J Phys Chem A. 2009 Oct 29;113(43):11679-84. doi: 10.1021/jp902753s. J Phys Chem A. 2009. PMID: 19634876

2

Accurate benchmark calculation of the reaction barrier height for hydrogen abstraction by the hydroperoxyl radical from methane. Implications for C(n)H(2n+2) where n = 2 --> 4.

Aguilera-Iparraguirre J, Curran HJ, Klopper W, Simmie JM. Aguilera-Iparraguirre J, et al. J Phys Chem A. 2008 Jul 31;112(30):7047-54. doi: 10.1021/jp8012464. Epub 2008 Jul 8. J Phys Chem A. 2008. PMID: 18610940

3

Density Functional Theory Study of the Formation of Naphthalene and Phenanthrene from Reactions of Phenyl with Vinyl- and Phenylacetylene.

Aguilera-Iparraguirre J, Klopper W. Aguilera-Iparraguirre J, et al. J Chem Theory Comput. 2007 Jan;3(1):139-45. doi: 10.1021/ct600255u. J Chem Theory Comput. 2007. PMID: 26627160

4

Reaction of phenyl radical with propylene as a possible source of indene and other polycyclic aromatic hydrocarbons: an ab initio/RRKM-ME study.

Kislov VV, Mebel AM, Aguilera-Iparraguirre J, Green WH. Kislov VV, et al. Among authors: aguilera iparraguirre j. J Phys Chem A. 2012 Apr 26;116(16):4176-91. doi: 10.1021/jp212338g. Epub 2012 Apr 13. J Phys Chem A. 2012. PMID: 22468969

5

Crossed beam reaction of phenyl and D5-phenyl radicals with propene and deuterated counterparts--competing atomic hydrogen and methyl loss pathways.

Kaiser RI, Parker DS, Goswami M, Zhang F, Kislov VV, Mebel AM, Aguilera-Iparraguirre J, Green WH. Kaiser RI, et al. Among authors: aguilera iparraguirre j. Phys Chem Chem Phys. 2012 Jan 14;14(2):720-9. doi: 10.1039/c1cp22758k. Epub 2011 Nov 25. Phys Chem Chem Phys. 2012. PMID: 22116319

6

New pathways for formation of acids and carbonyl products in low-temperature oxidation: the Korcek decomposition of γ-ketohydroperoxides.

Jalan A, Alecu IM, Meana-Pañeda R, Aguilera-Iparraguirre J, Yang KR, Merchant SS, Truhlar DG, Green WH. Jalan A, et al. Among authors: aguilera iparraguirre j. J Am Chem Soc. 2013 Jul 31;135(30):11100-14. doi: 10.1021/ja4034439. Epub 2013 Jul 17. J Am Chem Soc. 2013. PMID: 23862563

7

A kinetic and thermochemical database for organic sulfur and oxygen compounds.

Class CA, Aguilera-Iparraguirre J, Green WH. Class CA, et al. Among authors: aguilera iparraguirre j. Phys Chem Chem Phys. 2015 May 28;17(20):13625-39. doi: 10.1039/c4cp05631k. Phys Chem Chem Phys. 2015. PMID: 25941683

8

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules.

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. Gómez-Bombarelli R, et al. Among authors: aguilera iparraguirre j. ACS Cent Sci. 2018 Feb 28;4(2):268-276. doi: 10.1021/acscentsci.7b00572. Epub 2018 Jan 12. ACS Cent Sci. 2018. PMID: 29532027 Free PMC article.

9

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach.

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, Kim S, Huang W, Hong SI, Baldo M, Adams RP, Aspuru-Guzik A. Gómez-Bombarelli R, et al. Among authors: aguilera iparraguirre j. Nat Mater. 2016 Oct;15(10):1120-7. doi: 10.1038/nmat4717. Epub 2016 Aug 8. Nat Mater. 2016. PMID: 27500805

10

An Alternative Host Material for Long-Lifespan Blue Organic Light-Emitting Diodes Using Thermally Activated Delayed Fluorescence.

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, Kim S, Lee S. Ihn SG, et al. Among authors: aguilera iparraguirre j. Adv Sci (Weinh). 2017 Mar 23;4(8):1600502. doi: 10.1002/advs.201600502. eCollection 2017 Aug. Adv Sci (Weinh). 2017. PMID: 28852613 Free PMC article.

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