Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Jorge Aguilera-Iparraguirre"'
Autor:
Rafael Gómez-Bombarelli, Jennifer N. Wei, David Duvenaud, José Miguel Hernández-Lobato, Benjamín Sánchez-Lengeling, Dennis Sheberla, Jorge Aguilera-Iparraguirre, Timothy D. Hirzel, Ryan P. Adams, Alán Aspuru-Guzik
Publikováno v:
ACS Central Science, Vol 4, Iss 2, Pp 268-276 (2018)
Externí odkaz:
https://doaj.org/article/b50d04155c7540d9bb8184b3e18b7d8a
Autor:
Changwon Suh, Rafael Gómez-Bombarelli, Alán Aspuru-Guzik, Jorge Aguilera-Iparraguirre, Edward O. Pyzer-Knapp
Publikováno v:
Annual Review of Materials Research. 45:195-216
A philosophy for defining what constitutes a virtual high-throughput screen is discussed, and the choices that influence decisions at each stage of the computational funnel are investigated, including an in-depth discussion of the generation of molec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4a8d12efb9a34f5c2511d0c57b41239e
https://doi.org/10.1146/annurev-matsci-070214-020823
https://doi.org/10.1146/annurev-matsci-070214-020823
Publikováno v:
Prof. Green via Erja Kajosalo
Potential energy surfaces and reaction kinetics were calculated for 40 reactions involving sulfur and oxygen. This includes 11 H[subscript 2]O addition, 8 H[subscript 2]S addition, 11 hydrogen abstraction, 7 beta scission, and 3 elementary tautomeriz
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::520430ac02a17768e35ceff9e61d8060
https://doi.org/10.1039/c4cp05631k
https://doi.org/10.1039/c4cp05631k
Autor:
Shamel S. Merchant, William H. Green, Rubén Meana-Pañeda, Amrit Jalan, Ke R. Yang, I. M. Alecu, Donald G. Truhlar, Jorge Aguilera-Iparraguirre
Publikováno v:
Journal of the American Chemical Society. 135:11100-11114
We present new reaction pathways relevant to low-temperature oxidation in gaseous and condensed phases. The new pathways originate from γ-ketohydroperoxides (KHP), which are well-known products in low-temperature oxidation and are assumed to react o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::feb0be15a2f227bc6d7dc727ee8c5726
https://doi.org/10.1021/ja4034439
https://doi.org/10.1021/ja4034439
Autor:
Rafael Gómez-Bombarelli, Timothy D. Hirzel, Alán Aspuru-Guzik, Tony C. Wu, Marc A. Baldo, Markus Einzinger, Jorge Aguilera-Iparraguirre, Dong-Gwang Ha
Publikováno v:
SPIE Proceedings.
Discovering new OLED emitters requires many experiments to synthesize candidates and test performance in devices. Large scale computer simulation can greatly speed this search process but the problem remains challenging enough that brute force applic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a4caaff50742f5f277d377e544af9463
https://doi.org/10.1117/12.2236966
https://doi.org/10.1117/12.2236966
Autor:
Timothy D. Hirzel, David Duvenaud, Alán Aspuru-Guzik, Dennis Sheberla, Benjamin Sanchez-Lengeling, Jennifer N. Wei, Ryan P. Adams, Jorge Aguilera-Iparraguirre, José Miguel Hernández-Lobato, Rafael Gómez-Bombarelli
Publikováno v:
ACS Central Science
ACS Central Science, Vol 4, Iss 2, Pp 268-276 (2018)
ACS Central Science, Vol 4, Iss 2, Pp 268-276 (2018)
We report a method to convert discrete representations of molecules to and from a multidimensional continuous representation. This model allows us to generate new molecules for efficient exploration and optimization through open-ended spaces of chemi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1f30bb425444b0f4d00dd26b42c26bfc
Autor:
Gregory R. Magoon, Oluwayemisi O. Oluwole, Jorge Aguilera-Iparraguirre, Hsi-Wu Wong, Piotr Piecuch, Jesse J. Lutz, William H. Green
Publikováno v:
International Journal of Chemical Kinetics. 44:179-193
The initial pathways of JP-10 (exo-tetrahydrodicyclopentadiene) decomposition are expected to have a significant effect on combustion and pyrolysis behavior of the fuel, affecting, for example, product distribution and ignition delay. Modeling of JP-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::586813197139ba9d585dffe467e238fb
https://doi.org/10.1002/kin.20702
https://doi.org/10.1002/kin.20702
Autor:
Robert Barthel, Steffen H. Dürrstein, Wim Klopper, Matthias Olzmann, Jorge Aguilera-Iparraguirre
Publikováno v:
Chemical Physics Letters. 513:20-26
The phenyl + phenyl reaction was studied in the temperature range 1230–1530 K at pressures around 1 bar in a shock tube with time-resolved mass-spectrometric detection. We found evidence for the displacement reaction C 6 H 5 + C 6 H 5 → C 6 H 6 +
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4cfe2444e7484c3aaedea14a2ebf99c4
https://doi.org/10.1016/j.cplett.2011.07.050
https://doi.org/10.1016/j.cplett.2011.07.050
Autor:
Christof Hättig, Yannick Carissan, Wim Klopper, David P. Tew, Rafał A. Bachorz, Jorge Aguilera-Iparraguirre
Publikováno v:
Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2009, 113 (43), pp.11679-11684. ⟨10.1021/jp902753s⟩
Journal of Physical Chemistry A, American Chemical Society, 2009, 113 (43), pp.11679-11684. ⟨10.1021/jp902753s⟩
We have computed barrier heights of 71.8 +/- 2.0 and 216.4 +/- 2.0 kJ mol(-1) for the reactions CH4 + CH3* --CH3* + CH4 and CH4 + CH3* --H* + C2H6, respectively, using explicitly correlated coupled cluster theory with singles and doubles combined wit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7dbef0b9f8a401edca4d474bbed12dc1
https://doi.org/10.1021/jp902753s
https://doi.org/10.1021/jp902753s
Publikováno v:
The Journal of Physical Chemistry A. 112:7047-7054
The CH4 + HO2(*) reaction is studied by using explicitly correlated coupled-cluster theory with singles and doubles (CCSD-R12) in a large 19s14p8d6f4g3h basis (9s6p4d3f for H) to approach the basis-set limit at the coupled-cluster singles-doubles lev
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3521db40dd40f4ef31d6158a3b4945bb
https://doi.org/10.1021/jp8012464
https://doi.org/10.1021/jp8012464