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pro vyhledávání: '"Trujillo, Juan C. Zapata"'
Autor:
Inglis, Julie, Batalha, Natasha E., Lewis, Nikole K., Kataria, Tiffany, Knutson, Heather A., Kilpatrick, Brian M., Gagnebin, Anna, Mukherjee, Sagnick, Pettyjohn, Maria M., Crossfield, Ian J. M., Foote, Trevor O., Grant, David, Henry, Gregory W., Lally, Maura, McKemmish, Laura K., Sing, David K., Wakeford, Hannah R., Trujillo, Juan C. Zapata, Zellem, Robert T.
Recent mid-infrared observations with JWST/MIRI have resulted in the first direct detections of absorption features from silicate clouds in the transmission spectra of two transiting exoplanets, WASP-17 b and WASP-107 b. In this paper, we measure the
Externí odkaz:
http://arxiv.org/abs/2409.11395
The identification of molecules in exoplanetary atmospheres is only possible thanks to the availability of high-resolution molecular spectroscopic data. However, due to its intensive and time-consuming generation process, at present, only on order 10
Externí odkaz:
http://arxiv.org/abs/2306.11988
Despite the popularity of scaled harmonic frequency calculations in chemistry, sparse benchmarking is available to guide users on appropriate level of theory and basis set choices (model chemistry). Here, we assess the performance of over 600 model c
Externí odkaz:
http://arxiv.org/abs/2302.04448
Publikováno v:
J Phys Chem A 2022, 126, 25, 4100-4122
High-throughput approaches for producing approximate vibrational spectral data for molecules of astrochemistry interest rely on scaled harmonic frequency calculations. However, level of theory and basis set pair recommendations for these calculations
Externí odkaz:
http://arxiv.org/abs/2302.03824
Autor:
Yurchenko, Sergei N., Tennyson, Jonathan, Syme, Anna-Maree, Adam, Ahmad Y., Clark, Victoria H. J., Cooper, Bridgette, Dobney, C. Pria, Donnelly, Shaun T. E., Gorman, Maire N., Lynas-Gray, Anthony E., Meltzer, Thomas, Owens, Alec, Qu, Qianwei, Semenov, Mikhail, Somogyi, Wilfrid, Upadhyay, Apoorva, Wright, Samuel, Trujillo, Juan C. Zapata
A new silicon monoxide ($^{28}$Si$^{16}$O) line list covering infrared, visible and ultraviolet regions called SiOUVenIR is presented. This line list extends the infrared EBJT ExoMol line list by including vibronic transitions to the $A\,{}^{1}\Pi$ a
Externí odkaz:
http://arxiv.org/abs/2111.04859
Publikováno v:
WIREs Comput Mol Sci. 2021;e1584
Vibrational frequency calculations performed under the harmonic approximation are widespread across chemistry. However, it is well-known that the calculated harmonic frequencies tend to systematically overestimate experimental fundamental frequencies
Externí odkaz:
http://arxiv.org/abs/2110.13276
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