Zobrazeno 1 - 10
of 224
pro vyhledávání: '"McKemmish, Laura"'
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
Publikováno v:
Journal of Chemical Physics, 2023, 159 (6): 06410
Despite the fact that most quantum chemistry basis sets are designed for accurately modelling valence chemistry, these general-purpose basis sets continue to be widely used to model core-dependent properties. Core-specialised basis sets are designed
Externí odkaz:
http://arxiv.org/abs/2409.03994
Autor:
McKemmish, Laura K., Bowesman, Charles A., Kefala, Kyriaki, Perri, Armando N., Syme, Anna-Maree, Yurchenko, Sergei N., Tennyson, Jonathan
The best molecular line lists for astrophysical applications today require both high accuracy of line positions for strong lines as well as high overall completeness. The former is required to enable, for example, molecular detection in high-resoluti
Externí odkaz:
http://arxiv.org/abs/2409.03984
Autor:
Pitman, Samuel J., Evans, Alicia K., Ireland, Robbie T., Lempriere, Felix, McKemmish, Laura K.
Publikováno v:
J.Phys.Chem.A 2023,127,48,10295-10306
Basis sets are a crucial but often largely overlooked choice when setting up quantum chemistry calculations. The choice of basis set can be critical in determining the accuracy and calculation time of your quantum chemistry calculations. Clear recomm
Externí odkaz:
http://arxiv.org/abs/2409.03964
Autor:
Tennyson, Jonathan, Yurchenko, Sergei N., Zhang, Jingxin, Bowesman, Charles A., Brady, Ryan P., Buldyreva, Jeanna, Chubb, Katy L., Gamache, Robert R., Gorman, Maire N., Guest, Elizabeth R., Hill, Christian, Kefala, Kyriaki, Lynas-Gray, A. E., Mellor, Thomas M., McKemmish, Laura K., Mitev, Georgi B., Mizus, Irina I., Owens, Alec, Peng, Zhijian, Perri, Armando N., Pezzella, Marco, Polyansky, Oleg L., Qu, Qianwei, Semenov, Mikhail, Smola, Oleksiy, Solokov, Andrei, Somogyi, Wilfrid, Upadhyay, Apoorva, Wright, Samuel O. M., Zobov, Nikolai F.
The ExoMol database (www.exomol.com) provides molecular data for spectroscopic studies of hot atmospheres. These data are widely used to model atmospheres of exoplanets, cool stars and other astronomical objects, as well as a variety of terrestrial a
Externí odkaz:
http://arxiv.org/abs/2406.06347
Autor:
Perri, Armando N., McKemmish, Laura K.
Publikováno v:
MNRAS 2024
Imidogen (NH) is a reactive molecule whose presence in astrochemical environments is of interest due to its role in the formation of nitrogen-containing molecules and as a potential probe of nitrogen abundance. Spectroscopic NH monitoring is useful f
Externí odkaz:
http://arxiv.org/abs/2405.14065
Zirconium monoxide (ZrO) absorption lines define rare S-type stars and are currently being sought on exoplanets. Successful detection is dependent on an accurate and comprehensive line list, with existing data not ideal for many applications. Specifi
Externí odkaz:
http://arxiv.org/abs/2308.03922
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