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Published 6 first-author and 3 secondary-author publications in peer-reviewed journals in astronomy and computational quantum chemistry.
Selected anonymous referee comments:
“This is something of a magnum opus paper.”
“Herculean effort of probing ~1500 scaling factors and determining how well they work and analysis of strengths and weakness. With the proliferation of scaling factors in the literature, this is a timely and needed effort.”
“There is no question that this work should be published, and I commend the authors for this valuable service to the community of users of quantum chemistry (as well as to developers)”
2024
2024
Quartz Clouds in the Dayside Atmosphere of the Quintessential Hot Jupiter HD 189733 b
Inglis, Julie; Batalha, Nathasha E.; Lewsi, Nikole K.; Kataria, Tiffany; Knutson, Heather A.; Klipatrick, Brian M.; Gagnebin, Anna; Mukherjee, Sagnick; Pettyjohn, Maria M.; Crossfield, Ian J. M.; Foote, Trevor O.; Grant, David; Henry, George W.; Lally, Maura; McKemmish, Laura K.; Sing, David K.; Wakeford, Hannah R.; Zapata Trujillo, Juan C.; Zellem, Robert T., ApJL, 2024, 973
ExoMol line list for the SiO molecule (I ran high-level ab initio calculations for producing potential energy curves).
2023
2023
Zapata Trujillo, Juan C.; Pettyjohn, Maria M.; and McKemmish, Laura K., MNRAS, 524, 1, 2023, 361-376
Pipeline for large-scale harmonic frequency calculations with applications in the search for molecular species in exoplanet atmospheric spectra.
Model Chemistry Recommendations for Scaled Harmonic Frequency Calculations: A Benchmark Study
Zapata Trujillo, Juan C. and McKemmish, Laura K., J. Phys. Chem. A., 2023, 127, 7, 1715-1735
Benchmark study evaluating the performance of 600+ model chemistries in harmonic frequency calculations.
2022
2022
VIBFREQ1295: A New Database for Vibrational Frequency Calculations
Zapata Trujillo, Juan C. and McKemmish, Laura K., J. Phys. Chem. A., 2022, 126, 25, 4100-4122
New benchmark dataset for vibrational frequency calculations storing 1295 experimental fundamental frequencies and ab initio harmonic frequencies for 141 organic-like molecules.
Meta-analysis of Uniform Scaling Factors for Harmonic Frequency Calculations
Zapata Trujillo, Juan C. and McKemmish, Laura K., WIRES Comput. Mol. Sci., 2022, 12:e1584
Meta-analysis and review of over 1500 scaling factors for harmonic frequency calculations reported in the literature. Preliminary model chemistry recommendations are provided for harmonic frequency calculations based on performance of scaling factors.
ExoMol Line Lits - XLIV. Infrared and ultraviolet line list for silicon monoxide (28Si16O)
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; Zapata Trujillo, Juan C., MNRAS, 2022, 510, 1, 903-919
ExoMol line list for the SiO molecule (I ran high-level ab initio calculations for producing potential energy curves).
2021
2021
Computing Infrared Spectroscopy 958 Phosphorus-bearing Molecules
Zapata Trujillo, Juan C.; Syme, Anna-Maree; Rowell, Keiran N.; Burns, Brendan P.; Clark, Edudekir S.; Gorman, Maire N.; Jacob, Lorrie S. D.; Kapodistrias, Panayoti; Kedziora, David J.; Lempriere, Felix A. R.; Medcraft, Chris; O'Sullivan, Jensen; Robertson, Evan G.; Soares, Georgia G; Steller, Luke; Teece, Browyn L.; Tremblay, Chenoa D.; Sousa-Silva, Clara; McKemmish, Laura K., Front. Astron. Space. Sci., 2021, 8:639068
Follow-up to the tentative detection of phosphine (PH3) on Venus.
2020
2020
Zapata Trujillo, Juan C. and McKemmish, Laura K., J. Phys. Chem. A., 2020, 124, 37, 7538-7548
Benchmark study prodicing model chemistry recommendations for dipole moment calculations. Tis work highlights the importance of using basis sets augmented with diffuse function on both H and non-H atoms.
Mixed Ramp-Gaussian Basis Sets for Core Dependent Properties: STO-RG and STO-R2G for Li-Ne
Cox, Claudia S.; Zapata Trujillo, Juan C.; and McKemmish, Laura K., Aust. J. Chem., 2020, 73, 10, 911-922
New mixed ramp-Gaussian basis sets (STO-RG and STO-R2G) made from a linear combination of ramp and Gaussian primitive functions - which are derived from the single-core-zeta Slater basis sets for the elements Li to Ne
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