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High-throughput quantum chemistry: empowering the search for molecular candidates behind unknown spectral signatures in exoplanetary atmospheres.

• Authors : Zapata Trujillo, Juan C; Pettyjohn, Maria M; McKemmish, Laura K

Subjects: QUANTUM chemistry; PLANETARY atmospheres; CHEMICAL models

• Source: Monthly Notices of the Royal Astronomical Society; Sep2023, Vol. 524 Issue 1, p361-376, 16p

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Model Chemistry Recommendations for Scaled Harmonic Frequency Calculations: A Benchmark Study

• Authors : Zapata Trujillo, Juan C.; McKemmish, Laura K.

• Source: The Journal of Physical Chemistry - Part A; February 2023, Vol. 127 Issue: 7 p1715-1735, 21p

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Agricola

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Fault detection and diagnosis for industrial processes based on clustering and autoencoders: a case of gas turbines.

• Authors : Barrera, Jose M.; Reina, Alejandro; Mate, Alejandro

• Source: International Journal of Machine Learning & Cybernetics; Oct2022, Vol. 13 Issue 10, p3113-3129, 17p

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VIBFREQ1295: A New Database for Vibrational Frequency Calculations.

• Authors : Zapata Trujillo, Juan C.; McKemmish, Laura K.

• Source: Journal of Physical Chemistry A; 6/30/2022, Vol. 126 Issue 5, p4100-4122, 23p

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Meta‐analysis of uniform scaling factors for harmonic frequency calculations.

• Authors : Zapata Trujillo, Juan C.; McKemmish, Laura K.

• Source: WIREs: Computational Molecular Science; May/Jun2022, Vol. 12 Issue 3, p1-19, 19p

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Machine learning model from a Spanish cohort for prediction of SARS-COV-2 mortality risk and critical patients.

• Authors : Reina Reina, Alejandro; Barrera, José M.; Valdivieso, Bernardo

Subjects: MACHINE learning; SARS-CoV-2; COVID-19

• Source: Scientific Reports; 4/6/2022, Vol. 12 Issue 1, p1-12, 12p

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ExoMol line lists – XLIV. Infrared and ultraviolet line list for silicon monoxide (28Si16O).

• Authors : Yurchenko, Sergei N; Tennyson, Jonathan; Syme, Anna-Maree

Subjects: DIPOLE moments; SPIN-orbit interactions; ANGULAR momentum (Mechanics)

• Source: Monthly Notices of the Royal Astronomical Society; Feb2022, Vol. 510 Issue 1, p903-919, 17p

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Modelling local patterns of child mortality risk: a Bayesian Spatio-temporal analysis.

• Authors : Lome-Hurtado, Alejandro; Lartigue-Mendoza, Jacques; Trujillo, Juan C.

Subjects: CHILDREN'S health; CHILD mortality statistics; BAYESIAN analysisMEXICO

• Source: BMC Public Health; 1/6/2021, Vol. 21 Issue 1, p1-12, 12p, 4 Color Photographs, 1 Chart, 1 Graph

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The Effect of Weather on Crime in a Torrid Urban Zone.

• Authors : Trujillo, Juan C.; Howley, Peter

Subjects: ZONING; CRIME; WEATHERBARRANQUILLA (Colombia)

• Source: Environment & Behavior; Jan2021, Vol. 53 Issue 1, p69-90, 22p

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