231 citations · 653 across the 19 of their papers we have counts for
27 papers
Quartz Clouds in the Dayside Atmosphere of the Quintessential Hot Jupiter HD 189733 b
Julie Inglis, Natasha E. Batalha, Nikole K. Lewis +16
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 transiti…
On the Specialisation of Gaussian Basis Sets for Core-Dependent Properties
Robbie T. Ireland, Laura K. McKemmish
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 mode…
A hybrid approach to generating diatomic line lists for high resolution studies of exoplanets and other hot astronomical objects: Updates to ExoMol MgO, TiO and VO line lists
Laura K. McKemmish, Charles A. Bowesman, Kyriaki Kefala +4
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…
Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why unpolarised basis sets and the polarised 6-311G family should be avoided
Samuel J. Pitman, Alicia K. Evans, Robbie T. Ireland +2
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…
Meta-analysis of Uniform Scaling Factors for Harmonic Frequency Calculations
Juan C. Zapata Trujillo, Laura K. McKemmish
Vibrational frequency calculations performed under the harmonic approximation are widespread across chemistry. However, it is well-known that the calculated harmonic frequencies te…
Is CCSD(T) a proper standard for dipole moment calculations? An analysis considering diverse diatomic species
Xiangyue Liu, Laura McKemmish, Jesús Pérez-Ríos
Coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] has been extensively employed as the reference method in benchmarking different quantum chemistry…