545 citations · 1.9k across the 38 of their papers we have counts for
38 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…
The 2024 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres
Jonathan Tennyson, Sergei N. Yurchenko, Jingxin Zhang +27
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…
Full spectroscopic model and trihybrid experimental-perturbative-variational line list for NH
Armando N. Perri, Laura K. McKemmish
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 potentia…
Full Spectroscopic Model and Trihybrid Experimental-Perturbative-Variational Line List for ZrO
Armando N. Perri, Fadia Taher, Laura K. McKemmish
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…
High-throughput Quantum Chemistry: Empowering the Search for Molecular Candidates behind Unknown Spectral Signatures in Exoplanetary Atmospheres
Juan C. Zapata Trujillo, Maria M. Pettyjohn, Laura K. McKemmish
The identification of molecules in exoplanetary atmospheres is only possible thanks to the availability of high-resolution molecular spectroscopic data. However, due to its intensi…
Model Chemistry Recommendations for Scaled Harmonic Frequency Calculations: A Benchmark Study
Juan C. Zapata Trujillo, Laura K. McKemmish
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…
VIBFREQ1295: A New Database for Vibrational Frequency Calculations
Juan C. Zapata Trujillo, Laura K. McKemmish
High-throughput approaches for producing approximate vibrational spectral data for molecules of astrochemistry interest rely on scaled harmonic frequency calculations. However, lev…
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…
Full Spectroscopic Model and Trihybrid Experimental-Perturbative-Variational Line List for CN
Anna-Maree Syme, Laura K. McKemmish
Accurate line lists are important for the description of the spectroscopic nature of small molecules. While a line list for CN (an important molecule for chemistry and astrophysics…
Computational Infrared Spectroscopy of 958 Phosphorus-bearing Molecules
Juan C. Zapata Trujilo, Anna-Maree Syme, Keiran N. Rowell +16
Phosphine is now well established as a biosignature, which has risen to prominence with its recent tentative detection on Venus. To follow up this discovery and related future exop…
Molecular diatomic spectroscopy data
Laura K. McKemmish
Accurate and comprehensive diatomic molecular spectroscopic data have long been vital in a wide variety of applications for measuring and monitoring astrophysical, industrial and o…
An update to the MARVEL dataset and ExoMol line list for 12C2
Laura K. McKemmish, Anna-Maree Syme, Jasmin Borsovszky +4
The spectrum of dicarbon (C2) is important in astrophysics and for spectroscopic studies of plasmas and flames. The C2 spectrum is characterized by many band systems with new ones…
On the Computation of Dipole Moments: A Recommendation on the Choice of the Basis Set and the Level of Theory
Juan Camilo Zapata, Laura K. McKemmish
Together with experimental data, theoretically predicted dipole moments represent a valuable tool for different branches in the chemical and physical sciences. With the diversity o…
Experimental energy levels of 12C14N through MARVEL analysis
Anna-Maree Syme, Laura K. McKemmish
The cyano radical (CN) is a key molecule across many different factions of astronomy and chemistry. Accurate, empirical rovibronic energy levels with uncertainties are determined f…
Computational insight into diatomic molecules as probes to measure the variation of the proton-to-electron mass ratio
Anna-Maree Syme, Laura K. McKemmish
Astrophysical molecular spectroscopy is an important means of searching for new physics through probing the variation of the proton-to-electron mass ratio, . New molecular probe…
Analysis of the TiO isotopologues in stellar optical spectra
Ya. V. Pavlenko, Sergei N. Yurchenko, Laura K. McKemmish +1
This study is based on the use of the new ExoMol TiO rovibronic line lists to identify and model TiO isotopologue features in spectra of M-dwarfs. We aim to investigate problems in…
The 2020 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres
Jonathan Tennyson, Sergei N. Yurchenko, Ahmed F. Al-Refaie +19
The ExoMol database (www.exomol.com) provides molecular data for spectroscopic studies of hot atmospheres. While the data is intended for studies of exoplanets and other astronomic…
Assessing Spectra and Thermal Inversions due to TiO in Hot Jupiter Atmospheres
Anjali A. A. Piette, Nikku Madhusudhan, Laura K. McKemmish +3
Recent detections of thermal inversions in the dayside atmospheres of some hot Jupiters are motivating new avenues to understand the interplay between their temperature structures…
Mixed ramp-Gaussian basis sets for core-dependent properties: STO-RG and STO-R2G for Li-Ne
Claudia S. Cox, Juan Camilo Zapata, Laura K. McKemmish
The traditional Gaussian basis sets used in modern quantum chemistry lack an electron-nuclear cusp, and hence struggle to accurately describe core electron properties. A recently i…
Non-detection of TiO and VO in the atmosphere of WASP-121b using high-resolution spectroscopy
Stephanie R. Merritt, Neale P. Gibson, Stevanus K. Nugroho +9
Thermal inversions have long been predicted to exist in the atmospheres of ultra-hot Jupiters. However, detection of two species thought to be responsible -- TiO and VO -- remain e…