By Dr Laura McKemmish

Journal articles

Bowesman CA; Qu Q; McKemmish LK; Yurchenko SN; Tennyson J, 2024, 'ExoMol line lists - LV: hyperfine-resolved molecular line list for vanadium monoxide (⁵¹V¹⁶O)', Monthly Notices of the Royal Astronomical Society, 529, pp. 1321 - 1332, http://dx.doi.org/10.1093/mnras/stae542

Pitman SJ; Evans AK; Ireland RT; Lempriere F; McKemmish LK, 2023, 'Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why Unpolarized Basis Sets and the Polarized 6-311G Family Should Be Avoided', Journal of Physical Chemistry A, 127, pp. 10295 - 10306, http://dx.doi.org/10.1021/acs.jpca.3c05573

Perri AN; Taher F; McKemmish LK, 2023, 'Full spectroscopic model and trihybrid experimental-perturbative-variational line list for ZrO', Monthly Notices of the Royal Astronomical Society, 524, pp. 4631 - 4641, http://dx.doi.org/10.1093/mnras/stad2103

Zapata Trujillo JC; Pettyjohn MM; Mckemmish LK, 2023, 'High-throughput quantum chemistry: empowering the search for molecular candidates behind unknown spectral signatures in exoplanetary atmospheres', Monthly Notices of the Royal Astronomical Society, 524, pp. 361 - 376, http://dx.doi.org/10.1093/mnras/stad1717

Ireland RT; McKemmish LK, 2023, 'On the specialization of Gaussian basis sets for core-dependent properties', Journal of Chemical Physics, 159, http://dx.doi.org/10.1063/5.0159119

Cox CS; Slavich E; Macreadie LK; McKemmish LK; Lessio M, 2023, 'Understanding the Role of Synthetic Parameters in the Defect Engineering of UiO-66: A Review and Meta-analysis', Chemistry of Materials, 35, pp. 3057 - 3072, http://dx.doi.org/10.1021/acs.chemmater.3c00215

Zapata Trujillo JC; McKemmish LK, 2023, 'Model Chemistry Recommendations for Scaled Harmonic Frequency Calculations: A Benchmark Study', Journal of Physical Chemistry A, 127, pp. 1715 - 1735, http://dx.doi.org/10.1021/acs.jpca.2c06908

Liu X; McKemmish L; Pérez-Ríos J, 2022, 'The performance of CCSD(T) for the calculation of dipole moments in diatomics', Physical Chemistry Chemical Physics, 25, pp. 4093 - 4104, http://dx.doi.org/10.1039/d2cp05060a

Zapata Trujillo JC; McKemmish LK, 2022, 'VIBFREQ1295: A New Database for Vibrational Frequency Calculations', Journal of Physical Chemistry A, 126, pp. 4100 - 4122, http://dx.doi.org/10.1021/acs.jpca.2c01438

Zapata Trujillo JC; McKemmish LK, 2022, 'Meta-analysis of uniform scaling factors for harmonic frequency calculations', Wiley Interdisciplinary Reviews: Computational Molecular Science, 12, http://dx.doi.org/10.1002/wcms.1584

Borsovszky J; Nauta K; Jiang J; Hansen CS; McKemmish LK; Field RW; Stanton JF; Kable SH; Schmidt TW, 2021, 'Photodissociation of dicarbon: How nature breaks an unusual multiple bond', Proceedings of the National Academy of Sciences of the United States of America, 118, http://dx.doi.org/10.1073/pnas.2113315118

McKemmish LK, 2021, 'Molecular diatomic spectroscopy data', Wiley Interdisciplinary Reviews: Computational Molecular Science, 11, http://dx.doi.org/10.1002/wcms.1520

Syme AM; Mckemmish LK, 2021, 'Full spectroscopic model and trihybrid experimental-perturbative-variational line list for CN', Monthly Notices of the Royal Astronomical Society, 505, pp. 4383 - 4395, http://dx.doi.org/10.1093/mnras/stab1551

Liu X; McKemmish L; Pérez-Ríos J, 2021, 'Is CCSD(T) a proper standard for dipole moment calculations? An analysis considering diverse diatomic species', , http://arxiv.org/abs/2107.09570v1

Zapata Trujillo JC; Syme AM; Rowell KN; Burns BP; Clark ES; Gorman MN; Jacob LSD; Kapodistrias P; Kedziora DJ; Lempriere FAR; Medcraft C; O'Sullivan J; Robertson EG; Soares GG; Steller L; Teece BL; Tremblay CD; Sousa-Silva C; McKemmish LK, 2021, 'Computational Infrared Spectroscopy of 958 Phosphorus-Bearing Molecules', Frontiers in Astronomy and Space Sciences, 8, http://dx.doi.org/10.3389/fspas.2021.639068

Cox CS; McKemmish LK, 2021, 'Introducing Pseudoramps and Mixed Ramp-Gaussian Jensen Basis Sets for Better Nuclear Densities', Australian Journal of Chemistry, 75, pp. 126 - 134, http://dx.doi.org/10.1071/CH21092

Syme AM; McKemmish LK, 2020, 'Experimental energy levels of ¹²C¹⁴N through MARVEL analysis', Monthly Notices of the Royal Astronomical Society, 499, pp. 25 - 39, http://dx.doi.org/10.1093/mnras/staa2791

Tennyson J; Yurchenko SN; Al-Refaie AF; Clark VHJ; Chubb KL; Conway EK; Dewan A; Gorman MN; Hill C; Lynas-Gray AE; Mellor T; McKemmish LK; Owens A; Polyansky OL; Semenov M; Somogyi W; Tinetti G; Upadhyay A; Waldmann I; Wang Y; Wright S; Yurchenko OP, 2020, 'The 2020 release of the ExoMol database: Molecular line lists for exoplanet and other hot atmospheres', Journal of Quantitative Spectroscopy and Radiative Transfer, 255, http://dx.doi.org/10.1016/j.jqsrt.2020.107228

Pavlenko YV; Yurchenko SN; McKemmish LK; Tennyson J, 2020, 'Analysis of the TiO isotopologues in stellar optical spectra', Astronomy and Astrophysics, 642, http://dx.doi.org/10.1051/0004-6361/202037863

Cox CS; Zapata JC; McKemmish LK, 2020, 'Mixed ramp-gaussian basis sets for core-dependent properties: STO-RG and STO-R2G for Li-Ne', Australian Journal of Chemistry, 73, pp. 911 - 922, http://dx.doi.org/10.1071/CH19466

Zapata JC; McKemmish LK, 2020, 'Computation of Dipole Moments: A Recommendation on the Choice of the Basis Set and the Level of Theory', Journal of Physical Chemistry A, 124, pp. 7538 - 7548, http://dx.doi.org/10.1021/acs.jpca.0c06736

McKemmish LK; Syme AM; Borsovszky J; Yurchenko SN; Tennyson J; Furtenbacher T; Csaszar AG, 2020, 'An update to the MARVEL data set and ExoMol line list for ¹²C2', Monthly Notices of the Royal Astronomical Society, 497, pp. 1081 - 1097, http://dx.doi.org/10.1093/mnras/staa1954

Syme A-M; McKemmish LK, 2020, 'Computational Insight into Diatomic Molecules as Probes to Measure the Variation of the Proton-to-electron Mass Ratio', Research Notes of the AAS, 4, pp. 139 - 139, http://dx.doi.org/10.3847/2515-5172/abae03

Syme AM; Mousley A; Cunningham M; McKemmish LK; Syme A-M, 2020, 'Diatomic Rovibronic Transitions as Potential Probes for Proton-to-Electron Mass Ratio across Cosmological Time', Australian Journal of Chemistry, 73, pp. 743 - 756, http://dx.doi.org/10.1071/ch19448

Merritt SR; Gibson NP; Nugroho SK; De Mooij EJW; Hooton MJ; Matthews SM; McKemmish LK; Mikal-Evans T; Nikolov N; Sing DK; Spake JJ; Watson CA, 2020, 'Non-detection of TiO and VO in the atmosphere of WASP-121b using high-resolution spectroscopy', Astronomy and Astrophysics, 636, http://dx.doi.org/10.1051/0004-6361/201937409

Piette AAA; Madhusudhan N; McKemmish LK; Gandhi S; Masseron T; Welbanks L, 2020, 'Assessing spectra and thermal inversions due to TiO in hot Jupiter atmospheres', Monthly Notices of the Royal Astronomical Society, 496, pp. 3870 - 3886, http://dx.doi.org/10.1093/MNRAS/STAA1592

Rivlin T; McKemmish LK; Spinlove KE; Tennyson J, 2019, 'Low temperature scattering with the R-matrix method: argon-argon scattering', Molecular Physics, 117, pp. 3158 - 3170, http://dx.doi.org/10.1080/00268976.2019.1615143

McKemmish LK; Tennyson J, 2019, 'General mathematical formulation of scattering processes in atom-diatomic collisions in the RmatReact methodology', Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 377, pp. 20180409, http://dx.doi.org/10.1098/rsta.2018.0409

Mizus II; Polyansky OL; McKemmish LK; Tennyson J; Alijah A; Zobov NF, 2019, 'A global potential energy surface for H3⁺', Molecular Physics, 117, pp. 1663 - 1672, http://dx.doi.org/10.1080/00268976.2018.1554195

McKemmish LK; Masseron T; Hoeijmakers HJ; Pérez-Mesa V; Grimm SL; Yurchenko SN; Tennyson J, 2019, 'ExoMol molecular line lists − XXXIII. The spectrum of Titanium Oxide', Monthly Notices of the Royal Astronomical Society, 488, pp. 2836 - 2854, http://dx.doi.org/10.1093/mnras/stz1818

Rivlin T; McKemmish LK; Tennyson J, 2019, 'Low-Temperature Scattering with the R-Matrix Method: The Morse Potential', Springer Proceedings in Physics, 230, pp. 257 - 273, http://dx.doi.org/10.1007/978-981-13-9969-5_25

McKemmish LK; Borsovszky J; Goodhew KL; Sheppard S; Bennett AFV; Martin ADJ; Singh A; Sturgeon CAJ; Furtenbacher T; Császár AG; Tennyson J, 2018, 'Marvel Analysis of the Measured High-resolution Rovibronic Spectra of ⁹⁰Zr¹⁶O', Astrophysical Journal, 867, pp. 33, http://dx.doi.org/10.3847/1538-4357/aadd19

Yurchenko SY; Bond W; Gorman MN; Lodi L; McKemmish LK; Nunn W; Shah R; Tennyson J, 2018, 'ExoMol molecular line lists - XXVI: spectra of SH and NS', Monthly Notices of the Royal Astronomical Society, 478, pp. 270 - 282, http://dx.doi.org/10.1093/mnras/sty939

Tsiaras A; Waldmann IP; Zingales T; Rocchetto M; Morello G; Damiano M; Karpouzas K; Tinetti G; McKemmish LK; Tennyson J; Yurchenko SN, 2018, 'A Population Study of Gaseous Exoplanets', Astronomical Journal, 155, pp. 156, http://dx.doi.org/10.3847/1538-3881/aaaf75

Karton A; McKemmish LK, 2018, 'Can Popular DFT Approximations and Truncated Coupled Cluster Theory Describe the Potential Energy Surface of the Beryllium Dimer?', Australian Journal of Chemistry, 71, pp. 804 - 810, http://dx.doi.org/10.1071/CH18269

Coates RL; Kuhai A; Turlej LZJ; Rivlin T; McKemmish LK, 2018, 'Phys FilmMakers: Teaching science students how to make YouTube-style videos', European Journal of Physics, 39, pp. 015706, http://dx.doi.org/10.1088/1361-6404/aa93bc

McKemmish L; Coates RL; Botelho FS; Robertson HL; Leong GW, 2017, 'Training more Socially-Conscious Physicists using Undergraduate Discussion Groups based around YouTube videos', Journal of Education Innovation, Partnership and Change, 3, http://dx.doi.org/10.21100/jeipc.v3i2.547

Sousa-Silva C; McKemmish LK; Chubb KL; Gorman MN; Baker JS; Barton EJ; Rivlin T; Tennyson J, 2017, 'Original Research By Young Twinkle Students (ORBYTS): when can students start performing original research?', Physics Education, 53, pp. 015020 - 015020, http://dx.doi.org/10.1088/1361-6552/aa8f2a

McKemmish LK; Chubb KL; Rivlin T; Baker JS; Gorman MN; Heward A; Dunn W; Tessenyi M, 2017, 'Bringing pupils into the ORBYTS of research', Astronomy and Geophysics, 58, pp. 5.11, http://dx.doi.org/10.1093/astrogeo/atx169

McKemmish LK; Masseron T; Sheppard S; Sandeman E; Schofield Z; Furtenbacher T; Császár AG; Tennyson J; Sousa-Silva C, 2017, 'MARVEL Analysis of the Measured High-resolution Rovibronic Spectra of ⁴⁸Ti¹⁶O', Astrophysical Journal, Supplement Series, 228, pp. 15, http://dx.doi.org/10.3847/1538-4365/228/2/15

McKemmish LK; Yurchenko SN; Tennyson J, 2016, 'Ab initio calculations to support accurate modelling of the rovibronic spectroscopy calculations of vanadium monoxide (VO)', Molecular Physics, 114, pp. 3232 - 3248, http://dx.doi.org/10.1080/00268976.2016.1225994

McKemmish LK; Yurchenko SN; Tennyson J, 2016, 'ExoMol line lists - XVIII. The high-temperature spectrum of VO', Monthly Notices of the Royal Astronomical Society, 463, pp. 771 - 793, http://dx.doi.org/10.1093/mnras/stw1969

Tennyson J; Yurchenko SN; Al-Refaie AF; Barton EJ; Chubb KL; Coles PA; Diamantopoulou S; Gorman MN; Hill C; Lam AZ; Lodi L; McKemmish LK; Na Y; Owens A; Polyansky OL; Rivlin T; Sousa-Silva C; Underwood DS; Yachmenev A; Zak E, 2016, 'The ExoMol database: Molecular line lists for exoplanet and other hot atmospheres', Journal of Molecular Spectroscopy, 327, pp. 73 - 94, http://dx.doi.org/10.1016/j.jms.2016.05.002

Tennyson J; Lodi L; McKemmish LK; Yurchenko SN, 2016, 'The ab initio calculation of spectra of open shell diatomic molecules', Journal of Physics B: Atomic, Molecular and Optical Physics, 49, pp. 102001, http://dx.doi.org/10.1088/0953-4075/49/10/102001

Althorpe SC; Beniwal V; Bolhuis PG; Brandão J; Clary DC; Ellis J; Fang W; Glowacki DR; Hele TJH; Jónsson H; Kästner J; Makri N; Manolopoulos DE; McKemmish LK; Menzl G; Miller TF; Miller WH; Pollak E; Rampino S; Richardson JO; Richter M; Roy Chowdhury P; Shalashilin D; Tennyson J; Welsch R, 2016, 'Fundamentals: General discussion', Faraday Discussions, 195, pp. 139 - 169, http://dx.doi.org/10.1039/c6fd90077a

Tennyson J; McKemmish LK; Rivlin T, 2016, 'Low-temperature chemistry using the R-matrix method', Faraday Discussions, 195, pp. 31 - 48, http://dx.doi.org/10.1039/c6fd00110f

Althorpe SC; Ananth N; Angulo G; Astumian RD; Beniwal V; Blumberger J; Bolhuis PG; Ensing B; Glowacki DR; Habershon S; Hammes-Schiffer S; Hele TJH; Makri N; Manolopoulos DE; McKemmish LK; Miller TF; Miller WH; Mulholland AJ; Nekipelova T; Pollak E; Richardson JO; Richter M; Roy Chowdhury P; Shalashilin D; Szabla R, 2016, 'Non-adiabatic reactions: General discussion', Faraday Discussions, 195, pp. 311 - 344, http://dx.doi.org/10.1039/c6fd90078j

McKemmish LK; Gilbert ATB, 2015, 'Accurate Electron Densities at Nuclei Using Small Ramp-Gaussian Basis Sets', Journal of Chemical Theory and Computation, 11, pp. 3679 - 3683, http://dx.doi.org/10.1021/acs.jctc.5b00528

Reimers JR; McKemmish LK; McKenzie RH; Hush NS, 2015, 'A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity', Physical Chemistry Chemical Physics, 17, pp. 24598 - 24617, http://dx.doi.org/10.1039/c5cp02236c

McKemmish LK; McKenzie RH; Hush NS; Reimers JR, 2015, 'Electron-vibration entanglement in the Born-Oppenheimer description of chemical reactions and spectroscopy', Physical Chemistry Chemical Physics, 17, pp. 24666 - 24682, http://dx.doi.org/10.1039/c5cp02239h

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