By Dr Laura McKemmish

Journal articles

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

Reimers JR; McKemmish LK; McKenzie RH; Hush NS, 2015, 'Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: The general importance of all three Born-Oppenheimer breakdown corrections', Physical Chemistry Chemical Physics, 17, pp. 24641 - 24665, http://dx.doi.org/10.1039/c5cp02238j

Reimers JR; McKemmish LK; McKenzie RH; Hush NS, 2015, 'Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: The critical role of Rydberg orbitals exposed using a diabatic state model', Physical Chemistry Chemical Physics, 17, pp. 24618 - 24640, http://dx.doi.org/10.1039/c5cp02237a

McKemmish LK, 2015, 'Efficient calculation of integrals in mixed ramp-Gaussian basis sets', Journal of Chemical Physics, 142, http://dx.doi.org/10.1063/1.4916314

McKemmish LK; Gilbert ATB; Gill PMW, 2014, 'Mixed ramp-Gaussian basis sets', Journal of Chemical Theory and Computation, 10, pp. 4369 - 4376, http://dx.doi.org/10.1021/ct500615m

Reimers JR; McKemmish LK; McKenzie RH; Mark AE; Hush NS, 2014, 'The revised Penrose-Hameroff orchestrated objective-reduction proposal for human consciousness is not scientifically justified: Comment on "Consciousness in the universe: A review of the 'Orch OR' theory" by Hameroff and Penrose', Physics of Life Reviews, 11, pp. 101 - 103, http://dx.doi.org/10.1016/j.plrev.2013.11.003

McKemmish LK; Gill PMW, 2012, 'Gaussian expansions of orbitals', Journal of Chemical Theory and Computation, 8, pp. 4891 - 4898, http://dx.doi.org/10.1021/ct300559t

McKemmish LK; Kedziora DJ; White GR; Hush NS; Reimers JR, 2012, 'Frequency-based quantum computers from a Chemist's perspective', Australian Journal of Chemistry, 65, pp. 512 - 519, http://dx.doi.org/10.1071/CH12053

McKemmish LK; McKenzie RH; Hush NS; Reimers JR, 2011, 'Quantum entanglement between electronic and vibrational degrees of freedom in molecules', Journal of Chemical Physics, 135, http://dx.doi.org/10.1063/1.3671386

Hollett JW; McKemmish LK; Gill PMW, 2011, 'The nature of electron correlation in a dissociating bond', Journal of Chemical Physics, 134, http://dx.doi.org/10.1063/1.3599937

McKemmish LK; Reimers JR; McKenzie RH; Mark AE; Hush NS, 2009, 'Penrose-Hameroff orchestrated objective-reduction proposal for human consciousness is not biologically feasible', Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, 80, http://dx.doi.org/10.1103/PhysRevE.80.021912

Reimers JR; McKemmish LK; McKenzie RH; Mark AE; Hush NS, 2009, 'Weak, strong, and coherent regimes of Fröhlich condensation and their applications to terahertz medicine and quantum consciousness', Proceedings of the National Academy of Sciences of the United States of America, 106, pp. 4219 - 4224, http://dx.doi.org/10.1073/pnas.0806273106

Conference Papers

McKemmish L; Syme A-M, 2022, 'ASSESSING 27 MOLECULES FOR SENSITIVITY TO PROTON-TO-ELECTRON MASS VARIATION: STRENGTHS AND LIMITATIONS OF A HIGH-THROUGHPUT APPROACH', in Proceedings of the 2022 International Symposium on Molecular Spectroscopy, University of Illinois at Urbana-Champaign, presented at 2022 International Symposium on Molecular Spectroscopy, http://dx.doi.org/10.15278/isms.2022.rn08

Zapata Trujillo J; McKemmish L, 2022, 'MODEL CHEMISTRY RECOMMENDATIONS FOR HARMONIC FREQUENCY CALCULATIONS: A BENCHMARK STUDY', in Proceedings of the 2022 International Symposium on Molecular Spectroscopy, University of Illinois at Urbana-Champaign, presented at 2022 International Symposium on Molecular Spectroscopy, http://dx.doi.org/10.15278/isms.2022.ri04

Wills S; Maisey S; McKemmish L, 2021, 'WHEN WRITING THE ASSESSMENT BECOMES THE ASSESSMENT', Online, Aus, presented at The Australian Conference on Science and Mathematics Education (2021), Online, Aus, 29 September 2021, https://openjournals.library.sydney.edu.au/IISME/article/view/15448

McKemmish L; Sousa-Silva C; Syme A-M, 2021, 'INVOLVING HIGH-SCHOOL STUDENTS IN COMPUTATIONAL CHEMISTRY MOLECULAR DATA GENERATION FOR EXOPLANET SPECTROSCOPY', in Proceedings of the 2021 International Symposium on Molecular Spectroscopy, University of Illinois at Urbana-Champaign, presented at 2021 International Symposium on Molecular Spectroscopy, http://dx.doi.org/10.15278/isms.2021.fa10

Zapata Trujillo J; McKemmish L; Sousa-Silva C; Rowell K; Syme A-M, 2021, 'COMPUTATIONAL INFRARED SPECTROSCOPY OF PHOSPHORUS-CONTAINING POTENTIAL BIOSIGNATURES', in Proceedings of the 2021 International Symposium on Molecular Spectroscopy, University of Illinois at Urbana-Champaign, presented at 2021 International Symposium on Molecular Spectroscopy, http://dx.doi.org/10.15278/isms.2021.we11

Syme A-M; McKemmish L, 2021, 'HYBRID LINE LIST AND SPECTROSCOPIC MODEL FOR CN', in Proceedings of the 2021 International Symposium on Molecular Spectroscopy, University of Illinois at Urbana-Champaign, presented at 2021 International Symposium on Molecular Spectroscopy, http://dx.doi.org/10.15278/isms.2021.rb11

Reimers JR; McKemmish LK; McKenzie RH; Hush NS, 2016, 'Diabatic models with transferrable parameters for generalized chemical reactions', in Journal of Physics: Conference Series, Tartu, Estonia, presented at Vibronic Coupling and Electron-Phonon Interactions in Molecules and Crystals: XXIII International Symposium on the Jahn-Teller Effect, Tartu, Estonia, 27 August 2016 - 01 September 2016, http://dx.doi.org/10.1088/1742-6596/833/1/012014

McKemmish LK; Reimers JR; McKenzie RH; Marks AE; Hush NS, 2013, 'Electron transfer, biological phonon condensates, and the "Quantum Consciousness" hypothesis', in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, AMER CHEMICAL SOC, LA, New Orleans, presented at 245th National Spring Meeting of the American-Chemical-Society (ACS), LA, New Orleans, 07 April 2013 - 11 April 2013, https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000324303603763&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1

McKemmish LK; Gill PMW, 2013, 'Reducing computational chemistry calculation times using a new type of basis function', in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, AMER CHEMICAL SOC, LA, New Orleans, presented at 245th National Meeting of the American-Chemical-Society (ACS), LA, New Orleans, 07 April 2013 - 11 April 2013, https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000323851304154&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1

Gill PMW; McKemmish LK, 2012, 'Gaussian expansions of orbitals', in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, AMER CHEMICAL SOC, PA, Philadelphia, presented at 244th National Fall Meeting of the American-Chemical-Society (ACS), PA, Philadelphia, 19 August 2012 - 23 August 2012, https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000324621803418&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1

McKemmish LK; McKenzie RH; Hush NS; Reimers JR, 2011, 'Electron-vibration quantum entanglement in chemical bonding', in Optics InfoBase Conference Papers, pp. 737 - 739

McKemmish LK; Kedziora DJ; White GR; Hush NS; Reimers JR, 2011, 'Molecular design principles for linearly scalable, frequency-based, universal quantum computers', in Optics InfoBase Conference Papers, pp. 734 - 736

McKemmish LK; McKenzie RH; Hush NS; Reimers JR, 2011, 'Electron-Vibration Quantum Entanglement in Chemical Bonding', in Proceedings of the International Quantum Electronics Conference and Conference on Lasers and Electro-Optics Pacific Rim 2011, OSA, presented at International Quantum Electronics Conference, http://dx.doi.org/10.1364/iqec.2011.i864

McKemmish LK; Kedziora DJ; White GR; Hushc NS; Reimers JR, 2011, 'Molecular Design Principles for Linearly Scalable, Frequency-Based, Universal Quantum Computers', in Proceedings of the International Quantum Electronics Conference and Conference on Lasers and Electro-Optics Pacific Rim 2011, OSA, presented at International Quantum Electronics Conference, http://dx.doi.org/10.1364/iqec.2011.i194

Conference Abstracts

Wills S; McKemmish L, 2022, 'When Writing the Question Becomes the Assessment: Fostering Creativity and Confidence', in When Writing the Question Becomes the Assessment: Fostering Creativity and Confidence, Brisbane, QLD, presented at Royal Australian Chemical Institute 2022 National Congress, Brisbane, QLD, https://www.raci2022.com/wp-content/uploads/2022/07/RACI-2022-Oral-abstracts-010722.pdf

Working Papers

Rivlin T; McKemmish LK; Spinlove KE; Tennyson J, 2019, Low-temperature scattering with the R-matrix method: from nuclear scattering to atom-atom scattering and beyond, http://dx.doi.org, http://arxiv.org/abs/1911.00027v2

Preprints

Tennyson J; Yurchenko SN; Zhang J; Bowesman CA; Brady RP; Buldyreva J; Chubb KL; Gamache RR; Gorman MN; Guest ER; Hill C; Kefala K; Lynas-Gray AE; Mellor TM; McKemmish LK; Mitev GB; Mizus II; Owens A; Peng Z; Perri AN; Pezzella M; Polyansky OL; Qu Q; Semenov M; Smola O; Solokov A; Somogyi W; Upadhyay A; Wright SOM; Zobov NF, 2024, The 2024 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres, , http://arxiv.org/abs/2406.06347v1

Perri AN; McKemmish LK, 2024, Full spectroscopic model and trihybrid experimental-perturbative-variational line list for NH, , http://arxiv.org/abs/2405.14065v1

Perri AN; McKemmish LK, 2024, Full spectroscopic model and trihybrid experimental-perturbative-variational line list for NH, , http://dx.doi.org/10.48550/arxiv.2405.14065

Perri AN; Taher F; McKemmish LK, 2023, Full Spectroscopic Model and Trihybrid Experimental-Perturbative-Variational Line List for ZrO, , http://dx.doi.org/10.1093/mnras/stad2103

Trujillo JCZ; Pettyjohn MM; McKemmish LK, 2023, High-throughput Quantum Chemistry: Empowering the Search for Molecular Candidates behind Unknown Spectral Signatures in Exoplanetary Atmospheres, , http://dx.doi.org/10.48550/arxiv.2306.11988

Trujillo JCZ; McKemmish LK, 2023, Model Chemistry Recommendations for Scaled Harmonic Frequency Calculations: A Benchmark Study, , http://arxiv.org/abs/2302.04448v1

Trujillo JCZ; McKemmish LK, 2023, VIBFREQ1295: A New Database for Vibrational Frequency Calculations, , http://dx.doi.org/10.1021/acs.jpca.2c01438

Trujillo JCZ; McKemmish LK, 2021, Meta-analysis of Uniform Scaling Factors for Harmonic Frequency Calculations, , http://dx.doi.org/10.1002/wcms.1584

Trujilo JCZ; Syme A-M; 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, , http://dx.doi.org/10.48550/arxiv.2105.08897

McKemmish LK, 2021, Molecular diatomic spectroscopy data, , http://dx.doi.org/10.48550/arxiv.2103.09995

McKemmish LK; Syme A-M; Borsovszky J; Yurchenko SN; Tennyson J; Furtenbacher T; Csaszar AG, 2020, An update to the MARVEL dataset and ExoMol line list for 12C2, , http://dx.doi.org/10.48550/arxiv.2009.04618

Syme A-M; McKemmish LK, 2020, Experimental energy levels of 12C14N through MARVEL analysis, , http://dx.doi.org/10.48550/arxiv.2008.10809

Zapata JC; McKemmish LK, 2020, On the Computation of Dipole Moments: A Recommendation on the Choice of the Basis Set and the Level of Theory, , http://dx.doi.org/10.48550/arxiv.2008.10929

Syme A-M; McKemmish LK, 2020, Computational insight into diatomic molecules as probes to measure the variation of the proton-to-electron mass ratio, , http://dx.doi.org/10.48550/arxiv.2008.10799

Pavlenko YV; Yurchenko SN; McKemmish LK; Tennyson J, 2020, Analysis of the TiO isotopologues in stellar optical spectra, , http://dx.doi.org/10.48550/arxiv.2008.02092

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, , http://dx.doi.org/10.48550/arxiv.2007.13022

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, , http://dx.doi.org/10.48550/arxiv.2006.04807

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