This online document acts as a repository of most of the things I have done academically. It is updated haphazardly and is definitely more detailed in some places than others, but provides a good first source of information. If you need specific up-to-date details, especially regarding a particular component of my work, please contact me at l.mckemmish@unsw.edu.au.
Rmat3, developing new theoretical methodologies for treating ultracold atom-diatomic non-reactive and reactive collisions over deep potential wells.
Established the McKemmicals research group, who most of the time research computational molecular spectroscopy across the electromagnetic spectra, sometimes research other things that are just too interesting to resist and through it all support each other by providing programming help, advice, regular feedback, being empathetic and listening, and perhaps most importantly sharing memes
Teaching, developing and innovating a wide variety of courses, notably:
Third Year Computational Quantum Chemistry (2018-)
Undergraduate Research Course (2019-)
Professional Skills workshops for advanced First Year students (2019-)
Python for Chemistry Honours course open for auditors (2020-)
Chair of Outreach Committee 2018 -
Developed Year 12 online + on-campus Depth Study on Biosignatures
Co-developed and delivered SciX summer school
Development of novel computational methodology for ultracold atom-diatom collisions over deep potential wells.
Assisted informally in the supervision of PhD student Tom Rivlin in his project using similar methodology for ultracold atom-atom collisions.
Organised weekly meetings, where myself, PhD students and post-docs working on scattering projects met to discuss theory and our research.
Managed budgets and organised procurements and software for my grant, the Research Associates Network, and the two main educational projects I was running, ORBYTS and Phys FilmMakers (for details, see below).
Supervised by Jonathan Tennyson
Calculation of rovibronic spectroscopy of TiO and VO
Extensive experience using the ab-initio quantum chemistry electronic structure program Molpro to understand the spectroscopy of complex transition metal diatomic species with many electronic states and high electron correlation
Extensive experience using ExoMol-developed nuclear motion code Duo, which calculates rovibronic energy levels and transition intensities for diatomic species involving many coupled electronic states
Extensive collaboration with astronomers to maximise the usefulness of the research results.
Organised Masterclass sessions for Quantum Chemistry.
“Ramping It Up: A Thesis on Mixed Ramp-Gaussian Basis Sets” under the supervision of Peter Gill and Andrew Gilbert.
Juan Camilo Zapata, UNSW, 2020-. Project: Approximate infrared spectra of >16,000 biomolecules.
Anna-Maree Syme, UNSW, 2018-. Project: Determining the best transitions to measure proton-to-electron mass variation astrophysically.
Finalist Presenter at 2018 Quantum and Computational Chemistry Summer School
Poster Prize at 2019 Asian-Pacific Conference of Theoretical and Computational Chemists
Jasmin Borsovszky, Honours student, UNSW, 2020. Project: Pre-dissociation in C2 experimentally and theoretically.
Panayioti Kapodistrias, Honours student, UNSW, 2020. Project: Approximate spectroscopy of chlorofluorocarbons and exploration as potential technosignatures.
Claudia Cox, Honours student, UNSW, 2019. Project: All-Gaussian vs Mixed Ramp-Gaussian Basis Sets for NMR spectral prediction quality.
Nursultan Shokobalinov, Masters Student, UCL, 2017-18. Project: Developing Computational Platform for International Data Collation on Spectroscopic Constants of Diatomic Molecules. Updated version of his original code is stored at https://github.com/McKemmish-Group/Diatomic-Constants-Online-Database
Hoa Klinkesorn Nguyen, Masters Student, ExoMol Group, UCL, 2015-2016. Project (independently developed): Study of Sensitivity of Spectral Transitions in Double-Welled Potentials to Variation in Proton- to-Electron Mass Ratio
Alicia Evans, Post-Honours pre-PhD UNSW 2020. Project: Benchmarking Basis Set Performance with DFT functionals using the dietGMTKN dataset.
Felix Lampiere, Summer scholarship student UNSW, 2019-2020. Project: Benchmarking basis sets with the B3LYP functional.
Samuel Pitman, CHEM2999 UNSW Summer 2019-2020. Project: An Analysis on using IR Spectra for dioxin measurements from bushfires.
Jensen O'Sullivan, CHEM2999 UNSW Summer 2019-2020. Project: Theoretical study of polyhalogenated dibenzo-p-dioxin vibrational frequencies for detection in a bushfire atmosphere.
Mia Crittenden, CHEM2999 UNSW Term 3 2019. Project: Similarity Comparisons Between Different Methods of Producing Infrared Spectra.
Juan Camilo Zapata Trujillo, Universidad Icesi (Cali, Colombia), 6 month visit to UNSW 2019. Project: All-Gaussian vs Mixed Ramp-Gaussian Basis Sets for Mossbauer isomer shift and quadrupole calculations
Hongzhe Li (Creed) (co-supervised by Shelli McAlpine), CHEM3998 student UNSW Sem 2 2018. Project: Predicting NMR chemical shifts for amino acids using a variety of general-purpose and specialised all-Gaussian basis sets.
Patrick Day, CHEM3998 student UNSW Sem 2 2018. Project: Approximate spectroscopy of diatomics from diatomic constants. Updated version of his original code is stored at https://github.com/McKemmish-Group/Approximate_Diatomic_Spectra
Adam Hudson, CHEM3998 student UNSW Sem 2 2018. Project: Creating an API interface to ExoMol database, and preliminary investigations into cross-correlation of different ExoMol spectra. Updated version of his original code is stored at https://github.com/McKemmish-Group/ExoMol-Database-URL-s
Adam Mousley, 7-week internship UNSW 2018. Project: Fundamental physics motivations for variation in proton-to-electron mass ratio, and calculations of sensitivity of PO spectral lines to this ratio.
Madeline Muscat, TSP student UNSW 2018. Project: Developing online resources for Year 12 Chemistry depth study on Biosignatures of Exoplanets.
Alana Huang, TSP student UNSW 2018-. Projects: Improved literature review algorithm; Enumerating all illegal drug analogues.
Jasmin Borsovsky, Summer Student UNSW 2017-18. Project: ZrO diatomic constants. Associated Paper: MARVEL analysis of ZrO (published 2018).
Jordan Silverman, Summer Student ExoMol Group UCL 2016. Project (developed by myself, based on discussions with collaborator Duncan Forgan, University of St Andrews): Use of Spectral Databases to Identify Spectral Regions with Low Interference to Extraterrestrial Signals for SETI Research
Aden Lam, Summer Student, ExoMol Group UCL 2015. Project (developed solely by myself): Study of Sensitivity of Spectral Transitions in Single-Well Potentials to Variation in Proton-to-Electron Mass Ratio
Assisted Omree Naim, Summer Student ExoMol Group UCL 2015. Project Lead: Jonathan Tennyson. Project: Lifetime of Rovibronic Energy Levels in Diatomic Systems
ORBYTS team of two student leads and five other high school students, October 2016 - July 2017
Undergraduate Researchers, May 2016 onwards, including six Phys FilmMaker students with varying levels of involvement in preparation of three research papers about different aspects of the Phys FilmMakers course.
ORBYTS team of four high school students, Jan - June 2016; Paper has been published from this research.
Please see here for selected slides and videos.
"Beyond Phosphine on Venus: How do we know if we have found aliens?", Australasia Astrobiology Meeting, Sydney, June 2023.
"Quantifying Born Oppenheimer breakdown through entanglement of adiabatic electronic states: a study of the nature of coupled rovibronic states in diatomics.", Pacifichem, online, December 2021.
"Chemists supporting astronomy: what are molecular spectroscopic line lists, how are they made and why are they crucial.", Pacifichem, online, December 2021.
"Computational Molecular Spectroscopy across the Electromagnetic Spectra: Methods and Applications", East Asian Workshop on Chemical Dynamics, Adelaide, Australia, Dec 2019. (slides available)
"A Challenge for Quantum Chemistry: Spectroscopic Accuracy for TiO Rovibronic Spectroscopy", Asian-Pacific Association of Theoretical and Computational Chemists (APATCC-9), Sydney, Oct 2019. (slides available)
"Musings of a Lecturer: 13 months in", Working Group 4 Workshop: Digital Exoplanets, Prague, Czech Republic, Jan 2019. [Fully funded]
"RmatReact: Novel Theoretical Methodology to Investigate Ultra-cold Atom-Molecule Collisions such as H+ + H2 over Deep Potential Wells", Advances in Hydrogen Molecular Ions: H3+, H5+ and beyond, London, UK, Jan 2019. [Fully funded]
"Accurately modelling rovibronic spectroscopy of transition metal diatomics such as TiO for astronomy applications", 13th Asian International Seminar on Atomic and Molecular Physics, Mumbai, India, Dec 2018.
"Defining the McKemmish Group", East Asian Workshop on Chemical Dynamics, Seoul, South Korea, Oct 2018. [Partially funded]
"Hot Jupiters and Cool Stars Beware: A New TiO linelist is here", Spectroscopy of Exoplanets Conference, Windsor, UK, July 2018
"Hands-on MARVEL demonstration", Working Group 4 Workshop: Digital Exoplanets, Prague, Czech Republic, Jan 2019.
"Quantum and Computational Chemistry Student Conference", Kiola, NSW, Dec 2018.
University of Queensland
University of Newcastle
University of Melbourne
Monash University
University of Adelaide, March 4th 2019. [Partially funded]
Fringe Festival Lecture, Flinders University, Adelaide, March 1st 2019. [Fully funded]
R=T Workshop as part of the "Connecting Higher Education: International Perspectives on Research-Based Education", 26th June 2017
Lead Organiser, RACI PhysChem Webinars, July 2020 onwards
Member of Local Organising Committee for Asia-Pacific Association of Theoretical and Computational Chemists, Sydney Australia, Sep-Oct 2019
Lead Organiser, Royal Australian Chemical Institute (RACI) PhysChem Student Conference, Sep 2012.
RACI PhysChem Division Meeting, Hobart, Australia, Dec 2013.
RACI PhysChem Division Meeting, Perth, Australia, February 2019
Over the course of my career, I have had extensive experience with
Mathematica (a good portion of my PhD was spent using Mathematica to solve integrals and run Hartree-Fock calculations using a new basis set)
Efficiently producing input files and parsing output files using Python, bash scripts, unix commands etc
Utilising useful Python libraries in self-written programs
Fortran90; produced a full program for Hartree-Fock calculations using new basis set type (RampItUp, PhD)
Quantum chemistry programs, particularly
Molpro; especially CASSCF and MRCI calculations, dipole moments and spin-orbit coupling constants
QChem; including modification of the source code
Nuclear motion program
Duo (an ExoMol code for solving the nuclear motion Schrodinger equation for a diatomic system with multiple electronic states)
Details of my Teaching Experience are here.
Working with Scott Kable, Kim Lapere and Luke Hunter, led the development and was lead facilitator for new weekly workshops for CHEM1031/CHEM1051 at UNSW, which involved:
Icebreaker and Tweeting Best Chemistry Discovery
4 weeks of Computational Chemistry to support First Year Lecture content
First run December 2018 at QUACCS for two groups of 5-8 students for 3 hrs
Adapted to 2 week of 3 hrs each lab CHEM3011
First run December 2018 at QUACCS for two groups of 5-8 students for 3 hrs
Adapted to 2 hr workshop format CHEM3011
I was commended for:
Your outreach activities
Your understanding that engaging students in disciplinary research early is important for their understanding of the subject area and the development of higher orders of learning
Your iterative approach to improving your practice through taking feedback from students and peers
Your innovative Physics Film makers scheme and your endeavours to publish your findings in educational journals
My earlier application for Associate Fellow: I was commended for (1) ”A wide range of experience for an Associate Fellow application”, (2) ”Your willingness to empathise with the students (eg final item of section 2 ’I have been a student’!) and adjust your practice (eg reducing content for the sake of learning)” and (3) ”Extensive engagement with scholarship about teaching”.
At UNSW, I am
leading the development of on-campus Chemistry depth study excursions for Year 12 students based around biosignatures;
leading the development and delivery of research project tools for the UNSW Science Extension programme, working alongside A/Prof Elizabeth Angstmann and Dr Shannan Maisey who are focusing on other aspects of the project.
In UCL in 2016-17, I had a coordinating leadership position running two major teaching projects:
Phys FilmMakers: Teaching Physics students to make YouTube videos, then partnering them with research scientists to produce videos on the researcher’s cutting edge results
ORBYTS Original Research By Young Twinkle Students: Partner PhD supervisors with high schools students to perform original, publishable research
Successfully applied to run two 2017 summer schools in UCL for Phys FilmMakers and ORBYTS; funding by UCL Widening Participation
Obtained internal university funding for innovative student-staff partnership projects on (1) teaching Physics students how to make YouTube videos on cutting-edge research within the Physics department, and (2) encouraging the articulation and development of student thinking on socioscientific issues like gender representation in science through discussion sessions sparked by controversial YouTube videos.
Negotiated within the department for funding for two new Phys FilmMakers courses.
Worked with SpaceLink, a charitable organisation, and Highgate School (a prestigious well-funded public school) to fund ORBYTS tutors. Highgate organised and funded two ORBYTS teams with students from four local state schools (target students for Widening Participation schemes to address disadvantage). This is a fantastic model as it is extensible, and works with the pre-existing structures of the British education system wherein public schools are required to undergo (and fund) partnership work with state schools.
Long-term member
Secretary of RACI Phys Chem Division (2019-)
Member of the RACI Equity, Diversity and Inclusion committee (2019-)
University of New South Wales, Lecturer, 2018-
Chair of School of Chemistry Outreach and Marketing Committee (2018-)
Member of School of Chemistry Equality, Diversity and Inclusion Committee (2018-)
University College London, Post-doc and Marie Sklodowska-Curie Research Fellow, October 2014 - December 2017
Post-doctoral representative on the UCL Physics and Astronomy Teaching Committee
Scientist and Workshop Presenter at PLC Sydney's 2019 Science Summit
Radio Interview, ABC South Queensland, On Twinkle Space Mission and ORBYTS Education Program, March 2017
Radio Interview, TalkBack Radio, On Twinkle Space Mission and ORBYTS Education Program, November 2016
ORBYTS Tutor Leader, 2016-
Many School Talks for Primary School and High School students on using spectroscopy to find alien life.
Scientific Expert, and part of the Organising Committee for the ”Origins of Life” stand at the Royal Society Summer Exhibition, July 2015; public outreach to school-age students and members of the public, as well as engaging with fellows of the Royal Society on the Soiree night.
Scientific Expert, at the Twinkle Stand at the Your Universe event at UCL, March 2015; gave short inter- active sessions to school-age children and informal discussions with members of the public from precocious 8-year-olds to elderly women who hadn’t studied science.
"How to Use the General Media to Publicise Your Research", April 2017
“UCL Arena Exchange How to motivate students?”, Oct 2016.
“Helping Students with Writing”, Oct 2016.
“Introduction to Risk Management”, April 2016.
“UCL Arena Research=Teaching Masterclass”, March 2016.
“Project Management”, March 2016.
“Getting the Best out of People”, Dec 2015.
“Recruitment and Selection HR Policy Briefing”, Nov 2015.
“Introduction to Managing UCL Finances”, Nov 2015.
“Effective Research Student Supervision at UCL”, Oct 2015.
“An Introduction to Research Student Supervision”, May 2015.
“UCL Arena Essentials Designing Sessions and Courses”, UCL, March 2015.
“UCL Arena Essentials Giving Quicker Feedback”, UCL, Dec 2014.
Ekaterina Pas and others, Monash University, Melbourne, Australia, Oct 2018
Lars Goergik, and others, University of Melbourne, Australia, Oct 2018
Jeffrey Reimers, Shanghai University, China, Oct 2018
Yohann Scribano, Universite de Montpellier, France, June 2017
Bertrand Plez, Universite de Montpellier, France, June 2017
Iouli Gordon, Harvard-Smithsonian Centre for Astrophysics, June 2017
Bob Kurucz, Harvard-Smithsonian Centre for Astrophysics, June 2017
Joe Hodges, National Institute of Standards and Technology (NIST) Gas Sensing Metrology Group, ex- perimental physicist working on ultrahigh precision measurement of spectroscopy of small molecules, including intensities, February 2016.
Millard Alexander, Chemistry, University of Maryland, theoretical and computational quantum chemist working on inelastic and reactive molecular collisions, and potential energy surfaces involving weakly associating species, February 2016.
Paul Julienne, Physics, University of Maryland, theoretician developing models for and exploring unusual physics in atom-atom collisions, February 2016.
Hanning Chen, Chemistry, George Washington University, use of diabatic models to understand electronic structure of functional materials, February 2016.
Thomas Masseron, Institute of Astronomy, Cambridge University, astronomer, 1 week in October 2015
Mike Tarbutt, Physics, Imperial College London, experimental study of cold molecules, April 2015
Patrick Crozet, Institut Lumire Matire, Universit de Lyon, experimental high resolution spectroscopic studies of complex diatomic molecules, April 2015
France Allard and Derek Homeier, Universit de Lyon, cole Normale Suprieure de Lyon, modelling atmo- spheres in astrophysical environments, April 2015.
Scott Kable and Tim Schmidt, Chemistry, University of New South Wales, spectroscopy and chemical physics, February 2015.
Victor Flambaum, Physics, University of New South Wales, theoretical physicist investigating variation of fundamental constants, among other topics, February 2015
Jeremy Bailey, Physics, University of New South Wales, modelling atmospheres in astrophysical environ- ments, February 2015.
“Ramping It Up: A Thesis on Mixed Ramp-Gaussian Basis Sets” under the supervision of Peter Gill and Andrew Gilbert.
Method development in quantum chemistry, in particular, the development of a new kind of basis function to be used to describe core orbitals in new types of basis sets.
Selected Anonymous Referee Comments
”This is an excellent thesis. (period)”
”Exploring new venues for alternative methods should be at the core of university research, and the present work is dead-center in that respect.”
”The short list of authors on the papers show that the work described in the thesis is essential the sole work of LKM”
”The candidate showed great familiarity with the relevant literature, which helped her identify the right techniques and methods to use to achieve the desired results.”
”The results were well set out and accompanied by relevant graphs. The discussion of the results is excellent and supported the conclusions made at the end of each chapter.”
”The quality of English was high. Stylistically, the thesis was well written.”
”The candidate has clearly identified herself as a bright new scientist in the field."
University Medal and First Class Honours in Chemistry, project combining quantum chemistry and quantum computing, entitled “Frequency-based Quantum Computers and Entanglement as a measure of Adiabatic Breakdown“ with Jeffrey Reimers (2010).
2010 Janet Elspeth Crawford Prize in Chemistry for the most proficient female student completing Honours in 2010.
Science Achievement Prize (awarded to the student who has completed requirements towards a non-combined degree with the highest weighted average mark for all courses completed) (2009)
Awarded the Faculty of Science Dean’s Honours List Prize (2007)
Awarded the Levey Scholarship No I for Physics (2007)
Awarded the Physics Julius Sumner Miller Scholarships for Academic Excellence No 2.
Awarded the University of Sydney Academic Merit Prize (2007 and 2008)
Placed on the Dean’s List of Excellence in Academic Performance (2007 and 2008)
Major in Physics
Active participant in the Talented Students Program
Multiple undergraduate research projects, including
Investigation into two electron probability distributions, Peter Gill, ANU, 2009-10.
Entanglement between benzene dimers, Reimers, USyd, 2009.
Molecular dynamics of docking in a membrane protein, Serdar Kuyucak, USyd, 2009.
Quantum molecular dynamics study of Creutz-Taube ion in water, Reimers, USyd, 2008.
Manipulating entanglement in quantum computers, Stephen Bartlett, USyd, 2008.
Synthesis of a new amino-alcohol-based ionic liquid, Thomas Maschmeyer, USyd, 2008.
Analysis of the feasibility of the Penrose-Hameroff Orchestrated Objective Reduction theory of quantum consciousness, Reimers, USyd, 2007-8.
High resolution UV-vis spectrum of 1,3,5-trifluorobenzene, Scott Kable, USyd, 2007.
Competition between accretion and star formation around supermassive black holes, Zdenka Kuncic, USyd, 2007.
University of Sydney Outstanding Achievement Scholarship
New South Wales Higher School Certificate, completed 2006.
University Admissions Index (UAI) of 100.00 (top percentile, achieved by approximately 20 out of 66,000 students)
2nd in State in Chemistry
Premier’s Award for all-round performance with marks over 90 in all subjects