Dr Kasimir Gregory

About

Understanding the molecular processes behind our biology, industry and the fundamentals of chemistry

I'm a computational chemist and Lecturer in Chemistry at the University of New England, and a Senior Lecturer from January 2027. My work asks how molecules behave in the processes that matter: the ones that underpin our own biology, the ones industry depends on, like freeing the materials locked in a retired solar panel, and the fundamental concepts chemistry is taught with.

AI runs through that work. Machine-learned potentials let me simulate bigger systems for longer than quantum chemistry alone allows, and AI tools speed up much of the rest. I check every model against high-level quantum chemistry and experiment. That checking cuts both ways: it tells me what the molecules are doing, and it shows where AI models do and don't understand the chemistry.

My PhD at the University of Newcastle (2022) used quantum chemistry to explain Hofmeister effects in non-aqueous solvents. As a postdoctoral fellow at the Australian National University, I built a maximum bubble pressure tensiometer to measure non-aqueous electrolytes, then used molecular dynamics to study salt thermodiffusion for membrane-free desalination and transport in the malaria parasite.

What I'm working on Papers on tape

Now · 2026

What I'm working on

Solar-panel recycling is my newest project, not my only one. This year's work runs from a transporter in the malaria parasite to how organic chemistry is taught.

Lead project · University of New England

Using AI to take old solar panels apart

Australia expects about a million tonnes of retired solar panels by 2035. Most of a panel's value, its silicon, silver and copper, sits under a tough plastic glue built to hold the panel together for 25 to 30 years. Releasing it cleanly and cheaply is the first step in recycling.

I lead the research. I designed the simulation workflow and run it on NCI's Gadi supercomputer under a national computing allocation I lead, using machine-learned interatomic potentials trained on quantum chemistry. They make large molecular dynamics simulations fast enough to screen solvents far more quickly than trial and error in the lab. I check every model against high-level quantum chemistry, and every screen against laboratory results. Lab testing at UNE comes next.

In the press: pv magazine (May 2026) · Sustainability Matters (May 2026) · Lab Next 70 (November 2025)

A simulation from the project: fragments of the plastic glue (spheres) on two glass surfaces, in solvent (thin lines).

Fundamental concepts

Rethinking textbook organic chemistry

Our 2025 Chemical Science paper found that the inductive effect doesn't explain the electron density in haloacetates, a classic textbook example. This year, three papers and a published reply in the Journal of Chemical Education rethink how inductive effects, hyperconjugation and the reactivity of aldehydes and ketones are taught.

“Rethinking the nature and extent of inductive effects” was among the ten most-read ACS journal articles in May 2026, and was covered by C&EN, Chemistry World, Phys.org, ScienceDaily and Mirage News.

Chem. Sci. 2025 J. Chem. Educ. 2026 On tape

Biology

Molecules in living systems

Led by Ciara Wallis, with Ben Corry's group at ANU: a proton-transfer mechanism for the malaria parasite's lactate/H⁺ symporter, a target for new antimalarials. It turns out to work like a channel, without the large conformational changes most transporters rely on. I'm on Ciara's PhD supervisory panel.

I also co-authored work on new trehalose-based cryoprotectants for preserving cells, in the Journal of Materials Chemistry B.

bioRxiv preprint J. Mater. Chem. B 2026 On tape

Ions, surfaces and light

Where ions go, and how light is gathered

Two 2026 papers with long-standing collaborators: depth profiles that show where each kind of ion sits at a solvent's surface, in the Journal of Colloid and Interface Science, and the rational design of pigment–polymer antenna complexes for harvesting light, in Chemical Science.

J. Colloid Interface Sci. 2026 Chem. Sci. 2026

Talks · 2026

Fourteen talks and workshops this year, nine of them on AI

Seven were by invitation. They range from chemistry seminars and research-training workshops to industry and renewable-energy forums.

AI-assisted molecular simulations for solar-panel recyclingUNE School of Science and Technology ConferenceAIRenewables
Adventures in Computational Chemistry and AIUniversity of Newcastle, Chemistry SeminarInvitedAI
Adventures in Computational Chemistry and AIUNE School Research SeminarsInvitedAI
AI in ScienceUniversity of Newcastle, guest lectureInvitedAI
Strategically Utilising AI in Your Research WorkflowUNE Graduate Research School, HDR workshopInvitedAI
Ethics, Economics and E-safety of AIUNE Graduate Research School, HDR workshopInvitedAI
AI Teams as a Pragmatic Alternative to Traditional Groupwork in Online Science EducationAustralian Conference on Science and Mathematics EducationAITeaching
AI for SMEsBusiness NSWAI
AI workshopUNE Biomedical Science disciplineAI
“Closing the Loop” symposium on renewablesNOVAInvitedRenewables
New England Renewable Energy ZonePlanning Institute of AustraliaInvitedRenewables
New England Solar Farm projects forumUNE, CSIRO, Macquarie University and ACENRenewables
Chemistry of Salt and ElectrolytesUNE Nutrition DigestChemistry
Teaching & Learning symposiumUNETeaching

Live · running in your browser

Chemistry you can play with

Both figures are computed as you watch: a reaction you can step through, and a liquid you can heat and cool.

Fig. 1 · Cl⁻ + CH₃Cl → ClCH₃ + Cl⁻S_N2 Walden inversion · schematic energies

The 3D view needs JavaScript and WebGL, which are turned off or unavailable in this browser.

Energy profile

ξ: −3.20 Å
E / kJ mol⁻¹: —
r(C–Clᵃ): —
r(C–Clᵇ): —
∠ H–C–Clᵃ: —
Stage: —

Fig. 1. A chloride ion attacks chloromethane from the side opposite the C–Cl bond. At the transition state both C–Cl bonds are 2.33 Å and the three hydrogens lie flat; the methyl group then inverts like an umbrella. Drag along the energy profile, or use the arrow keys, to step through the reaction. Energies are schematic, drawn to approximate published gas-phase values.

Fig. 2 · Lennard-Jones fluid, N = 216, ρ* = 0.40live · velocity Verlet · Berendsen thermostat

Drawing the atoms needs JavaScript and WebGL, which are turned off or unavailable in this browser.

Thermostat · target T*

0.75

Speed distribution

simulation Maxwell–Boltzmann at T*

Step: 0
t / τ: 0.0
T* (measured): —
U / N ε: —

Fig. 2 · Live simulation

Molecular dynamics in your browser

Your browser is integrating Newton's equations of motion for 216 Lennard-Jones atoms in a periodic box, in time steps of 0.005 τ (about 11 fs for argon).

Turn the thermostat down and the gas condenses into droplets. Turn it up and the speed distribution broadens, following the Maxwell–Boltzmann curve for the measured temperature.

My research simulations work the same way, with far more atoms and with forces from quantum chemistry or machine-learned potentials, on the Gadi supercomputer.

Selected research

Three highlights, built from their own data

Each has an interactive 3D view drawn from the paper's published numbers. All 24 of my papers are on the shelf of Papers on tape.

Chemical Science · 2021 · first author · front cover

Quantifying the Hofmeister series

Salts change how proteins fold, how polymers swell and how surfaces interact, in a consistent order known as the Hofmeister series. The order has been known for over a century, but explaining it has been hard.

In Chemical Science we traced the anion series to electrostatics at each ion's most charge-dense atom, which reduces every anion to one number: its radial charge density. Our review in Physical Chemistry Chemical Physics, now Web of Science Highly Cited, sets out what is and isn't understood about specific ion effects.

Chemical Science paper PCCP review Explore in 3D

A 3D surface of radial charge density over site charge and effective radius, with 23 anions placed on it as spheres. — 23 anions placed at their computed site charge and radius on the surface q/r. Height is each anion's place in the series.

Scientific Data · 2022 · first author

IonSolvR: a repository of solvated ions

How an ion holds its shell of solvent shapes everything from battery electrolytes to protein stability. Studying ions outside water has been held back by a lack of consistent data.

IonSolvR is an open collection of more than 3,000 nanosecond-scale quantum chemical (DFTB) molecular dynamics simulations, covering up to 55 solutes in 28 protic and aprotic solvents. Every run uses one protocol and is validated against experiment, so others can build on it instead of starting from scratch.

Read the paper Explore in 3D

Four cubic simulation cells of sodium chloride in water, drawn to scale, holding 32, 64, 100 and 300 water molecules. — The paper's four NaCl–water cells, to scale. Smaller cells mean higher effective concentration, from 1.72 down to 0.19 mol L⁻¹.

Journal of Computational Chemistry · 2025 · corresponding author

Predicting PAH stability from geometry

Curving a polycyclic aromatic hydrocarbon costs energy, but computing that cost with high-level quantum chemistry for tens of thousands of isomers is slow.

We computed PBE0-D4 energies for 38,264 nonplanar PAH isomers and tested which cheap geometric descriptor tracks them. The best is Σ_dihedral, the sum of the deviations from planarity across every C–C–C–C dihedral. It predicts relative stability to a mean absolute deviation of 3.6 kcal mol⁻¹, and 0.8 kcal mol⁻¹ when combined with aromaticity and fitted GFN2-xTB energies. We released the PAHAPS web tool (PAH Automated Property Scanner) and code with the paper.

Read the paper PAHAPS web app Code Explore in 3D

Six stacked-dot histograms of PAH isomer energies, one row per molecular formula and one dot per isomer. — All 38,264 isomer energies, one dot per isomer and one row per formula. The 3D view also opens three isomers as molecules.

Beyond the papers

Teaching, tools and talking science

Teaching

Teaching AI for science

I developed and coordinate SCI310/510, Artificial Intelligence and Computing for Science, at UNE, and teach first-year, physical and quantum chemistry. I coordinate first-year teaching and learning for the School of Science and Technology, and have built computational chemistry labs and teaching materials since 2016.

AI in practice

Using AI well in research

I run workshops on using AI in research, from strategy and workflows to ethics, economics and e-safety, for UNE's Graduate Research School and other disciplines. In my own research I use AI coding assistants every day, and machine-learned potentials wherever quantum chemistry alone would be too slow.

Code and data

Tools other people use

The PAHAPS web app for PAH stability, the IonSolvR repository of solvated ions, and about ten years of Python for scientific data analysis. On the side, a reinforcement learning project implementing Dyna-Q on cryptocurrency market data.

Podcast

Anion The Future

My podcast makes advanced academic research understandable to general audiences, with episodes on ideas from science, accounting, agriculture and education.

Listen to Anion The Future

Publications

Selected papers

23 refereed articles and one preprint, cited 932 times (Google Scholar, October 2026). The full list is below and on ORCID.

K. P. Gregory, E. J. Wanless, G. B. Webber, V. S. J. Craig, A. J. Page. The electrostatic origins of specific ion effects: quantifying the Hofmeister series for anions. Chem. Sci. 12, 15007 (2021). Front cover.
K. P. Gregory, G. R. Elliott, H. Robertson, A. Kumar, E. J. Wanless, G. B. Webber, V. S. J. Craig, G. G. Andersson, A. J. Page. Understanding specific ion effects and the Hofmeister series. Phys. Chem. Chem. Phys. 24, 12682 (2022). Web of Science Highly Cited.
K. P. Gregory, G. R. Elliott, E. J. Wanless, G. B. Webber, A. J. Page. A quantum chemical molecular dynamics repository of solvated ions. Sci. Data 9, 430 (2022).
K. P. Gregory, E. J. Wanless, G. B. Webber, V. S. J. Craig, A. J. Page. A first-principles alternative to empirical solvent parameters. Phys. Chem. Chem. Phys. 26, 20750 (2024). Front cover.
K. P. Gregory, A. Karton. Big-data analysis of geometric descriptors as efficient predictors of energetic stability in nonplanar polycyclic aromatic hydrocarbons. J. Comput. Chem. 46, e70198 (2025). Corresponding author.
S. Xu, K. P. Gregory, A. J. Hutchinson, R. Zielinski, L. D. Hall, B. Corry, J. F. Torres. Thermophobic diffusion becomes dominant in ultra-dilute alkali halide aqueous solutions. Commun. Chem. 8, 303 (2025). Joint first author.
E. C. Johnson, K. P. Gregory, H. Robertson, I. J. Gresham, A. R. J. Nelson, V. S. J. Craig, S. W. Prescott, A. J. Page, G. B. Webber, E. J. Wanless. The inductive effect does not explain electron density in haloacetates: are our textbooks wrong? Chem. Sci. 16, 2382 (2025).
M. C. Elliott, E. C. Johnson, K. P. Gregory, C. E. Hughes. Rethinking the nature and extent of inductive effects in organic compounds. J. Chem. Educ. 103, 3156 (2026). Among the ten most-read ACS journal articles in May 2026.
C. Wallis, K. P. Gregory, S. J. Fairweather, G. G. van Dooren, A. M. Lehane, B. Corry. A proton transfer mechanism in the malaria parasite lactate/H⁺ symporter reveals a channel-like transporter without conformational changes. bioRxiv preprint (2026).

All 24 publications, newest first

2026

M. C. Elliott, E. C. Johnson, K. P. Gregory, C. E. Hughes. The inductive effect: a response to Nguyen. J. Chem. Educ. (2026), published online 15 October 2026.
M. C. Elliott, E. C. Johnson, K. P. Gregory. Rethinking organic chemistry: enhancing pedagogies to explain the relative reactivity of aldehydes and ketones. J. Chem. Educ. 103, 5645 (2026).
M. C. Elliott, K. P. Gregory, C. E. Hughes, B. D. Ward. Exploring the interface of hyperconjugation and polarizability: enhancing pedagogies for charge stabilization in organic chemistry. J. Chem. Educ. 103, 4420 (2026).
M. J. Foster, S. J. Bryant, A. Taher, K. P. Gregory, I. Palombini, R. N. Ben, G. Bryant, B. L. Wilkinson. Amino acid-functionalised trehalose for multifunctional cryopreservation. J. Mater. Chem. B 14, 11784 (2026).
M. C. Elliott, E. C. Johnson, K. P. Gregory, C. E. Hughes. Rethinking the nature and extent of inductive effects in organic compounds. J. Chem. Educ. 103, 3156 (2026).
E. C. Johnson, D. Bates, T. Yang, K. P. Gregory, J. West, D. B. Hammond, J. P. Pidgeon, J. Clark, N. H. Williams, C. N. Hunter, S. P. Armes, G. J. Leggett. Rational design of pigment–polymer antenna complexes. Chem. Sci. 17, 11566 (2026).
C. Wallis, K. P. Gregory, S. J. Fairweather, G. G. van Dooren, A. M. Lehane, B. Corry. A proton transfer mechanism in the malaria parasite lactate/H⁺ symporter reveals a channel-like transporter without conformational changes. bioRxiv preprint (2026).
A. Kumar, V. S. J. Craig, G. B. Webber, A. J. Page, K. P. Gregory, E. J. Wanless, G. G. Andersson. Ion specificity at solvent surfaces: concentration depth profiles of monovalent inorganic ions. J. Colloid Interface Sci. 703, 139019 (2026).

2025

S. Xu, K. P. Gregory, A. J. Hutchinson, R. Zielinski, L. D. Hall, B. Corry, J. F. Torres. Thermophobic diffusion becomes dominant in ultra-dilute alkali halide aqueous solutions. Commun. Chem. 8, 303 (2025). Joint first author.
K. P. Gregory, A. Karton. Big-data analysis of geometric descriptors as efficient predictors of energetic stability in nonplanar polycyclic aromatic hydrocarbons. J. Comput. Chem. 46, e70198 (2025).
A. Karton, K. P. Gregory, B. Chan. How perfluorination alters PAH stability: benchmarking DFT with CCSD(T) isomerization energies of perfluorinated PAHs. Chem. Phys. 595, 112712 (2025).
E. C. Johnson, K. P. Gregory, H. Robertson, I. J. Gresham, A. R. J. Nelson, V. S. J. Craig, S. W. Prescott, A. J. Page, G. B. Webber, E. J. Wanless. The inductive effect does not explain electron density in haloacetates: are our textbooks wrong? Chem. Sci. 16, 2382 (2025).

2024

K. P. Gregory, E. J. Wanless, G. B. Webber, V. S. J. Craig, A. J. Page. A first-principles alternative to empirical solvent parameters. Phys. Chem. Chem. Phys. 26, 20750 (2024).
A. Kiy, S. Dutt, K. P. Gregory, C. Notthoff, M. E. Toimil-Molares, P. Kluth. The effect of electrolyte properties on ionic transport through solid-state nanopores: experiment and simulation. Langmuir 40, 20888 (2024).
G. R. Elliott, K. P. Gregory, H. Robertson, V. S. J. Craig, G. B. Webber, E. J. Wanless, A. J. Page. The known-unknowns of anomalous underscreening in concentrated electrolytes. Chem. Phys. Lett. 843, 141190 (2024).
H. Robertson, I. J. Gresham, A. R. J. Nelson, K. P. Gregory, E. C. Johnson, J. D. Willott, S. W. Prescott, G. B. Webber, E. J. Wanless. Solvent-modulated specific ion effects: poly(N-isopropylacrylamide) brushes in nonaqueous electrolytes. Langmuir 40, 335 (2024).

2023

T. Bourke, K. P. Gregory, A. J. Page. Hofmeister effects influence bulk nanostructure in a protic ionic liquid. J. Colloid Interface Sci. 645, 420 (2023).
K. P. Gregory, G. B. Webber, E. J. Wanless, A. J. Page. Decomposing Hofmeister effects on amino acid residues with symmetry adapted perturbation theory. Electron. Struct. 5, 014007 (2023).
H. Robertson, J. D. Willott, K. P. Gregory, E. C. Johnson, I. J. Gresham, A. R. J. Nelson, V. S. J. Craig, S. W. Prescott, R. Chapman, G. B. Webber, E. J. Wanless. From Hofmeister to hydrotrope: effect of anion hydrocarbon chain length on a polymer brush. J. Colloid Interface Sci. 634, 983 (2023).

2022 and earlier

K. P. Gregory, G. R. Elliott, E. J. Wanless, G. B. Webber, A. J. Page. A quantum chemical molecular dynamics repository of solvated ions. Sci. Data 9, 430 (2022).
K. P. Gregory, G. R. Elliott, H. Robertson, A. Kumar, E. J. Wanless, G. B. Webber, V. S. J. Craig, G. G. Andersson, A. J. Page. Understanding specific ion effects and the Hofmeister series. Phys. Chem. Chem. Phys. 24, 12682 (2022).
K. P. Gregory, E. J. Wanless, G. B. Webber, V. S. J. Craig, A. J. Page. The electrostatic origins of specific ion effects: quantifying the Hofmeister series for anions. Chem. Sci. 12, 15007 (2021).
K. P. Gregory, G. B. Webber, E. J. Wanless, A. J. Page. Lewis strength determines specific-ion effects in aqueous and nonaqueous solvents. J. Phys. Chem. A 123, 6420 (2019).
T. J. Murdoch, B. A. Humphreys, J. D. Willott, K. P. Gregory, S. W. Prescott, A. Nelson, E. J. Wanless, G. B. Webber. Specific anion effects on the internal structure of a poly(N-isopropylacrylamide) brush. Macromolecules 49, 6050 (2016).

Questions, collaborations or a talk?Get in touch.

I'm happy to talk about molecular simulation, quantum chemistry and AI in science.