Associate Professor Terry Frankcombe


Room 135 PEMS South (Bldg 26) School of Science, UNSW Canberra, Australian Defence Force Academy, PO Box 7916, Canberra BC ACT 2610, AUSTRALIA


Dr Terry Frankcombe is an Associate Professor in the School of Science at UNSW Canberra.

PhD scholarships ($35,000 per year) are available for high-achieving students (with H1/High Distinction in UG and/or Masters by Research) in theoretical/computational chemistry or relevant sciences under my supervision. If you are interested contact me at

I currently lead a research group investigating a variety of phenomena within physical chemistry, with a focus on the influence of energetics/energy surfaces on dynamical properties. He also collaborates on investigations of dielectric materials, interpreting wave functions and interfacial properties of graphene.

I completed my PhD in 2001 at the University of Queensland, having received a Bachelor of Science with Honours and a University Medal from the Australian National University in 1997. I undertook a series of postdoctoral fellowships at the University of Queensland (2002-2003), Universiteit Leiden (Netherlands, 2004-2006), Göteborgs Universitet (Sweden, 2007, as a Marie Curie Fellow) and the Australian National University (2008-2010), before being awarded an ARC Future Fellowship undertaken at ANU (2011-2014). I also held the position of Associate Director of the National Youth Science Forum (a non-research position) from December 2010 to March 2011.

Having been appointed as a Senior Lecturer in what was then known as PEMS in 2015, I was appointed as Associate Professor at the renamed School of Science in 2019.

My research group is a member group of the QDN - Quantum Dynamics Network.

Book Chapters

Smith S; Frankcombe T, 2019, 'Numerical methods', in Robertson S (ed.), Unimolecular Kinetics Part 2: Collisional Energy Transfer and The Master Equation, Elsevier, pp. 363 - 408

Journal articles

Sun Q; Zhang S; Cortie D; Langley J; Cox N; Frankcombe TJ; Gao J; Chen H; Withers RL; Kremer F, 2019, 'Highly Efficient Visible Light Catalysts Driven by Ti 3+ -V O -2Ti 4+ -N 3− Defect Clusters', ChemNanoMat, vol. 5, pp. 169 - 174,

Wahab H; Mertins HC; Timmers H; Frankcombe TJ, 2019, 'X-ray absorption fine structure of carboxyl and other adventitious moieties attached to copper-supported graphene', Carbon, vol. 141, pp. 457 - 466,

Murakami T; Frankcombe TJ, 2019, 'Non-adiabatic quantum molecular dynamics by the basis expansion leaping multi-configuration Gaussian (BEL MCG) method: Multi-set and single-set formalisms', Journal of Chemical Physics, vol. 150,

Sun Q; Zhao C; Frankcombe TJ; Liu H; Liu Y, 2019, 'Heterogeneous photocatalytic decomposition of per- and poly-fluoroalkyl substances: A review', Critical Reviews in Environmental Science and Technology,

Del Cueto M; Muzas AS; Frankcombe TJ; Martín F; Díaz C, 2019, 'Prominent out-of-plane diffraction in helium scattering from a methyl-terminated Si(111) surface.', Phys Chem Chem Phys,

Frankcombe TJ, 2018, 'Interpolating DFT Data for 15D Modeling of Methane Dissociation on an fcc Metal', International Journal of Chemical Kinetics, vol. 50, pp. 285 - 293,

Liu Y; Kilby P; Frankcombe TJ; Schmidt TW, 2018, 'Calculating curly arrows from ab initio wavefunctions', Nature Communications, vol. 9,

Murakami T; Frankcombe TJ, 2018, 'Accurate quantum molecular dynamics for multidimensional systems by the basis expansion leaping multi-configuration Gaussian (BEL MCG) method', Journal of Chemical Physics, vol. 149,

Liu Z; Lu Z; Bosman M; Li N; Frankcombe TJ; Jia G; Tricoli A; Liu Y; Du Y; Yin Z, 2018, 'Photoactivity and Stability Co-Enhancement: When Localized Plasmons Meet Oxygen Vacancies in MgO', Small, vol. 14,

Sun Q; Cortie D; Zhang S; Frankcombe TJ; She G; Gao J; Sheppard LR; Hu W; Chen H; Zhuo S, 2017, 'The Formation of Defect-Pairs for Highly Efficient Visible-Light Catalysts', Advanced Materials, vol. 29,

Dong W; Hu W; Frankcombe TJ; Chen D; Zhou C; Fu Z; Cândido L; Hai G; Chen H; Li Y, 2017, 'Colossal permittivity with ultralow dielectric loss in In + Ta co-doped rutile TiO2', Journal of Materials Chemistry A, vol. 5, pp. 5436 - 5441,

Sun Q; Huston LQ; Frankcombe TJ; Bradby JE; Lu T; Yu D; Zhou C; Fu Z; Liu Y, 2017, 'Trans-Regime Structural Transition of (In3+ + Nb5+) Co-Doped Anatase TiO2 Nanocrystals under High Pressure', Crystal Growth and Design, vol. 17, pp. 2529 - 2535,

Sun Q; Zheng C; Huston LQ; Frankcombe TJ; Chen H; Zhou C; Fu Z; Withers RL; Norén L; Bradby JE, 2017, 'Bimetallic Ions Codoped Nanocrystals: Doping Mechanism, Defect Formation, and Associated Structural Transition', Journal of Physical Chemistry Letters, vol. 8, pp. 3249 - 3255,

Terrett R; Stranger R; Frankcombe T; Pace RJ, 2017, 'Vibrational intensities in the mobile block Hessian approximation', Physical Chemistry Chemical Physics, vol. 19, pp. 6654 - 6664,

Dong W; Chen D; Hu W; Frankcombe TJ; Chen H; Zhou C; Fu Z; Wei X; Xu Z; Liu Z, 2017, 'Colossal permittivity behavior and its origin in rutile (Mg 1/3 Ta 2/3 ) x Ti 1-x O 2', Scientific Reports, vol. 7,

Terrett R; Frankcombe T; Pace R; Stranger R, 2016, 'Effect of concomitant oxidation and deprotonation of hydrated Mn centres in rationalising the FTIR difference silence of D1-Asp170 in Photosystem II', Journal of Inorganic Biochemistry, vol. 155, pp. 101 - 104,

Liu Y; Frankcombe TJ; Schmidt TW, 2016, 'Chemical bonding motifs from a tiling of the many-electron wavefunction', Physical Chemistry Chemical Physics, vol. 18, pp. 13385 - 13394,

Chuah WY; Frankcombe TJ, 2016, 'Deprotonation of Water Ligands in V, Cr, Mn, Fe, and Co Complexes Reduces Oxidation-Driven Carboxylate Ligand Frequency Shifts', Journal of Physical Chemistry B, vol. 120, pp. 2225 - 2233,

Reimers JR; Biczysko M; Bruce D; Coker DF; Frankcombe TJ; Hashimoto H; Hauer J; Jankowiak R; Kramer T; Linnanto J, 2016, 'Challenges facing an understanding of the nature of low-energy excited states in photosynthesis', Biochimica et Biophysica Acta - Bioenergetics, vol. 1857, pp. 1627 - 1640,

Chuah WY; Stranger R; Pace RJ; Krausz E; Frankcombe TJ, 2016, 'Deprotonation of Water/Hydroxo Ligands in Clusters Mimicking the Water Oxidizing Complex of PSII and Its Effect on the Vibrational Frequencies of Ligated Carboxylate Groups', Journal of Physical Chemistry B, vol. 120, pp. 377 - 385,

Nihill KJ; Hund ZM; Muzas A; Díaz C; Del Cueto M; Frankcombe T; Plymale NT; Lewis NS; Martín F; Sibener SJ, 2016, 'Experimental and theoretical study of rotationally inelastic diffraction of H2(D2) from methyl-terminated Si(111)', Journal of Chemical Physics, vol. 145, pp. 084705-1 - 084705-12,

Lau K; Barlow A; Moxey GJ; Li Q; Liu Y; Humphrey MG; Cifuentes MP; Frankcombe TJ; Stranger R, 2015, 'Large electric-field-induced strain in centrosymmetric crystals of a dipolar ruthenium alkynyl complex', Physical Chemistry Chemical Physics, vol. 17, pp. 10781 - 10785,

Frankcombe TJ, 2015, 'Explicit calculation of the excited electronic states of the photosystem II reaction centre', Physical Chemistry Chemical Physics, vol. 17, pp. 3295 - 3302,

Bernert T; Krech D; Kockelmann W; Felderhoff M; Frankcombe TJ; Weidenthaler C, 2015, 'Crystal Structure Relation between Tetragonal and Orthorhombic CsAlD4: DFT and Time-of-Flight Neutron Powder Diffraction Studies', European Journal of Inorganic Chemistry, vol. 2015, pp. 5545 - 5550,

D'Arcy JH; Jordan MJT; Frankcombe TJ; Collins MA, 2015, 'H2 Adsorption in a Porous Crystal: Accurate First-Principles Quantum Simulation', Journal of Physical Chemistry A, vol. 119, pp. 12166 - 12181,

Frankcombe TJ, 2014, 'DFT study of spin states on bare and partially hydrogenated Si(111) and Si(100) surfaces', Journal of Physical Chemistry C, vol. 118, pp. 26926 - 26930,

Frankcombe TJ, 2014, 'Using Hessian update formulae to construct modified Shepard interpolated potential energy surfaces: Application to vibrating surface atoms', Journal of Chemical Physics, vol. 140,

Chuah WY; Stranger R; Pace RJ; Krausz E; Frankcombe TJ, 2014, 'Ab initio modeling of the effect of oxidation coupled with HnO deprotonation on carboxylate ligands in Mn/Ca clusters', Journal of Physical Chemistry B, vol. 118, pp. 3553 - 3558,

Hu W; Liu Y; Withers RL; Frankcombe TJ; Norén L; Snashall A; Kitchin M; Smith P; Schiemer J; Gong B, 2013, 'Electron-pinned defect-dipoles for high-performance colossal permittivity materials', Nature Materials,

Koch W; Frankcombe TJ, 2013, 'Basis expansion leaping: A new method to solve the time-dependent schrödinger equation for molecular quantum dynamics', Physical Review Letters, vol. 110,

Frankcombe TJ, 2013, 'Catalyzed rehydrogenation of NaAlH4: Ti and friends are active on NaH surfaces; Pt and friends are not', Journal of Physical Chemistry C, vol. 117, pp. 8150 - 8155,

Frankcombe TJ; Collins MA; Zhang DH, 2012, 'Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity', Journal of Chemical Physics, vol. 137,

Frankcombe TJ; Andersson S, 2012, 'An adiabatic capture theory and quasiclassical trajectory study of C + NO and O + CN on the 2A′, 2A″, and 4A″ potential energy surfaces', Journal of Physical Chemistry A, vol. 116, pp. 4705 - 4711,

Frankcombe TJ; Collins MA, 2012, 'Growing fragmented potentials for gas-surface reactions: The reaction between hydrogen atoms and hydrogen-terminated silicon (111)', Journal of Physical Chemistry C, vol. 116, pp. 7793 - 7802,

Frankcombe TJ, 2012, 'Proposed mechanisms for the catalytic activity of Ti in NaAlH 4', Chemical Reviews, vol. 112, pp. 2164 - 2178,

Frankcombe TJ, 2012, 'A comment on "prediction of crystal structure, lattice dynamical, and mechanical properties of CaB2H2" by Vajeeston et al., Int J Hydrogen Energy 36 (2011) 10149-10158', International Journal of Hydrogen Energy, vol. 37, pp. 2709 - 2710,

Frankcombe TJ; Kroes GJ, 2011, 'A new method for screening potential sII and sH hydrogen clathrate hydrate promoters with model potentials', Physical Chemistry Chemical Physics, vol. 13, pp. 13410 - 13420,

Frankcombe TJ; Collins MA, 2011, 'Potential energy surfaces for gas-surface reactions', Physical Chemistry Chemical Physics, vol. 13, pp. 8379 - 8391,

Frankcombe TJ; McNeil SD; Nyman G, 2011, 'N + CN → C + N 2 : A global potential energy surface, entrance channel recrossing and the applicability of capture theory', Chemical Physics Letters, vol. 514, pp. 40 - 43,

Frankcombe TJ; Collins MA; Worth GA, 2010, 'Converged quantum dynamics with modified Shepard interpolation and Gaussian wave packets', Chemical Physics Letters, vol. 489, pp. 242 - 247,

Frankcombe TJ, 2010, 'Calcium borohydride for hydrogen storage: A computational study of Ca(BH4)2 crystal structures and the CaB2H x intermediate', Journal of Physical Chemistry C, vol. 114, pp. 9503 - 9509,

Le HA; Frankcombe TJ; Collins MA, 2010, 'Reaction dynamics of H3+ + CO on an interpolated potential energy surface', Journal of Physical Chemistry A, vol. 114, pp. 10783 - 10788,

Frankcombe TJ; Smith SC, 2009, 'Numerical solution methods for large, difficult kinetic master equations', Theoretical Chemistry Accounts, vol. 124, pp. 303 - 317,

Ramazani S; Frankcombe TJ; Andersson S; Collins MA, 2009, 'The dynamics of the H2 + CO+ reaction on an interpolated potential energy surface', Journal of Chemical Physics, vol. 130,

Frankcombe TJ, 2009, 'Spin state splitting in carbon gasification models', Journal of Physical Chemistry A, vol. 113, pp. 3299 - 3302,

Frankcombe TJ, 2008, 'OH-initiated oxidation of toluene. 3. Low-energy routes to cresol and oxoheptadienal', Journal of Physical Chemistry A, vol. 112, pp. 1572 - 1575,

Frankcombe TJ; Nyman G, 2008, 'Statistical modelling of NH+/ND+ + H 2/HD/D2 branching ratios', Physical Chemistry Chemical Physics, vol. 10, pp. 3000 - 3013,

Marashdeh A; Frankcombe TJ, 2008, 'Ca (Al H4)2, CaAl H5, and Ca H2 +6LiB H4: Calculated dehydrogenation enthalpy, including zero point energy, and the structure of the phonon spectra', Journal of Chemical Physics, vol. 128,

Frankcombe TJ; Smith SC, 2007, 'OH-initiated oxidation of toluene. 1. Quantum chemistry investigation of the reaction path', Journal of Physical Chemistry A, vol. 111, pp. 3686 - 3690,

Frankcombe TJ; Smith SC, 2007, 'OH-initiated oxidation of toluene. 2. Master equation simulation of toluene oxide isomerization', Journal of Physical Chemistry A, vol. 111, pp. 3691 - 3696,

Frankcombe TJ, 2007, 'The importance of vibrations in modelling complex metal hydrides', Journal of Alloys and Compounds, vol. 446-447, pp. 455 - 458,

Frankcombe TJ; Nyman G, 2007, 'Adiabatic capture theory applied to N + NH → N2 + H at low temperature', Journal of Physical Chemistry A, vol. 111, pp. 13163 - 13167,

Frankcombe TJ; Kroes GJ, 2007, 'Molecular dynamics simulations of type-sII hydrogen clathrate hydrate close to equilibrium conditions', Journal of Physical Chemistry C, vol. 111, pp. 13044 - 13052,

Frankcombe TJ; Løvvik OM, 2006, 'The crystal structure and surface energy of NaAlH4: A comparison of DFT methodologies', Journal of Physical Chemistry B, vol. 110, pp. 622 - 630,

Weidenthaler C; Frankcombe TJ; Felderhoff M, 2006, 'First crystal structure studies of CaAlH5', Inorganic Chemistry, vol. 45, pp. 3849 - 3851,

Frankcombe TJ; Kroes GJ, 2006, 'Quasiharmonic approximation applied to LiBH4 and its decomposition products', Physical Review B - Condensed Matter and Materials Physics, vol. 73,

Frankcombe TJ; Kroes GJ, 2006, 'The H-D isotope effect in the stability of lithium alanate', Chemical Physics Letters, vol. 423, pp. 102 - 105,

Frankcombe TJ, 2006, 'A computational study of the pyrrole⋯CO and pyridine⋯CO complexes', Journal of Molecular Structure: THEOCHEM, vol. 775, pp. 107 - 111,

Frankcombe TJ; Kroes GJ; Choly NI; Kaxiras E, 2005, 'Orbital-free density functional theory applied to NaAlH 4', Journal of Physical Chemistry B, vol. 109, pp. 16554 - 16562,

Frankcombe TJ; Kroes GJ; Züttel A, 2005, 'Theoretical calculation of the energy of formation of LiBH4', Chemical Physics Letters, vol. 405, pp. 73 - 78,

Frankcombe TJ; Smith SC, 2004, 'On the microscopic mechanism of carbon gasification: A theoretical study', Carbon, vol. 42, pp. 2921 - 2928,

Frankcombe TJ; Smith SC, 2003, 'Fast, scalable master equation solution algorithms. III. Direct time propagation accelerated by a diffusion approximation preconditioned iterative solver', Journal of Chemical Physics, vol. 119, pp. 12729 - 12740,

Frankcombe TJ; Smith SC, 2003, 'Fast, scalable master equation solution algorithms. IV. Lanczos iteration with diffusion approximation preconditioned iterative inversion', Journal of Chemical Physics, vol. 119, pp. 12741 - 12748,

Frankcombe TJ; Smith SC, 2003, 'Selecting methods to solve multi-well master equations', JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, vol. 2, pp. 179 - 191,

Frankcombe TJ; Bhatia SK; Smith SC, 2002, 'Ab initio modelling of basal plane oxidation of graphenes and implications for modelling char combustion', Carbon, vol. 40, pp. 2341 - 2349,

Frankcombe TJ; Smith SC, 2002, 'Time-dependent master equation simulation of complex elementary reactions in combustion: Application to the reaction of 1CH2 with C2H2 from 300–2000 K', Faraday Discussions, vol. 119, pp. 159 - 171,

Frankcombe T; Smith S, 2002, 'Progress toward calculation of carbon gasification thermal rate constants.', ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 224, pp. U557 - U557

Frankcombe TJ; Smith SC, 2001, 'Time evolution in the unimolecular master equation at low temperatures: Full spectral solution with scalable iterative methods and high precision', Computer Physics Communications, vol. 141, pp. 39 - 54,

Frankcombe TJ; Smith SC, 2000, 'Solving the Unimolecular Master Equation with a Weighted Subspace Projection Method', Journal of Computational Chemistry, vol. 21, pp. 592 - 606,<592::AID-JCC2>3.0.CO;2-2

Frankcombe TJ; Smith SC; Gates KE; Robertson SH, 2000, 'A master equation model for bimolecular reaction via multi-well isomerizing intermediates', Physical Chemistry Chemical Physics, vol. 2, pp. 793 - 803,

Frankcombe TJ; Stranger R; Schranz HW, 1998, 'The intermolecular potential energy surface of CO2-Ar and its effect on collisional energy transfer', INTERNET JOURNAL OF CHEMISTRY, vol. 1, pp. CP1 - U25

Dong W; Cortie D; Lu T; Sun Q; Narayanan N; Hu W; Jacob L; Li Q; Yu D; Chen H, 'Collective nonlinear electric polarization via defect-driven local symmetry breaking', Materials Horizons,

Liu Y; Kilby P; Frankcombe TJ; Schmidt TW, 'Electronic transitions of molecules: vibrating Lewis structures', Chemical Science, vol. 10, pp. 6809 - 6814,

Conference Papers

Díaz C; Muzas AS; Del Cueto M; Frankcombe TJ; Martín F; Hund ZM; Nihill KJ; Sibener SJ, 2015, 'Understanding the rotational excitation in scattering of D2 from CH3-Si(111)', in Journal of Physics: Conference Series, presented at ,