Associate Professor Terry Frankcombe

Deputy Head of School (Research)


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

Liu Y; Kilby P; Frankcombe TJ; Schmidt TW, 2020, 'The electronic structure of benzene from a tiling of the correlated 126-dimensional wavefunction', Nature Communications, vol. 11, pp. 1210,

Sun Q; Zhao C; Frankcombe TJ; Liu H; Liu Y, 2020, 'Heterogeneous photocatalytic decomposition of per- and poly-fluoroalkyl substances: A review', Critical Reviews in Environmental Science and Technology, vol. 50, pp. 523 - 547,

Mai H; Lu T; Sun Q; Elliman RG; Kremer F; Duong T; Catchpole K; Li Q; Yi Z; Frankcombe TJ; Liu Y, 2020, 'High performance bulk photovoltaics in narrow-bandgap centrosymmetric ultrathin films', Materials Horizons, vol. 7, pp. 898 - 904,

Dhiman R; Pen S; Chandrakumar PK; Frankcombe TJ; Day AI, 2020, 'Glycoluril derived cucurbituril analogues and the emergence of the most recent example: Tiarauril', Chemical Communications, vol. 56, pp. 2529 - 2537,

Liu Y; Frankcombe TJ; Schmidt TW, 2020, 'Visualizing the 30-Dimensional Antisymmetrized Electronic Structure of Water: The Emergence of Lone Pairs', Journal of Physical Chemistry Letters, vol. 11, pp. 735 - 739,

Liu Y; Frankcombe TJ; Schmidt TW, 2020, 'Electronic Wavefunction Tiles', Australian Journal of Chemistry,

Dong W; Cortie D; Lu T; Sun Q; Narayanan N; Hu W; Jacob L; Li Q; Yu D; Chen H; Chen A; Wei X; Wang G; Humphrey MG; Frankcombe TJ; Liu Y, 2019, 'Collective nonlinear electric polarization: Via defect-driven local symmetry breaking', Materials Horizons, vol. 6, pp. 1717 - 1725,

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; Zhang S; Cortie D; Langley J; Cox N; Frankcombe TJ; Gao J; Chen H; Withers RL; Kremer F; Yu D; Brink F; Shi W; Liu Y, 2019, 'Highly Efficient Visible Light Catalysts Driven by Ti3+-VO-2Ti4+-N3− Defect Clusters', ChemNanoMat, vol. 5, pp. 169 - 174,

Ashfold M; Bender J; Beratan DN; Bradforth S; Cina J; Datta A; Dawlaty J; Dill R; Dodin A; Duchi M; Estergreen L; Fleming G; Frankcombe T; Gate G; Gessner O; Ginsberg N; Grieco C; Haggmark M; Hammes-Schiffer S; Huxter V; Kellogg M; Korovina N; Lee Y; Mahl J; Morenz K; Ogilvie J; Oliver TAA; Penfold T; Persson P; Schwartz B; Son M; Stavros V; Steen C; Thompson M; Wasielewski M; Weiss E; Woolley J, 2019, 'Photo-induced electron transfer: General discussion', Faraday Discussions, vol. 216, pp. 434 - 459,

Liu Y; Kilby P; Frankcombe TJ; Schmidt TW, 2019, 'Electronic transitions of molecules: Vibrating Lewis structures', Chemical Science, vol. 10, pp. 6809 - 6814,

Del Cueto M; Muzas AS; Frankcombe TJ; Martín F; Diáz C, 2019, 'Prominent out-of-plane diffraction in helium scattering from a methyl-terminated Si(111) surface', Physical Chemistry Chemical Physics, vol. 21, pp. 15879 - 15887,

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

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,

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,

Timmers H, 2018, 'X-ray absorption fine structure of carboxyl and other adventitious moieties attached to copper-supported graphene', Carbon, vol. 141, pp. 457 - 466,

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,

Dong W; Chen D; Hu W; Frankcombe TJ; Chen H; Zhou C; Fu Z; Wei X; Xu Z; Liu Z; Li Y; Liu Y, 2017, 'Colossal permittivity behavior and its origin in rutile (Mg1/3Ta2/3)xTi1-xO2', Scientific Reports, vol. 7,

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

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

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; Hu W; Frankcombe TJ; Chen D; Zhou C; Fu Z; Cândido L; Hai G; Chen H; Li Y; Withers RL; Liu 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,

Reimers JR; Biczysko M; Bruce D; Coker DF; Frankcombe TJ; Hashimoto H; Hauer J; Jankowiak R; Kramer T; Linnanto J; Mamedov F; Müh F; Rätsep M; Renger T; Styring S; Wan J; Wang Z; Wang-Otomo ZY; Weng YX; Yang C; Zhang JP; Freiberg A; Krausz E, 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,

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,

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,

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,

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,

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,

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,

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,

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,

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,

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,

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,

Hu W; Liu Y; Withers RL; Frankcombe TJ; Norén L; Snashall A; Kitchin M; Smith P; Gong B; Chen H; Schiemer J; Brink F; Wong-Leung J, 2013, 'Electron-pinned defect-dipoles for high-performance colossal permittivity materials', Nature Materials, vol. 12, pp. 821 - 826,

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

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,

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, 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,

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