Dr Terry Frankcombe


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


Terry completed his 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. He 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). Terry was appointed as a Senior Lecturer at PEMS in 2015. He also held the position of Associate Director of the National Youth Science Forum (a non-research position) from December 2010 to March 2011.

Journal articles

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, 10.1016/j.carbon.2018.09.086

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, 10.1002/kin.21157

Liu Y; Kilby P; Frankcombe TJ; Schmidt TW, 2018, 'Calculating curly arrows from ab initio wavefunctions', Nature Communications, vol. 9, 10.1038/s41467-018-03860-2

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, 10.1063/1.5046643

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, 10.1002/smll.201803233

Sun Q; Zhang S; Cortie D; Langley J; Cox N; Frankcombe TJ; Gao J; Chen H; Withers RL; Kremer F, 2018, 'Highly Efficient Visible Light Catalysts Driven by Ti3+-VO-2Ti4+-N3− Defect Clusters', ChemNanoMat, 10.1002/cnma.201800400

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, 10.1002/adma.201605123

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, 10.1039/c6ta08337d

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 TiO2Nanocrystals under High Pressure', Crystal Growth and Design, vol. 17, pp. 2529 - 2535, 10.1021/acs.cgd.7b00055

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, 10.1021/acs.jpclett.7b01384

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, 10.1039/c6cp07498g

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 (Mg1/3Ta2/3)xTi1-xO2', Scientific Reports, vol. 7, 10.1038/s41598-017-08992-x

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, 10.1016/j.jinorgbio.2015.11.023

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, 10.1039/c6cp01188h

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, 10.1021/acs.jpcb.6b00168

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, 10.1016/j.bbabio.2016.06.010

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, 10.1021/acs.jpcb.5b09987

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, 10.1063/1.4961257

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, 10.1039/c5cp00528k

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, 10.1039/c4cp04468a

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, 10.1002/ejic.201500841

D'Arcy JH; Jordan MJT; Frankcombe TJ; Collins MA, 2015, 'H2Adsorption in a Porous Crystal: Accurate First-Principles Quantum Simulation', Journal of Physical Chemistry A, vol. 119, pp. 12166 - 12181, 10.1021/acs.jpca.5b06074

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, 10.1021/jp509863t

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, 10.1063/1.4868637

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, 10.1021/jp500362q

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, 10.1038/nmat3691

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, 10.1103/PhysRevLett.110.263202

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, 10.1021/jp311478y

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, 10.1063/1.4757149

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, 10.1021/jp3018869

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, 10.1021/jp212409e

Frankcombe TJ, 2012, 'Proposed mechanisms for the catalytic activity of Ti in NaAlH4', Chemical Reviews, vol. 112, pp. 2164 - 2178, 10.1021/cr2001838

Frankcombe TJ, 2012, 'A comment on "prediction of crystal structure, lattice dynamical, and mechanical properties of CaB 2H 2" by Vajeeston et al., Int J Hydrogen Energy 36 (2011) 10149-10158', International Journal of Hydrogen Energy, vol. 37, pp. 2709 - 2710, 10.1016/j.ijhydene.2011.10.121

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, 10.1039/c0cp02702b

Frankcombe TJ; Collins MA, 2011, 'Potential energy surfaces for gas-surface reactions', Physical Chemistry Chemical Physics, vol. 13, pp. 8379 - 8391, 10.1039/c0cp01843k

Frankcombe TJ; McNeil SD; Nyman G, 2011, 'N + CN → C + N2: A global potential energy surface, entrance channel recrossing and the applicability of capture theory', Chemical Physics Letters, vol. 514, pp. 40 - 43, 10.1016/j.cplett.2011.08.047

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, 10.1016/j.cplett.2010.02.068

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, 10.1021/jp1014109

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, 10.1021/jp1060182

Frankcombe TJ; Smith SC, 2009, 'Numerical solution methods for large, difficult kinetic master equations', Theoretical Chemistry Accounts, vol. 124, pp. 303 - 317, 10.1007/s00214-009-0623-z

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, 10.1063/1.3156805

Frankcombe TJ, 2009, 'Spin state splitting in carbon gasification models', Journal of Physical Chemistry A, vol. 113, pp. 3299 - 3302, 10.1021/jp900415j

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, 10.1021/jp710446r

Frankcombe TJ; Nyman G, 2008, 'Statistical modelling of NH+/ND++ H2/HD/D2branching ratios', Physical Chemistry Chemical Physics, vol. 10, pp. 3000 - 3013, 10.1039/b801384e

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, 10.1063/1.2937917

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, 10.1021/jp067112i

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, 10.1021/jp067113a

Frankcombe TJ, 2007, 'The importance of vibrations in modelling complex metal hydrides', Journal of Alloys and Compounds, vol. 446-447, pp. 455 - 458, 10.1016/j.jallcom.2007.01.050

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, 10.1021/jp076422d

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, 10.1021/jp071006e

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, 10.1021/jp054682u

Weidenthaler C; Frankcombe TJ; Felderhoff M, 2006, 'First crystal structure studies of CaAlH5', Inorganic Chemistry, vol. 45, pp. 3849 - 3851, 10.1021/ic0602042

Frankcombe TJ; Kroes GJ, 2006, 'Quasiharmonic approximation applied to LiBH4 and its decomposition products', Physical Review B - Condensed Matter and Materials Physics, vol. 73, 10.1103/PhysRevB.73.174302

Frankcombe TJ; Kroes GJ, 2006, 'The H-D isotope effect in the stability of lithium alanate', Chemical Physics Letters, vol. 423, pp. 102 - 105, 10.1016/j.cplett.2006.03.058

Frankcombe TJ, 2006, 'A computational study of the pyrrole⋯CO and pyridine⋯CO complexes', Journal of Molecular Structure: THEOCHEM, vol. 775, pp. 107 - 111, 10.1016/j.theochem.2006.08.023

Frankcombe TJ; Kroes GJ; Choly NI; Kaxiras E, 2005, 'Orbital-free density functional theory applied to NaAlH4', Journal of Physical Chemistry B, vol. 109, pp. 16554 - 16562, 10.1021/jp050191y

Frankcombe TJ; Kroes GJ; Züttel A, 2005, 'Theoretical calculation of the energy of formation of LiBH4', Chemical Physics Letters, vol. 405, pp. 73 - 78, 10.1016/j.cplett.2005.02.017

Frankcombe TJ; Smith SC, 2004, 'On the microscopic mechanism of carbon gasification: A theoretical study', Carbon, vol. 42, pp. 2921 - 2928, 10.1016/j.carbon.2004.07.002

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, 10.1063/1.1628213

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, 10.1063/1.1628214

Frankcombe TJ; Smith SC, 2003, 'Selecting methods to solve multi-well master equations', JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, vol. 2, pp. 179 - 191, 10.1142/S0219633603000483

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, 10.1016/S0008-6223(02)00147-1

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, 10.1039/b102562g

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, 10.1016/S0010-4655(01)00298-3

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, 10.1002/(SICI)1096-987X(200006)21:8<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, 10.1039/a908180a

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

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 D2from CH3-Si(111)', in Journal of Physics: Conference Series, presented at , 10.1088/1742-6596/635/3/032007