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Associate Professor Terry Frankcombe

Associate Professor Terry Frankcombe

Associate Professor
¶¶Òõ¶ÌÊÓƵ
School of Science

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 t.frankcombe@adfa.edu.au.


Dr Terry Frankcombe is an Associate Professor in the School of Science at ¶¶Òõ¶ÌÊÓƵ.

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. I also collaborate 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 .

Mobile
0417163509
Phone
+61 2 5114 5024
Location
Room 135 PEMS South (Bldg 26) School of Science, ¶¶Òõ¶ÌÊÓƵ, Australian Defence Force Academy, PO Box 7916, Canberra BC ACT 2610, AUSTRALIA
  • Book Chapters | 2024
    Frankcombe TJ; Schmidt TW, 2024, 'Valence Bond Motifs from Wave Function Tesselation', in Comprehensive Computational Chemistry, Elsevier, pp. 652 - 661,
    Book Chapters | 2023
    Frankcombe TJ; Schmidt TW, 2023, 'Valence Bond Motifs from Wave Function Tesselation', in Comprehensive Computational Chemistry, First Edition: Volume 1-4, pp. V1-652-V1-661,
    Book Chapters | 2019
    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
    Book Chapters | 2019
    Smith SC; Frankcombe TJ, 2019, 'Numerical methods', in Unimolecular Kinetics - Parts 2 and 3: Collisional Energy Transfer and The Master Equation, Elsevier, pp. 363 - 408,
  • Journal articles | 2024
    Ghose KK; Liu Y; Frankcombe TJ, 2024, 'High-temperature reduction thermochemistry of SrVO3−δ ', JPhys Energy, 6,
    Journal articles | 2023
    Frankcombe TJ; Liu Y, 2023, 'Interpretation of Oxygen 1s X-ray Photoelectron Spectroscopy of ZnO', Chemistry of Materials, 35, pp. 5468 - 5474,
    Journal articles | 2023
    Ghose K; Brown J; Frankcombe T; Page A; Bayon A, 2023, 'Density functional theory modeling of critical properties of perovskite oxides for water splitting applications', WIREs Energy and Environment, 12,
    Journal articles | 2023
    Ghose KK; Liu Y; Frankcombe TJ, 2023, 'Comparative first-principles structural and vibrational properties of rutile and anatase TiO2', Journal of Physics Condensed Matter, 35,
    Journal articles | 2023
    Tang C; Permude P; Fei S; Frankcombe TJ; Smith SC; Liu Y, 2023, 'Critical dehydrogenation steps of perhydro-N-ethylcarbazole on Ru(0001) surface', Computational Materials Science, 229,
    Journal articles | 2023
    Terrett RNL; Frankcombe TJ, 2023, 'Reactive Bimetallic Nanostructures Based on Triply Periodic Minimal Surfaces: A Molecular Dynamics Study toward the Limits of Performance', ACS Applied Materials and Interfaces, 15, pp. 21364 - 21374,
    Journal articles | 2022
    Liu Y; Frankcombe TJ; Schmidt TW, 2022, 'The Hitchhiker's Guide to the Wave Function', Journal of Physical Chemistry A, 126, pp. 979 - 991,
    Journal articles | 2022
    Nekouei F; Wen X; Zheng Z; Sun Q; Lu T; Orton H; Kremer F; Nekouei S; Yuan T; Abdelkader EH; Liu B; Tricoli A; Otting G; Liu Z; Frankcombe T; Liu Y, 2022, 'InOOH-mediated intergrown heterojunctions for enhanced photocatalytic Performance: Assembly and interfacial charge carrier transferring', Chemical Engineering Journal, 442, pp. 136355,
    Journal articles | 2022
    Terrett RNL; Frankcombe TJ, 2022, 'The role of interlayer gases and surface asperities in compression-induced intermetallic formation in Ni/Al nanocomposites', Physical Chemistry Chemical Physics, 24, pp. 2909 - 2924,
    Journal articles | 2021
    Jiang M; Hu W; Jacob L; Sun Q; Cox N; Kim D; Tian Y; Zhao L; Liu Y; Jin L; Xu Z; Liu P; Zhao G; Wang J; Svirskas Å ; Banys JR; Park CH; Frankcombe TJ; Wei X; Liu Y, 2021, 'Hole-pinned defect clusters for a large dielectric constant up to GHz in Zinc and niobium codoped rutile SnO2', ACS Applied Materials and Interfaces, 13, pp. 54124 - 54132,
    Journal articles | 2021
    Liu J; Jacob L; Langley J; Fu Z; Cao X; Ta S; Chen H; Svirskas Ŝ; Banys JR; Wei X; Cox N; Frankcombe TJ; Liu Y, 2021, 'Microwave Dielectric Materials with Defect-Dipole Clusters Induced Colossal Permittivity and Ultra-low Loss', ACS Applied Electronic Materials, 3, pp. 5015 - 5022,
    Journal articles | 2021
    Lu T; Cortie D; Li ZX; Narayanan N; Liu Z; Sun Q; Frankcombe TJ; McIntyre GJ; Yu D; Liu Y, 2021, 'Role of A-Site Molecular Ions in the Polar Functionality of Metal–Organic Framework Perovskites', Chemistry of Materials, 33, pp. 9666 - 9676,
    Journal articles | 2021
    Mai H; Lu T; Sun Q; Langley J; Cox N; Kremer F; Duong T; Catchpole K; Chen H; Yi Z; Frankcombe TJ; Liu Y, 2021, 'Defect engineering for creating and enhancing bulk photovoltaic effect in centrosymmetric materials', Journal of Materials Chemistry A, 9, pp. 13182 - 13191,
    Journal articles | 2021
    Salmeia KA; Dolabella S; Parida D; Frankcombe TJ; Afaneh AT; Cordova KE; Al-Maythalony B; Zhao S; Civioc R; Marashdeh A; Spingler B; Frison R; Neels A, 2021, 'Robust Barium Phosphonate Metal-Organic Frameworks Synthesized under Aqueous Conditions', ACS Materials Letters, 3, pp. 1010 - 1015,
    Journal articles | 2020
    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, 56, pp. 2529 - 2537,
    Journal articles | 2020
    Liu Y; Frankcombe TJ; Schmidt TW, 2020, 'Electronic Wavefunction Tiles', Australian Journal of Chemistry, 73, pp. 757 - 766,
    Journal articles | 2020
    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, 11, pp. 735 - 739,
    Journal articles | 2020
    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, 11, pp. 1210,
    Journal articles | 2020
    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, 7, pp. 898 - 904,
    Journal articles | 2020
    Sun Q; Huston LQ; Tang C; Wei L; Sheppard LR; Chen H; Frankcombe TJ; Bradby JE; Liu Y, 2020, 'Chemical Synthesis and High-Pressure Reaction of Nb5+Monodoped Rutile TiO2Nanocrystals', Journal of Physical Chemistry C, 124, pp. 12808 - 12815,
    Journal articles | 2020
    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, 50, pp. 523 - 547,
    Journal articles | 2019
    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, 216, pp. 434 - 459,
    Journal articles | 2019
    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, 21, pp. 15879 - 15887,
    Journal articles | 2019
    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, 6, pp. 1717 - 1725,
    Journal articles | 2019
    Liu Y; Frankcombe T; Schmidt T, 2019, 'The Electronic Structure of Water: Pulling Rabbit-Ears out of a Wave Function', ,
    Journal articles | 2019
    Liu Y; Frankcombe TJ; Schmidt T, 2019, 'The Electronic Structure of Water: Pulling Rabbit-Ears out of a Wave Function', ,
    Journal articles | 2019
    Liu Y; Kilby P; Frankcombe T; Schmidt T, 2019, 'Electronic Transitions of Molecules: Vibrating Lewis Structures', ,
    Journal articles | 2019
    Liu Y; Kilby P; Frankcombe TJ; Schmidt T, 2019, 'Electronic Transitions of Molecules: Vibrating Lewis Structures', ,
    Journal articles | 2019
    Liu Y; Kilby P; Frankcombe TJ; Schmidt TW, 2019, 'Electronic transitions of molecules: Vibrating Lewis structures', Chemical Science, 10, pp. 6809 - 6814,
    Journal articles | 2019
    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, 150, pp. 144112,
    Journal articles | 2019
    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, 5, pp. 169 - 174,
    Journal articles | 2018
    Frankcombe TJ, 2018, 'Interpolating DFT Data for 15D Modeling of Methane Dissociation on an fcc Metal', International Journal of Chemical Kinetics, 50, pp. 285 - 293,
    Journal articles | 2018
    Liu Y; Kilby P; Frankcombe TJ; Schmidt TW, 2018, 'Calculating curly arrows from ab initio wavefunctions', Nature Communications, 9, pp. 1436,
    Journal articles | 2018
    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, 14,
    Journal articles | 2018
    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, 149, pp. 134113,
    Journal articles | 2018
    Timmers H; Frankcombe T, 2018, 'X-ray absorption fine structure of carboxyl and other adventitious moieties attached to copper-supported graphene', Carbon, 141, pp. 457 - 466,
    Journal articles | 2017
    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, 7, pp. 9950,
    Journal articles | 2017
    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, 5, pp. 5436 - 5441,
    Journal articles | 2017
    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, 29,
    Journal articles | 2017
    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, 17, pp. 2529 - 2535,
    Journal articles | 2017
    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, 8, pp. 3249 - 3255,
    Journal articles | 2017
    Terrett R; Stranger R; Frankcombe T; Pace RJ, 2017, 'Vibrational intensities in the mobile block Hessian approximation', Physical Chemistry Chemical Physics, 19, pp. 6654 - 6664,
    Journal articles | 2016
    Bernert T; Krech D; Kockelmann W; Felderhoff M; Frankcombe TJ; Weidenthaler C, 2016, 'ChemInform Abstract: Crystal Structure Relation Between Tetragonal and Orthorhombic CsAlD4: DFT and Timeâ€ofâ€Flight Neutron Powder Diffraction Studies.', ChemInform, 47,
    Journal articles | 2016
    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, 120, pp. 2225 - 2233,
    Journal articles | 2016
    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, 120, pp. 377 - 385,
    Journal articles | 2016
    Liu Y; Frankcombe TJ; Schmidt TW, 2016, 'Chemical bonding motifs from a tiling of the many-electron wavefunction', Physical Chemistry Chemical Physics, 18, pp. 13385 - 13394,
    Journal articles | 2016
    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, 145, pp. 084705-1 - 084705-12,
    Journal articles | 2016
    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, 1857, pp. 1627 - 1640,
    Journal articles | 2016
    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, 155, pp. 101 - 104,
    Journal articles | 2015
    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, 2015, pp. 5545 - 5550,
    Journal articles | 2015
    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, 119, pp. 12166 - 12181,
    Journal articles | 2015
    Frankcombe TJ, 2015, 'Explicit calculation of the excited electronic states of the photosystem II reaction centre', Physical Chemistry Chemical Physics, 17, pp. 3295 - 3302,
    Journal articles | 2015
    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, 17, pp. 10781 - 10785,
    Journal articles | 2014
    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, 118, pp. 3553 - 3558,
    Journal articles | 2014
    Frankcombe TJ, 2014, 'DFT study of spin states on bare and partially hydrogenated Si(111) and Si(100) surfaces', Journal of Physical Chemistry C, 118, pp. 26926 - 26930,
    Journal articles | 2014
    Frankcombe TJ, 2014, 'Using Hessian update formulae to construct modified Shepard interpolated potential energy surfaces: Application to vibrating surface atoms', Journal of Chemical Physics, 140,
    Journal articles | 2013
    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, 117, pp. 8150 - 8155,
    Journal articles | 2013
    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, 12, pp. 821 - 826,
    Journal articles | 2013
    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, 110,
    Journal articles | 2012
    Frankcombe TJ; Andersson S, 2012, 'An adiabatic capture theory and quasiclassical trajectory study of C + NO and O + CN on the 2´¡â€², 2A″, and 4A″ potential energy surfaces', Journal of Physical Chemistry A, 116, pp. 4705 - 4711,
    Journal articles | 2012
    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, 137,
    Journal articles | 2012
    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, 116, pp. 7793 - 7802,
    Journal articles | 2012
    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, 37, pp. 2709 - 2710,
    Journal articles | 2012
    Frankcombe TJ, 2012, 'ChemInform Abstract: Proposed Mechanisms for the Catalytic Activity of Ti in NaAlH4', ChemInform, 43,
    Journal articles | 2012
    Frankcombe TJ, 2012, 'Proposed mechanisms for the catalytic activity of Ti in NaAlH 4', Chemical Reviews, 112, pp. 2164 - 2178,
    Journal articles | 2011
    Frankcombe TJ; Collins MA, 2011, 'Potential energy surfaces for gas-surface reactions', Physical Chemistry Chemical Physics, 13, pp. 8379 - 8391,
    Journal articles | 2011
    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, 13, pp. 13410 - 13420,
    Journal articles | 2011
    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, 514, pp. 40 - 43,
    Journal articles | 2010
    Frankcombe TJ; Collins MA; Worth GA, 2010, 'Converged quantum dynamics with modified Shepard interpolation and Gaussian wave packets', Chemical Physics Letters, 489, pp. 242 - 247,
    Journal articles | 2010
    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, 114, pp. 9503 - 9509,
    Journal articles | 2010
    Le HA; Frankcombe TJ; Collins MA, 2010, 'Reaction dynamics of H3+ + CO on an interpolated potential energy surface', Journal of Physical Chemistry A, 114, pp. 10783 - 10788,
    Journal articles | 2009
    Frankcombe TJ; Smith SC, 2009, 'Numerical solution methods for large, difficult kinetic master equations', Theoretical Chemistry Accounts, 124, pp. 303 - 317
    Journal articles | 2009
    Frankcombe TJ, 2009, 'Spin state splitting in carbon gasification models', Journal of Physical Chemistry A, 113, pp. 3299 - 3302,
    Journal articles | 2009
    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, 130,
    Journal articles | 2008
    Frankcombe TJ; Nyman G, 2008, 'Statistical modelling of NH+/ND+ + H 2/HD/D2 branching ratios', Physical Chemistry Chemical Physics, 10, pp. 3000 - 3013,
    Journal articles | 2008
    Frankcombe TJ, 2008, 'OH-initiated oxidation of toluene. 3. Low-energy routes to cresol and oxoheptadienal', Journal of Physical Chemistry A, 112, pp. 1572 - 1575,
    Journal articles | 2008
    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, 128,
    Journal articles | 2007
    Frankcombe TJ; Kroes GJ, 2007, 'Molecular dynamics simulations of type-sII hydrogen clathrate hydrate close to equilibrium conditions', Journal of Physical Chemistry C, 111, pp. 13044 - 13052,
    Journal articles | 2007
    Frankcombe TJ; Nyman G, 2007, 'Adiabatic capture theory applied to N + NH → N2 + H at low temperature', Journal of Physical Chemistry A, 111, pp. 13163 - 13167,
    Journal articles | 2007
    Frankcombe TJ; Smith SC, 2007, 'OH-initiated oxidation of toluene. 1. Quantum chemistry investigation of the reaction path', The Journal of Physical Chemistry A, 111, pp. 3686 - 3690
    Journal articles | 2007
    Frankcombe TJ; Smith SC, 2007, 'OH-initiated oxidation of toluene. 2. Master equation simulation of toluene oxide isomerization', The Journal of Physical Chemistry A, 111, pp. 3691 - 3696
    Journal articles | 2007
    Frankcombe TJ, 2007, 'The importance of vibrations in modelling complex metal hydrides', Journal of Alloys and Compounds, 446-447, pp. 455 - 458,
    Journal articles | 2006
    Frankcombe TJ; Kroes GJ, 2006, 'Quasiharmonic approximation applied to LiBH4 and its decomposition products', Physical Review B - Condensed Matter and Materials Physics, 73,
    Journal articles | 2006
    Frankcombe TJ; Kroes GJ, 2006, 'The H-D isotope effect in the stability of lithium alanate', Chemical Physics Letters, 423, pp. 102 - 105,
    Journal articles | 2006
    Frankcombe TJ; Løvvik OM, 2006, 'The crystal structure and surface energy of NaAlH4: A comparison of DFT methodologies', Journal of Physical Chemistry B, 110, pp. 622 - 630,
    Journal articles | 2006
    Frankcombe TJ, 2006, 'A computational study of the pyrrole⋯CO and pyridine⋯CO complexes', Journal of Molecular Structure: THEOCHEM, 775, pp. 107 - 111,
    Journal articles | 2006
    Weidenthaler C; Frankcombe TJ; Felderhoff M, 2006, 'First Crystal Structure Studies of CaAlH5.', ChemInform, 37,
    Journal articles | 2006
    Weidenthaler C; Frankcombe TJ; Felderhoff M, 2006, 'First crystal structure studies of CaAlH5', Inorganic Chemistry, 45, pp. 3849 - 3851,
    Journal articles | 2005
    Frankcombe TJ; Kroes GJ; Choly NI; Kaxiras E, 2005, 'Orbital-free density functional theory applied to NaAlH 4', Journal of Physical Chemistry B, 109, pp. 16554 - 16562,
    Journal articles | 2005
    Frankcombe TJ; Kroes GJ; Züttel A, 2005, 'Theoretical calculation of the energy of formation of LiBH4', Chemical Physics Letters, 405, pp. 73 - 78,
    Journal articles | 2004
    Frankcombe TJ; Smith SC, 2004, 'On the microscopic mechanism of carbon gasification: A theoretical study', Carbon, 42, pp. 2921 - 2928
    Journal articles | 2003
    Frankcombe TJ; Smith SC, 2003, 'Fast, scalable master equation solution algorithms. III. Direct time propagation accelerated by a diffusion approximation preconditioned iterative solver', The Journal of chemical physics, 119, pp. 12729 - 12740
    Journal articles | 2003
    Frankcombe TJ; Smith SC, 2003, 'Fast, scalable master equation solution algorithms. IV. Lanczos iteration with diffusion approximation preconditioned iterative inversion', The Journal of chemical physics, 119, pp. 12741 - 12748
    Journal articles | 2003
    Frankcombe TJ; Smith SC, 2003, 'Selecting methods to solve multi-well master equations', Journal of Theoretical and Computational Chemistry, 2, pp. 179 - 191
    Journal articles | 2002
    Frankcombe T; Smith S, 2002, 'Progress toward calculation of carbon gasification thermal rate constants.', ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 224, pp. U557 - U557,
    Journal articles | 2002
    Frankcombe TJ; Bhatia SK; Smith SC, 2002, 'Ab initio modelling of basal plane oxidation of graphenes and implications for modelling char combustion', Carbon, 40, pp. 2341 - 2349
    Journal articles | 2002
    Frankcombe TJ; Smith SC, 2002, 'Time-dependent master equation simulation of complex elementary reactions in combustion: Application to the reaction of 1 CH 2 with C 2 H 2 from 300–2000 K', Faraday discussions, 119, pp. 159 - 171
    Journal articles | 2001
    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, 141, pp. 39 - 54,
    Journal articles | 2000
    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, 2, pp. 793 - 803
    Journal articles | 2000
    Frankcombe TJ; Smith SC, 2000, 'Solving the unimolecular master equation with a weighted subspace projection method', Journal of Computational Chemistry, 21, pp. 592 - 606
    Journal articles | 1998
    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, 1, pp. CP1 - U25,
  • Preprints | 2023
    Tang C; Permude P; Fei S; Frankcombe TJ; Smith SC; Liu Y, 2023, Critical dehydrogenation steps of perhydro-N-ethylcarbazole on Ru(0001) surface, ,
    Conference Posters | 2022
    Ghose K; Frankcombe T, 2022, 'Comparative First-Principles Phonon Dispersion of Rutile and Anatase TiO2', Brisbane, Australia, presented at RACI 2022 National Congress, Brisbane, Australia, 03 July 2022 - 08 July 2022
    Conference Papers | 2015
    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,
    Conference Papers | 2011
    Johnson AWS; Nakashima PNH; Frankcombe TJ, 2011, 'Bonding charge density in srtio(3) under an electric field measured by electron diffraction', in ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, INT UNION CRYSTALLOGRAPHY, pp. C175 - C175,
    Preprints |
    Nekouei F; Wen X; Zheng Z; Sun Q; Lu T; Orton H; Kremer F; Nekouei S; Yuan T; Abdelkader EH; Liu B; Tricoli A; Otting G; Liu Z; Frankcombe T; Liu Y, Inooh-Mediated Intergrown Heterojunctions for Enhanced Photocatalytic Performance: Assembly and Interfacial Charge Carrier Transferring, ,

Terry's research interests can be broadly described as theoretical and computational chemical physics.  He currently has active research projects spanning everything from small molecule quantum dynamics to condensed matter modelling:

  • Quantum dynamics method development
  • Gas-surface potential energy surfaces and modelling
  • Solid state colossal permittivity materials
  • Photosynthesis
  • Interstellar chemistry
  • Interpreting ab initio wave functions

Some currently available PhD research projects are listed below.

My Research Supervision

  • Ms Lilit Jacob, dielectric materials
  • Ms Sonja Frost, hydrogen storage

My Teaching

Mathematics 1B, Engineering Mathematics 2B