Associate Professor Terry Frankcombe

Associate Professor Terry Frankcombe

Associate Professor
UNSW Canberra
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 UNSW Canberra.

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 QDN - Quantum Dynamics Network.

Mobile
0417163509
Phone
+61 2 5114 5024
Location
Room 135 PEMS South (Bldg 26) School of Science, UNSW Canberra, 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, http://dx.doi.org/10.1016/b978-0-12-821978-2.00049-0
    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, http://dx.doi.org/10.1016/B978-0-12-821978-2.00049-0
    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, http://dx.doi.org/10.1016/b978-0-444-64207-3.00006-8
  • Journal articles | 2024
    Ghose KK; Liu Y; Frankcombe TJ, 2024, 'High-temperature reduction thermochemistry of SrVO3−δ ', JPhys Energy, 6, http://dx.doi.org/10.1088/2515-7655/ad0b8a
    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, http://dx.doi.org/10.1021/acs.chemmater.3c00801
    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, http://dx.doi.org/10.1088/1361-648X/acf639
    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, http://dx.doi.org/10.1016/j.commatsci.2023.112373
    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, http://dx.doi.org/10.1021/acsami.2c22241
    Journal articles | 2023
    2023, 'Density functional theory modeling of critical properties of perovskite oxides for water splitting applications', , http://dx.doi.org/10.1002/wene.476
    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, http://dx.doi.org/10.1021/acs.jpca.1c07869
    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, http://dx.doi.org/10.1016/j.cej.2022.136355
    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, http://dx.doi.org/10.1039/d1cp03440e
    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 Š; 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, http://dx.doi.org/10.1021/acsami.1c09632
    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, http://dx.doi.org/10.1021/acsaelm.1c00236
    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, http://dx.doi.org/10.1021/acs.chemmater.1c03276
    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, http://dx.doi.org/10.1039/d1ta02699b
    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, http://dx.doi.org/10.1021/acsmaterialslett.1c00275
    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, http://dx.doi.org/10.1039/c9cc07233k
    Journal articles | 2020
    Liu Y; Frankcombe TJ; Schmidt TW, 2020, 'Electronic Wavefunction Tiles', Australian Journal of Chemistry, 73, pp. 757 - 766, http://dx.doi.org/10.1071/CH19517
    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, http://dx.doi.org/10.1021/acs.jpclett.9b03528
    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, http://dx.doi.org/10.1038/s41467-020-15039-9
    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, http://dx.doi.org/10.1039/c9mh01744e
    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, http://dx.doi.org/10.1021/acs.jpcc.0c03262
    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, http://dx.doi.org/10.1080/10643389.2019.1631988
    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, http://dx.doi.org/10.1039/C9FD90029B
    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, http://dx.doi.org/10.1039/c9cp02141h
    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, http://dx.doi.org/10.1039/c9mh00516a
    Journal articles | 2019
    Liu Y; Frankcombe T; Schmidt T, 2019, 'The Electronic Structure of Water: Pulling Rabbit-Ears out of a Wave Function', , http://dx.doi.org/10.26434/chemrxiv.8847947.v1
    Journal articles | 2019
    Liu Y; Frankcombe TJ; Schmidt T, 2019, 'The Electronic Structure of Water: Pulling Rabbit-Ears out of a Wave Function', , http://dx.doi.org/10.26434/chemrxiv.8847947
    Journal articles | 2019
    Liu Y; Kilby P; Frankcombe T; Schmidt T, 2019, 'Electronic Transitions of Molecules: Vibrating Lewis Structures', , http://dx.doi.org/10.26434/chemrxiv.7871921.v1
    Journal articles | 2019
    Liu Y; Kilby P; Frankcombe TJ; Schmidt T, 2019, 'Electronic Transitions of Molecules: Vibrating Lewis Structures', , http://dx.doi.org/10.26434/chemrxiv.7871921
    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, http://dx.doi.org/10.1039/c9sc02534k
    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, http://dx.doi.org/10.1063/1.5084749
    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, http://dx.doi.org/10.1002/cnma.201800400
    Journal articles | 2018
    Liu Y; Kilby P; Frankcombe TJ; Schmidt TW, 2018, 'Calculating curly arrows from ab initio wavefunctions', Nature Communications, 9, pp. 1436, http://dx.doi.org/10.1038/s41467-018-03860-2
    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, http://dx.doi.org/10.1002/smll.201803233
    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, http://dx.doi.org/10.1063/1.5046643
    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, http://dx.doi.org/10.1016/j.carbon.2018.09.086
    Journal articles | 2018
    Frankcombe TJ, 2018, 'Interpolating DFT Data for 15D Modeling of Methane Dissociation on an fcc Metal', , http://dx.doi.org/10.1002/kin.21157
    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, http://dx.doi.org/10.1038/s41598-017-08992-x
    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, http://dx.doi.org/10.1039/c6ta08337d
    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, http://dx.doi.org/10.1002/adma.201605123
    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, http://dx.doi.org/10.1021/acs.cgd.7b00055
    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, http://dx.doi.org/10.1021/acs.jpclett.7b01384
    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, http://dx.doi.org/10.1039/c6cp07498g
    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 Time-of-Flight Neutron Powder Diffraction Studies.', ChemInform, 47, pp. no - no, http://dx.doi.org/10.1002/chin.201605004
    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, http://dx.doi.org/10.1021/acs.jpcb.6b00168
    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, http://dx.doi.org/10.1021/acs.jpcb.5b09987
    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, http://dx.doi.org/10.1039/c6cp01188h
    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, http://dx.doi.org/10.1063/1.4961257
    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, http://dx.doi.org/10.1016/j.bbabio.2016.06.010
    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, http://dx.doi.org/10.1016/j.jinorgbio.2015.11.023
    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, http://dx.doi.org/10.1002/ejic.201500841
    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, http://dx.doi.org/10.1021/acs.jpca.5b06074
    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, http://dx.doi.org/10.1039/c4cp04468a
    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, http://dx.doi.org/10.1039/c5cp00528k
    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, http://dx.doi.org/10.1021/jp500362q
    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, http://dx.doi.org/10.1021/jp509863t
    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, http://dx.doi.org/10.1063/1.4868637
    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, http://dx.doi.org/10.1021/jp311478y
    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, http://dx.doi.org/10.1038/nmat3691
    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, http://dx.doi.org/10.1103/PhysRevLett.110.263202
    Journal articles | 2012
    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, 116, pp. 4705 - 4711, http://dx.doi.org/10.1021/jp3018869
    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, http://dx.doi.org/10.1063/1.4757149
    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, http://dx.doi.org/10.1021/jp212409e
    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, http://dx.doi.org/10.1016/j.ijhydene.2011.10.121
    Journal articles | 2012
    Frankcombe TJ, 2012, 'ChemInform Abstract: Proposed Mechanisms for the Catalytic Activity of Ti in NaAlH4', ChemInform, 43, pp. no - no, http://dx.doi.org/10.1002/chin.201223203
    Journal articles | 2012
    Frankcombe TJ, 2012, 'Proposed mechanisms for the catalytic activity of Ti in NaAlH 4', Chemical Reviews, 112, pp. 2164 - 2178, http://dx.doi.org/10.1021/cr2001838
    Journal articles | 2011
    Frankcombe TJ; Collins MA, 2011, 'Potential energy surfaces for gas-surface reactions', Physical Chemistry Chemical Physics, 13, pp. 8379 - 8391, http://dx.doi.org/10.1039/c0cp01843k
    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, http://dx.doi.org/10.1039/c0cp02702b
    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, http://dx.doi.org/10.1016/j.cplett.2011.08.047
    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, http://dx.doi.org/10.1016/j.cplett.2010.02.068
    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, http://dx.doi.org/10.1021/jp1014109
    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, http://dx.doi.org/10.1021/jp1060182
    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, http://dx.doi.org/10.1021/jp900415j
    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, http://dx.doi.org/10.1063/1.3156805
    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, http://dx.doi.org/10.1039/b801384e
    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, http://dx.doi.org/10.1021/jp710446r
    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, http://dx.doi.org/10.1063/1.2937917
    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, http://dx.doi.org/10.1021/jp071006e
    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, http://dx.doi.org/10.1021/jp076422d
    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, http://dx.doi.org/10.1016/j.jallcom.2007.01.050
    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, http://dx.doi.org/10.1103/PhysRevB.73.174302
    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, http://dx.doi.org/10.1016/j.cplett.2006.03.058
    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, http://dx.doi.org/10.1021/jp054682u
    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, http://dx.doi.org/10.1016/j.theochem.2006.08.023
    Journal articles | 2006
    Weidenthaler C; Frankcombe TJ; Felderhoff M, 2006, 'First Crystal Structure Studies of CaAlH5.', ChemInform, 37, http://dx.doi.org/10.1002/chin.200631005
    Journal articles | 2006
    Weidenthaler C; Frankcombe TJ; Felderhoff M, 2006, 'First crystal structure studies of CaAlH5', Inorganic Chemistry, 45, pp. 3849 - 3851, http://dx.doi.org/10.1021/ic0602042
    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, http://dx.doi.org/10.1021/jp050191y
    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, http://dx.doi.org/10.1016/j.cplett.2005.02.017
    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, https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000177422202834&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1
    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, http://dx.doi.org/10.1016/S0010-4655(01)00298-3
    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, https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000173142800001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1
  • 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, , http://dx.doi.org/10.48550/arxiv.2310.15451
    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, http://dx.doi.org/10.1088/1742-6596/635/3/032007
    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, http://dx.doi.org/10.1107/S0108767311095651
    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, , http://dx.doi.org/10.2139/ssrn.4028180

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