By Associate Professor Terry James Frankcombe

Book Chapters

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

Frankcombe TJ; Schmidt TW, 2023, 'Valence Bond Motifs from Wave Function Tesselation', in Comprehensive Computational Chemistry First Edition Volume 1 4, pp. V1-V1-661, http://dx.doi.org/10.1016/B978-0-12-821978-2.00049-0

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

Smith SC; Frankcombe TJ, 2019, 'Numerical methods', in Comprehensive Chemical Kinetics, Elsevier, pp. 363 - 408, http://dx.doi.org/10.1016/b978-0-444-64207-3.00006-8

Journal articles

Li A; Abpeikar S; Wang M; Frankcombe T; Ghodrat M, 2025, 'An integration framework based on deep learning and CFD for early detection of lithium-ion battery thermal runaway', Applied Thermal Engineering, 274, http://dx.doi.org/10.1016/j.applthermaleng.2025.126460

Frankcombe TJ, 2025, 'First principles potentials for reactions on molecular crystals: modelling the interstellar H + CO reaction', Physical Chemistry Chemical Physics, 27, pp. 12041 - 12050, http://dx.doi.org/10.1039/d5cp00217f

Liu Y; Frankcombe TJ; Schmidt TW, 2025, 'Energetics of Covalent Bonding from Wave Function Tiles', Journal of the American Chemical Society, 147, pp. 12917 - 12924, http://dx.doi.org/10.1021/jacs.5c02274

Permude P; Tang C; Ahmad A; Chen H; Frankcombe T; Liu Y, 2025, 'Effective catalysts for typical liquid organic hydrogen carrier N-Ethylcarbazole', International Journal of Hydrogen Energy, 98, pp. 1492 - 1509, http://dx.doi.org/10.1016/j.ijhydene.2024.12.038

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

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

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

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

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, http://dx.doi.org/10.1002/wene.476

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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, http://dx.doi.org/10.1002/kin.21157

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

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

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

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

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

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

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

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

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

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

Back to profile page