Terry Frankcombe

Deputy Head of School (Research)
Deputy Head of School

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 t.frankcombe@adfa.edu.au.

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.

Book Chapters
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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
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
2019
Conference Papers
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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
2015
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
2011
Journal articles
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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, vol. 9, pp. 13182 - 13191, http://dx.doi.org/10.1039/d1ta02699b
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, vol. 3, pp. 1010 - 1015, http://dx.doi.org/10.1021/acsmaterialslett.1c00275
2021
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, http://dx.doi.org/10.1080/10643389.2019.1631988
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, vol. 56, pp. 2529 - 2537, http://dx.doi.org/10.1039/c9cc07233k
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, vol. 7, pp. 898 - 904, http://dx.doi.org/10.1039/c9mh01744e
2020
Liu Y; Frankcombe TJ; Schmidt TW, 2020, 'Electronic Wavefunction Tiles', Australian Journal of Chemistry, vol. 73, pp. 757 - 766, http://dx.doi.org/10.1071/CH19517
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, vol. 124, pp. 12808 - 12815, http://dx.doi.org/10.1021/acs.jpcc.0c03262
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, vol. 11, pp. 735 - 739, http://dx.doi.org/10.1021/acs.jpclett.9b03528
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, vol. 11, pp. 1210, http://dx.doi.org/10.1038/s41467-020-15039-9
2020
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, http://dx.doi.org/10.1039/c9cp02141h
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, vol. 5, pp. 169 - 174, http://dx.doi.org/10.1002/cnma.201800400
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, vol. 216, pp. 434 - 459, http://dx.doi.org/10.1039/C9FD90029B
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, vol. 6, pp. 1717 - 1725, http://dx.doi.org/10.1039/c9mh00516a
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, vol. 150, http://dx.doi.org/10.1063/1.5084749
2019
Liu Y; Kilby P; Frankcombe TJ; Schmidt TW, 2019, 'Electronic transitions of molecules: Vibrating Lewis structures', Chemical Science, vol. 10, pp. 6809 - 6814, http://dx.doi.org/10.1039/c9sc02534k
2019
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, http://dx.doi.org/10.1002/smll.201803233
2018
Liu Y; Kilby P; Frankcombe TJ; Schmidt TW, 2018, 'Calculating curly arrows from ab initio wavefunctions', Nature Communications, vol. 9, http://dx.doi.org/10.1038/s41467-018-03860-2
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, vol. 149, http://dx.doi.org/10.1063/1.5046643
2018
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, http://dx.doi.org/10.1016/J.CARBON.2018.09.086
2018
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, http://dx.doi.org/10.1002/kin.21157
2018
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, http://dx.doi.org/10.1021/acs.cgd.7b00055
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, vol. 29, http://dx.doi.org/10.1002/adma.201605123
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, vol. 8, pp. 3249 - 3255, http://dx.doi.org/10.1021/acs.jpclett.7b01384
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, vol. 5, pp. 5436 - 5441, http://dx.doi.org/10.1039/c6ta08337d
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, vol. 7, http://dx.doi.org/10.1038/s41598-017-08992-x
2017
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, http://dx.doi.org/10.1039/c6cp07498g
2017
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, http://dx.doi.org/10.1063/1.4961257
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, vol. 1857, pp. 1627 - 1640, http://dx.doi.org/10.1016/j.bbabio.2016.06.010
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, vol. 120, pp. 377 - 385, http://dx.doi.org/10.1021/acs.jpcb.5b09987
2016
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, http://dx.doi.org/10.1039/c6cp01188h
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, vol. 47, pp. no - no, http://dx.doi.org/10.1002/chin.201605004
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, vol. 155, pp. 101 - 104, http://dx.doi.org/10.1016/j.jinorgbio.2015.11.023
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, vol. 120, pp. 2225 - 2233, http://dx.doi.org/10.1021/acs.jpcb.6b00168
2016
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, http://dx.doi.org/10.1021/acs.jpca.5b06074
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, vol. 17, pp. 10781 - 10785, http://dx.doi.org/10.1039/c5cp00528k
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, vol. 2015, pp. 5545 - 5550, http://dx.doi.org/10.1002/ejic.201500841
2015
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, http://dx.doi.org/10.1039/c4cp04468a
2015
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, http://dx.doi.org/10.1021/jp500362q
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, vol. 140, http://dx.doi.org/10.1063/1.4868637
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, vol. 118, pp. 26926 - 26930, http://dx.doi.org/10.1021/jp509863t
2014
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, http://dx.doi.org/10.1103/PhysRevLett.110.263202
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, vol. 12, pp. 821 - 826, http://dx.doi.org/10.1038/nmat3691
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, vol. 117, pp. 8150 - 8155, http://dx.doi.org/10.1021/jp311478y
2013
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, http://dx.doi.org/10.1021/jp3018869
2012
Frankcombe TJ, 2012, 'Proposed mechanisms for the catalytic activity of Ti in NaAlH 4', Chemical Reviews, vol. 112, pp. 2164 - 2178, http://dx.doi.org/10.1021/cr2001838
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, vol. 37, pp. 2709 - 2710, http://dx.doi.org/10.1016/j.ijhydene.2011.10.121
2012
Frankcombe TJ, 2012, 'ChemInform Abstract: Proposed Mechanisms for the Catalytic Activity of Ti in NaAlH4', ChemInform, vol. 43, pp. no - no, http://dx.doi.org/10.1002/chin.201223203
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, vol. 137, http://dx.doi.org/10.1063/1.4757149
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, vol. 116, pp. 7793 - 7802, http://dx.doi.org/10.1021/jp212409e
2012
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, http://dx.doi.org/10.1039/c0cp02702b
2011
Frankcombe TJ; Collins MA, 2011, 'Potential energy surfaces for gas-surface reactions', Physical Chemistry Chemical Physics, vol. 13, pp. 8379 - 8391, http://dx.doi.org/10.1039/c0cp01843k
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, vol. 514, pp. 40 - 43, http://dx.doi.org/10.1016/j.cplett.2011.08.047
2011
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, http://dx.doi.org/10.1021/jp1014109
2010
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, http://dx.doi.org/10.1021/jp1060182
2010
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, http://dx.doi.org/10.1016/j.cplett.2010.02.068
2010
Frankcombe TJ, 2009, 'Spin state splitting in carbon gasification models', Journal of Physical Chemistry A, vol. 113, pp. 3299 - 3302, http://dx.doi.org/10.1021/jp900415j
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, vol. 130, http://dx.doi.org/10.1063/1.3156805
2009
Frankcombe TJ; Smith SC, 2009, 'Numerical solution methods for large, difficult kinetic master equations', Theoretical Chemistry Accounts, vol. 124, pp. 303 - 317, http://dx.doi.org/10.1007/s00214-009-0623-z
2009
Frankcombe TJ; Nyman G, 2008, 'Statistical modelling of NH+/ND+ + H 2/HD/D2 branching ratios', Physical Chemistry Chemical Physics, vol. 10, pp. 3000 - 3013, http://dx.doi.org/10.1039/b801384e
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, vol. 128, http://dx.doi.org/10.1063/1.2937917
2008
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, http://dx.doi.org/10.1021/jp710446r
2008
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, http://dx.doi.org/10.1021/jp071006e
2007
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, http://dx.doi.org/10.1021/jp076422d
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, vol. 111, pp. 3686 - 3690, http://dx.doi.org/10.1021/jp067112i
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, vol. 111, pp. 3691 - 3696, http://dx.doi.org/10.1021/jp067113a
2007
Frankcombe TJ, 2007, 'The importance of vibrations in modelling complex metal hydrides', Journal of Alloys and Compounds, vol. 446-447, pp. 455 - 458, http://dx.doi.org/10.1016/j.jallcom.2007.01.050
2007
Weidenthaler C; Frankcombe TJ; Felderhoff M, 2006, 'First crystal structure studies of CaAlH5', Inorganic Chemistry, vol. 45, pp. 3849 - 3851, http://dx.doi.org/10.1021/ic0602042
2006
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, http://dx.doi.org/10.1021/jp054682u
2006
Frankcombe TJ; Kroes GJ, 2006, 'Quasiharmonic approximation applied to LiBH4 and its decomposition products', Physical Review B - Condensed Matter and Materials Physics, vol. 73, http://dx.doi.org/10.1103/PhysRevB.73.174302
2006
Frankcombe TJ, 2006, 'A computational study of the pyrrole⋯CO and pyridine⋯CO complexes', Journal of Molecular Structure: THEOCHEM, vol. 775, pp. 107 - 111, http://dx.doi.org/10.1016/j.theochem.2006.08.023
2006
Weidenthaler C; Frankcombe TJ; Felderhoff M, 2006, 'First Crystal Structure Studies of CaAlH5.', ChemInform, vol. 37, http://dx.doi.org/10.1002/chin.200631005
2006
Frankcombe TJ; Kroes GJ, 2006, 'The H-D isotope effect in the stability of lithium alanate', Chemical Physics Letters, vol. 423, pp. 102 - 105, http://dx.doi.org/10.1016/j.cplett.2006.03.058
2006
Frankcombe TJ; Kroes GJ; Choly NI; Kaxiras E, 2005, 'Orbital-free density functional theory applied to NaAlH 4', Journal of Physical Chemistry B, vol. 109, pp. 16554 - 16562, http://dx.doi.org/10.1021/jp050191y
2005
Frankcombe TJ; Kroes GJ; Züttel A, 2005, 'Theoretical calculation of the energy of formation of LiBH4', Chemical Physics Letters, vol. 405, pp. 73 - 78, http://dx.doi.org/10.1016/j.cplett.2005.02.017
2005
Frankcombe TJ; Smith SC, 2004, 'On the microscopic mechanism of carbon gasification: A theoretical study', Carbon, vol. 42, pp. 2921 - 2928, http://dx.doi.org/10.1016/j.carbon.2004.07.002
2004
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, vol. 119, pp. 12729 - 12740, http://dx.doi.org/10.1063/1.1628213
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, vol. 119, pp. 12741 - 12748, http://dx.doi.org/10.1063/1.1628214
2003
Frankcombe TJ; Smith SC, 2003, 'Selecting methods to solve multi-well master equations', Journal of Theoretical and Computational Chemistry, vol. 2, pp. 179 - 191, http://dx.doi.org/10.1142/S0219633603000483
2003
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, http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000177422202834&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1
2002
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, http://dx.doi.org/10.1016/S0008-6223(02)00147-1
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, vol. 119, pp. 159 - 171, http://dx.doi.org/10.1039/b102562g
2002
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, http://dx.doi.org/10.1016/S0010-4655(01)00298-3
2001
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, http://dx.doi.org/10.1039/a908180a
2000
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, http://dx.doi.org/10.1002/(SICI)1096-987X(200006)21:8<592::AID-JCC2>3.0.CO;2-2
2000
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, http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000173142800001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1
1998
Liu Y; Frankcombe TJ; Schmidt T, 'The Electronic Structure of Water: Pulling Rabbit-Ears out of a Wave Function', , http://dx.doi.org/10.26434/chemrxiv.8847947
Liu Y; Kilby P; Frankcombe TJ; Schmidt T, 'Electronic Transitions of Molecules: Vibrating Lewis Structures', , http://dx.doi.org/10.26434/chemrxiv.7871921
Liu Y; Kilby P; Frankcombe TJ; Schmidt T, 'Electronic Transitions of Molecules: Vibrating Lewis Structures', , http://dx.doi.org/10.26434/chemrxiv.7871921.v1
Liu Y; Frankcombe TJ; Schmidt T, 'The Electronic Structure of Water: Pulling Rabbit-Ears out of a Wave Function', , http://dx.doi.org/10.26434/chemrxiv.8847947.v1

Chemistry, quantum mechanics, hydrogen storage, atomic interactions, quantum chemistry, gas-surface modelling, crystalline materials modelling

Organisational units
lensSchool of Science
Sub Theme
lensTheoretical Chemistry