By Associate Professor Terry James Frankcombe

Journal articles

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

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

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

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

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

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

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

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

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

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

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

Frankcombe TJ, 2012, 'ChemInform Abstract: Proposed Mechanisms for the Catalytic Activity of Ti in NaAlH₄', ChemInform, 43, http://dx.doi.org/10.1002/chin.201223203

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

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

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

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

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

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

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

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

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

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

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

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

Frankcombe TJ; Smith SC, 2009, 'Numerical solution methods for large, difficult kinetic master equations', Theoretical Chemistry Accounts, 124, pp. 303 - 317

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

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

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

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

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

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

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

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

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

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

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

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

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

Weidenthaler C; Frankcombe TJ; Felderhoff M, 2006, 'First Crystal Structure Studies of CaAlH₅.', ChemInform, 37, http://dx.doi.org/10.1002/chin.200631005

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

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

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

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

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

Frankcombe TJ; Smith SC, 2003, 'Selecting methods to solve multi-well master equations', Journal of Theoretical and Computational Chemistry, 2, pp. 179 - 191

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

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

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

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

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

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