Journal articles

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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=891bb5ab6ba270e68a

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

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

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

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

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

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=891bb5ab6ba270e68a

Conference Papers

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

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

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