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Browsing by Author Frankcombe, Terry

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Showing results 18 to 36 of 36

Molecular Dynamics Simulations of Type-sII Hydrogen Clathrate Hydrate Close to Equilibrium Conditions

Author(s)Frankcombe, Terry; Kroes, G
TypeJournal article
Date Published2007
Date Created-

N + CN → C + N 2 : A global potential energy surface, entrance channel recrossing and the applicability of capture theory

Author(s)Frankcombe, Terry; McNeil, Steven; Nyman, Gunnar
TypeJournal article
Date Published2011
Date Created-

Numerical solution methods for large, difficult kinetic master equations

Author(s)Frankcombe, Terry; Smith, Sean C
TypeJournal article
Date Published2009
Date Created-

OH-initiated oxidation of toluene. 1. Quantum chemistry investigation of the reaction path

Author(s)Frankcombe, Terry; Smith, Sean C
TypeJournal article
Date Published2007
Date Created-
01_Frankcombe_OH-initiated_oxidation_of_2007.pdf.jpg

OH-initiated oxidation of toluene. 2. Master equation simulation of toluene oxide isomerisation

Author(s)Frankcombe, Terry; Smith, Sean C
TypeJournal article
Date Published2007
Date Created-

OH-initiated oxidation of toluene. 3. Low energy routes to cresol and oxoheptadienal

Author(s)Frankcombe, Terry
TypeJournal article
Date Published2008
Date Created-

On the microscopic mechanism of carbon gasification: a theoretical study

Author(s)Frankcombe, Terry; Smith, Sean C
TypeJournal article
Date Published2004
Date Created-

Orbital-Free Density Functional Theory applied to NaAlH4

Author(s)Frankcombe, Terry; Kroes, G; Choly, Nicholas I, et al
TypeJournal article
Date Published2005
Date Created-
01_Frankcombe_Potential_energy_surfaces_for_2011.pdf.jpg

Potential energy surfaces for gas-surface reactions

Author(s)Frankcombe, Terry; Collins, Michael
TypeJournal article
Date Published2011
Date Created-

Proposed mechanisms for the catalytic activity of Ti in NaAlH 4

Author(s)Frankcombe, Terry
TypeJournal article
Date Published2012
Date Created-

Quasiharmonic approximation applied to LiBH4 and its decomposition products

Author(s)Frankcombe, Terry; Kroes, G
TypeJournal article
Date Published2006
Date Created-

Reaction dynamics of H 3 + + CO on an interpolated potential energy surface

Author(s)Le, Hai Anh; Frankcombe, Terry; Collins, Michael
TypeJournal article
Date Published2010
Date Created-
01_Frankcombe_Selecting_methods_to_solve_2003.pdf.jpg

Selecting methods to solve multi-well master equations

Author(s)Frankcombe, Terry; Smith, Sean C
TypeJournal article
Date Published2003
Date Created-

Spin state splitting in carbon gasification models

Author(s)Frankcombe, Terry
TypeJournal article
Date Published2009
Date Created-

Statistical modelling of NH+/ND+ + H2/HD/D2 branching ratios

Author(s)Frankcombe, Terry; Nyman, Gunnar
TypeJournal article
Date Published2008
Date Created-

The Crystal Structure and Surface Energy of NaAlH4: A Comparison of DFT Methodologies

Author(s)Frankcombe, Terry; Løvvik, Ole Martin
TypeJournal article
Date Published2006
Date Created-

The H-D isotope effect in the stability of lithium alanate

Author(s)Frankcombe, Terry; Kroes, G
TypeJournal article
Date Published2006
Date Created-

The importance of vibrations in modelling complex metal hydrides

Author(s)Frankcombe, Terry
TypeJournal article
Date Published2007
Date Created-

Theoretical calculation of the energy of formation of LiBH4

Author(s)Frankcombe, Terry; Kroes, G; Zuttel, Andreas
TypeJournal article
Date Published2005
Date Created-

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