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Browsing by Author Frankcombe, Terry

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Showing results 7 to 26 of 35

Basis expansion leaping: A new method to solve the time-dependent Schrödinger equation for molecular quantum dynamics

Author(s)Koch, Werner; Frankcombe, Terry
TypeJournal article
Date Published2013
Date Created-

Catalyzed rehydrogenation of NaAlH4: Ti and friends are active on NaH surfaces; Pt and friends are not

Author(s)Frankcombe, Terry
TypeJournal article
Date Published2013
Date Created-

Converged quantum dynamics with modified Shepard interpolation and Gaussian wave packets

Author(s)Frankcombe, Terry; Collins, Michael; Worth, Graham A
TypeJournal article
Date Published2010
Date Created-

Crystal Structure Relation between Tetragonal and Orthorhombic CsAlD4: DFT and Time-of-Flight Neutron Powder Diffraction Studies

Author(s)Bernert, Thomas; Krech, Daniel; Kockelmann, Winfried, et al
TypeJournal article
Date Published2015
Date Created-

DFT study of spin states on bare and partially hydrogenated Si(111) and Si(100) surfaces

Author(s)Frankcombe, Terry
TypeJournal article
Date Published2014
Date Created-

Electron-pinned defect-dipoles for high-performance colossal permittivity materials

Author(s)Hu, Wanbiao; Liu, Yun; Withers, Raymond, et al
TypeJournal article
Date Published2013
Date Created-

Explicit calculation of the excited electronic states of the photosystem II reaction centre

Author(s)Frankcombe, Terry
TypeJournal article
Date Published2015
Date Created-

First crystal structure studies of CaAlH5

Author(s)Weidenthaler, Claudia; Frankcombe, Terry; Felderhoff, Michael
TypeJournal article
Date Published2006
Date Created-

Growing Fragmented Potentials for Gas-Surface Reactions: The Reaction between Hydrogen Atoms and Hydrogen-Terminated Silicon (111)

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

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-

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-

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-

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