Browsing by Author Frankcombe, Terry
Showing results 1 to 20 of 36
A comment on "Prediction of crystal structure, lattice dynamical, and mechanical properties of CaB 2 H 2 " by Vajeeston et al., Int. J. Hydrogen Energy 36 (2011) 10149-10158
Author(s) | Frankcombe, Terry |
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Type | Journal article |
Date Published | 2012 |
Date Created | - |
A computational study of the pyrrole···CO and pyridine···CO complexes
Author(s) | Frankcombe, Terry |
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Type | Journal article |
Date Published | 2006 |
Date Created | - |
A new method for screening potential sII and sH hydrogen clathrate hydrate promoters with model potentials.
Author(s) | Frankcombe, Terry; Kroes, G |
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Type | Journal article |
Date Published | 2011 |
Date Created | - |
Ab initio modeling of the effect of oxidation coupled with H n O deprotonation on carboxylate ligands in Mn/Ca clusters
Author(s) | Chuah, Wooi; Stranger, Robert; Pace, Ronald, et al |
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Type | Journal article |
Date Published | 2014 |
Date Created | - |
Adiabatic capture theory applied to N+NH ➔ N2+H at low temperature
Author(s) | Frankcombe, Terry; Nyman, Gunnar |
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Type | Journal article |
Date Published | 2007 |
Date Created | - |
An Adiabatic Capture Theory and Quasiclassical Trajectory Study of C + NO and O + CN on the 2 A', 2 A", and 4 A" Potential Energy Surfaces
Author(s) | Frankcombe, Terry; Andersson, Stefan |
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Type | Journal article |
Date Published | 2012 |
Date Created | - |
Basis expansion leaping: A new method to solve the time-dependent Schrödinger equation for molecular quantum dynamics
Author(s) | Koch, Werner; Frankcombe, Terry |
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Type | Journal article |
Date Published | 2013 |
Date Created | - |
Calcium Borohydride for Hydrogen Storage: A Computational Study of Ca(BH 4 ) 2 Crystal Structures and the CaB 2 H x Intermediate
Author(s) | Frankcombe, Terry |
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Type | Journal article |
Date Published | 2010 |
Date Created | - |
Catalyzed rehydrogenation of NaAlH4: Ti and friends are active on NaH surfaces; Pt and friends are not
Author(s) | Frankcombe, Terry |
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Type | Journal article |
Date Published | 2013 |
Date Created | - |
Converged quantum dynamics with modified Shepard interpolation and Gaussian wave packets
Author(s) | Frankcombe, Terry; Collins, Michael; Worth, Graham A |
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Type | Journal article |
Date Published | 2010 |
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 |
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Type | Journal article |
Date Published | 2015 |
Date Created | - |
DFT study of spin states on bare and partially hydrogenated Si(111) and Si(100) surfaces
Author(s) | Frankcombe, Terry |
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Type | Journal article |
Date Published | 2014 |
Date Created | - |
Electron-pinned defect-dipoles for high-performance colossal permittivity materials
Author(s) | Hu, Wanbiao; Liu, Yun; Withers, Raymond, et al |
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Type | Journal article |
Date Published | 2013 |
Date Created | - |
Explicit calculation of the excited electronic states of the photosystem II reaction centre
Author(s) | Frankcombe, Terry |
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Type | Journal article |
Date Published | 2015 |
Date Created | - |
First crystal structure studies of CaAlH5
Author(s) | Weidenthaler, Claudia; Frankcombe, Terry; Felderhoff, Michael |
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Type | Journal article |
Date Published | 2006 |
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 |
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Type | Journal article |
Date Published | 2012 |
Date Created | - |
InOOH-mediated intergrown heterojunctions for enhanced photocatalytic performance: assembly and interfacial charge carrier transferring
Author(s) | Nekouei, Farzin; Wen, Xiaoming; Zheng, Zhong, et al |
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Type | Journal article |
Date Published | 2022 |
Date Created | - |
Molecular Dynamics Simulations of Type-sII Hydrogen Clathrate Hydrate Close to Equilibrium Conditions
Author(s) | Frankcombe, Terry; Kroes, G |
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Type | Journal article |
Date Published | 2007 |
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 |
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Type | Journal article |
Date Published | 2011 |
Date Created | - |
Numerical solution methods for large, difficult kinetic master equations
Author(s) | Frankcombe, Terry; Smith, Sean C |
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Type | Journal article |
Date Published | 2009 |
Date Created | - |
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