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Conference paperBailey CL, Mukhopadhyay S, Wander A, et al., 2008,
First principles characterisation of aluminium trifluoride catalysts
, Conference on Ab Initio Simulation of Crystalline Solids, Publisher: IOP PUBLISHING LTD, ISSN: 1742-6588- Author Web Link
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- Citations: 8
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Journal articleBailey CL, Wander A, Mukhopadhyay S, et al., 2008,
Adsorption of HF and HCl on the β-AlF<sub>3</sub> (100) surface
, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 10, Pages: 2918-2924, ISSN: 1463-9076- Author Web Link
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- Citations: 13
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Conference paperBailey CL, Mukhopadhyay S, Wander A, et al., 2008,
Investigating the Lewis acidity of aluminium fluoride surfacesa
, 17th International Vacuum Congress/13th International Conference on Surface Science/International Conference on Nanoscience and Technology, Publisher: IOP PUBLISHING LTD, ISSN: 1742-6588- Author Web Link
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- Citations: 1
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Journal articleHu JP, Payne DJ, Egdell RG, et al., 2007,
The electronic structure of SrCu<sub>2</sub>O<sub>2</sub> studied by synchrotron radiation excited photoemission and hybrid exchange density functional calculations
, CHEMICAL PHYSICS LETTERS, Vol: 450, Pages: 39-43, ISSN: 0009-2614- Author Web Link
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- Citations: 7
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Journal articlePisani L, Valenti R, Montanari B, et al., 2007,
Density functional study of the electronic and vibrational properties of TiOCl
, PHYSICAL REVIEW B, Vol: 76, ISSN: 2469-9950- Author Web Link
- Open Access Link
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- Citations: 10
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Conference paperMukhopadhyay S, Bailey CL, Wander A, et al., 2007,
Stability of the AlF3 (0 1 (1)over-bar 2) surface in H2O and HF environments: An investigation using hybrid density functional theory and atomistic thermodynamics
, 24th European Conference on Surface Science (ECOSS-24), Pages: 4433-4437, ISSN: 0039-6028 -
Journal articleHarrison NM, Bailey C, Mukhopadhyay S, et al., 2007,
FLUO 30-Predicting the composition, structure and surface chemistry of AlF3 from first principles
, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 234, ISSN: 0065-7727 -
Journal articleGross U, Ruediger S, Kemnitz E, et al., 2007,
Vibrational analysis study of aluminum trifluoride phases
, JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 111, Pages: 5813-5819, ISSN: 1089-5639- Author Web Link
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- Citations: 61
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Journal articleMallia G, Harrison NM, 2007,
Magnetic moment and coupling mechanism of iron-doped rutile TiO<sub>2</sub> from first principles
, PHYSICAL REVIEW B, Vol: 75, ISSN: 2469-9950- Author Web Link
- Open Access Link
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- Citations: 47
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SoftwareDovesi R, Saunders VR, Roetti C, et al., 2007,
CRYSTAL06
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Journal articlePisani L, Chan JA, Montanari B, et al., 2007,
Electronic structure and magnetic properties of graphitic ribbons
, PHYSICAL REVIEW B, Vol: 75, ISSN: 1098-0121- Author Web Link
- Open Access Link
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- Citations: 579
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Conference paperTomic S, Harrison NM, Jones TS, 2007,
Electronic Structure of QD Arrays: Application to Intermediate-Band Solar Cells
, NY, 7th International Conference on Numerical Simulation of Optoelectronic Devices (NUSOD '07), Publisher: IEEE -
ReportBailey CL, Wander A, Mukhopadhyay S, et al., 2007,
Ab Initio Surface Thermodynamics in Multi Component Environment
, DL Technical Report, Daresbury Laboratory, Publisher: STFC Daresbury Laboratory, DL-TR-2007-004 -
Conference paperTomic S, Howe P, Harrison NM, et al., 2007,
Analysis of strain-decay in InAs/GaAs(001) multilayer quantum dot growth
, 28th International Conference on the Physics of Semiconductors (ICPS-28), Publisher: AMER INST PHYSICS, Pages: 89-+, ISSN: 0094-243X -
ReportBailey CL, Wander A, Searle BG, et al.,
Implementation of Nudged Elastic Band in CRYSTAL
, Dl Technical Report, Publisher: STFC Daresbury Laboratory, DL-TR-2005-003 -
ReportTomic S, Searle BG, Wander A, et al.,
The DL EXCURV Package
, The DL EXCURV Package, Publisher: STFC Daresbury Laboratory, DL-TR-2005-001
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