| Work |
Pr.Au. CL Bailey (STFC Daresbury Lab.), Au. S Mukhopadhyay (Imperial College London), Au. A Wander (STFC Daresbury Lab.), Au. BG Searle (STFC Daresbury Lab.), Au. JM Carr (STFC Daresbury Lab.), Au. NM Harrison (STFC Rutherford Appleton Lab.)
Reactivity of the beta-AlF3(100) surface : defects, fluorine mobility and catalysis of the CCl2F2 dismutation reaction
Phys Chem Chem Phys 12 (23) 6124-6134 (2010) [doi: 10.1039/b920542j] [application/pdf]
CSE CSE-CMSG STFC |
Pr.Au. CL Bailey (Science and Technology Facilities Council), Au. S Mukhopadhyay (Imperial College London), Au. A Wander (Science and Technology Facilities Council), Au. BG Searle (Science and Technology Facilities Council), Au. NM Harrison (Science and Technology Facilities Council and Imperial College London)
Structure and Stability of alpha-AlF3 Surface
J Phys Chem C 113 (12) 4976-4983 (2009) [doi: 10.1021/jp810719h]
CSE CSE-CMSG STFC |
Pr.Au. A Makarowicz, Au. CL Bailey (STFC Daresbury Lab.), Au. N Weiher, Au. E Kemnitz, Au. SLM Schroeder, Au. S Mukhopadhyay, et al (3)
Electronic structure of Lewis acid sites on high surface area aluminium fluorides : a combined XPS and ab initio investigation
Phys Chem Chem Phys 11 5664-5673 (2009) [doi:10.1039/b821484k] [application/pdf]
CSE CSE-CMSG STFC |
Au. CL Bailey, Au. A Wander, Au. S Mukhopadhyay, Au. BG Searle, Au. NM Harrison
Adsorption of HF and HCl on the beta-AlF3 (100) Surface
Phys Chem Chem Phys 10 2918-2924 (2008) [10.1039/b718733e]
CSE CSE-CMSG STFC |
Au. CL Bailey, Au. A Wander, Au. S Mukhopadhyay, Au. BG Searle, Au. NM Harrison
Characterisation of Lewis acid sites on the (100) surface of beta-AlF3 ab initio calculations of NH3 adsorption
J Chem Phys 128 (22) 224703 (2008) [doi:10.1063/1.2933523]
CSE CSE-CMSG STFC |
Pr.Au. CL Bailey (Science and Technology Facilities Council), Au. A Wander (Science and Technology Facilities Council), Au. S Mukhopadhyay (Imperial College London), Au. BG Searle (Science and Technology Facilities Council), Au. NM Harrison (Science and Technology Facilities Council and Imperial College London)
First Principles Characterisation of Aluminium Trifluoride Catalysts
Proc. Ab Initio Simulation of Solids: History and Prospects, Turin, Italy, August 2008, (2008) [doi:10.1088/1742-6596/117/1/012004]
CSE CSE-CMSG STFC |
Au. RJO Mossanek, Au. A Mocellin, Au. M Abbate, Au. BG Searle (STFC), Au. PT Fonseca, Au. E Morikawa
Cluster model and band structure calculations of V2O5 : reduced V5+ symmetry and many-body effects
Phys Rev B 77 (7) 075118 (2008) [doi:10.1103/PhysRevB.77.075118]
CCLRC CSE CSE-CMSG |
Au. A Wander, Au. CL Bailey, Au. S Mukhopadhyay, Au. BG Searle, Au. NM Harrison
Steps, Microfacets and Crystal Morphology: An Ab Initio Study of beta-AlF3 Surfaces
J Phys Chem C 112 (16) 6515-6519 (2008) [10.1021/jp072762n]
CCLRC CSE CSE-CMSG |
Au. CL Bailey (Science and Technology Facilities Council), Au. A Wander (Science and Technology Facilities Council), Au. S Mukhopadhyay (Imperial College London), Au. BG Searle (Science and Technology Facilities Council), Au. NM Harrison (Science and Technology Facilities Council)
Ab initio surface thermodynamics in multi component environments
DL Technical Reports, DL-TR-2007-004 (2007) [application/pdf]
CCLRC CSE CSE-CMSG |
Au. S Mukhopadhyay, Au. CL Bailey, Au. A Wander, Au. BG Searle, Au. CA Muryn, Au. SLM Schroeder, et al (3)
Stability of AlF3 Surfaces in an H2O and HF Environment: An Investigation using Hybrid Density Functional Theory and Atomistic Thermodynamics
Surf Sci 601 4433 (2007) [doi:10.1016/j.susc.2007.04.231]
CCLRC CSE CSE-CMSG |
Pr.Au. JMH Thomas (STFC), Au. J Kewley (STFC), Au. RJ Allan (STFC), Au. JM Rintelman (STFC), Au. P Sherwood (STFC), Au. CL Bailey (STFC), et al (7)
Experiences with different middleware solutions on the NW-GRID
Proc. UK e-Science All Hands meeting 2007 (AHM 2007), Nottingham, UK e-Science All Hands meeting 2007 (AHM 2007), Nottingham, 10-13 Sep 2007 [application/pdf] [application/vnd.ms-powerpoint]
CCLRC CSE ESC ESC-GTG CSE-CCG CSE-CMSG ESC - SCT |
Au. S Tomic, Au. BG Searle, Au. A Wander
New EXAFS Software Release from STFC
Synchrotron Radiation News (accepted 2007)
CCLRC CSE CSE-CMSG |
Au. R Wain (CCLRC), Au. B Searle (CCLRC), Au. M Deegan (CCLRC), Au. M Guest (CCLRC), Au. C Kitchen (CCLRC), Au. I Kozin (CCLRC)
Meaningful benchmarks for scientific visualization
DL Technical Reports, DL-TR-2007-001 (2007) [application/pdf]
CCLRC CSE CSE-DisCo |
Au. A Wander (CCLRC), Au. CL Bailey (CCLRC), Au. S Mukhopadhyay, Au. BG Searle (CCLRC), Au. NM Harrison (CCLRC)
Ab initio studies of aluminium fluoride surfaces
J Mater Chem 16 1906-1910 (2006) [doi:10.1039/b600273k]
CCLRC CSE CSE-CMSG |
Au. CL Bailey (CCLRC), Au. A Wander (CCLRC), Au. BG Searle (CCLRC), Au. NM Harrison (CCLRC)
Implementation of nudged elastic band in CRYSTAL
DL Technical Reports, DL-TR-2005-003 (2005) [application/pdf]
CCLRC CSE CSE-CMSG |
Au. S Tomic, Au. BG Searle, Au. A Wander, Au. NM Harrison, Au. A Dent, Au. J Inglesfield
The DL EXCURV Package
DL Technical Reports, DL-TR-2005-001 (2005) [application/pdf]
CCLRC CSE CSE-CMSG |
Au. A Wander (CCLRC), Au. BG Searle (CCLRC), Au. CL Bailey (CCLRC), Au. NM Harrison (CCLRC)
Composition and structure of the alpha-AIF3(0001) surface
J Phys Chem 109 22935-22938 (2005)
CCLRC CSE CSE-CMSG |
Au. A Wander (CCLRC), Au. CL Bailey (CCLRC), Au. BG Searle (CCLRC), Au. S Mukhopadhyay, Au. NM Harrison (CCLRC)
Identification of possible Lewis acid sites on the beta-AlF3(100) surface: an ab initio total energy study
Phys Chem Chem Phys 7 (23) 3989-3993 (2005) [doi:10.1039/b509845a]
CCLRC CSE CSE-CMSG |
Au. PH Butler, Au. WP Joyce, Au. LF McAven, Au. BG Searle
Recursive calculation of non-primitive coupling and recoupling brakets
Can J Phys 81 1051-1066 (2003) [doi:10.1139/p03-074]
CCLRC CSE CSE-CMSG |
Au. JRB Gomes, Au. IDR Moreira, Au. P Reinhardt, Au. A Wander (CCLRC), Au. BG Searle (CCLRC), Au. NM Harrison (CCLRC), et al (1)
The structural relaxation of the alpha-Al2O3(0001) - an investigation of potential errors
Chem Phys Lett 341 412-418 (2001) [doi:10.1016/S0009-2614(01)00500-0]
CCLRC CSE CSE-CMSG |
