| 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 |
Au. W Busayaporn (Manchester U.), Au. X Torrelles (Barcelona U.), Au. A Wander (STFC Daresbury Lab.), Au. S Tomic (STFC Daresbury Lab.), Au. A Ernst (Halle), Au. B Montanari (STFC Daresbury Lab.), et al (7)
Geometric structure of TiO2(110)(1X1 : confirming experimental cclusions
Phys Rev B 81 (15) 153404 (2010) [doi:10.1103/PhysRevB.81.153404]
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 |
Au. J Kaestner (STFC Daresbury Lab.), Au. JM Carr (STFC Daresbury Lab.), Au. TW Keal (STFC Daresbury Lab.), Au. W Thiel (MPI Muelheim), Au. A Wander (STFC Daresbury Lab.), Au. P Sherwood (STFC Daresbury Lab.)
DL-FIND : an open-source geometry optimizer for atomistic simulations
J Phys Chem (accepted 2009)
CSE CSE-CCG 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. S Mukhopadhyay, Au. A Wander, Au. NM Harrison
Investigating the Lewis acidity of aluminium fluoride surfaces
IOP Conf Ser 100 012009 (2008) [10.1088/1742-6596/100/1/0...]
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. R Lindsay, Au. S Tomic, Au. A Wander, Au. M Garcia-Mendez, Au. G Thornton
A low energy electron diffraction study of TiO2(110)(2x1)-[HCOO]-
Journal of Physical Chemistry C 112 (36) 14154-14157 (2008) [doi:10.1021/jp804016d]
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. RJ Cernik, Au. R Freer, Au. C Leach, Au. C Mongkolkachit, Au. P Barnes, Au. S Jacques, et al (2)
Direct correlation between ferrite microstructure and electrical resistivity
J Appl Phys 101 104912 (2007) [doi:10.1063/1.2735400]
CCLRC CSE CSE-CMSG |
Au. TPM Goumans, Au. A Wander, Au. CRA Catlow, Au. WA Brown
Silica grain catalysis of methanol formation
Mon Notic Roy Astron Soc 382 1829 (2007)
CCLRC CSE CSE-CMSG |
Au. TPM Goumans, Au. A Wander (STFC), Au. WA Brown, Au. CRA Catlow
Structure and stability of the (001) alpha-quartz surface
Phys Chem Chem Phys 9 2146-2152 (2007) [doi:10.1039/b701176h]
CCLRC CSE CSE-CMSG |
Au. U Gross, Au. S Rudiger, Au. E Kemnitz, Au. KW Brzezinka, Au. S Mukhopadhyay, Au. CL Bailey (CCLRC), et al (2)
Vibrational analysis study of aluminum trifluoride phases
J Phys Chem A 111 5813-5819 (2007) [doi:10.1021/jp072388r]
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. JK Murthy, Au. U Gross, Au. S Rudiger, Au. VV Rao, Au. VV Kumar, Au. A Wander (CCLRC), et al (3)
Aluminum chloride as a solid is not a strong Lewis acid
J Phys Chem B 110 8314-8319 (2006) [doi:10.1021/jp0601419]
CCLRC CSE CSE-CMSG |
