C. Richard A. Catlow

Research interests

Publications

• Recent developments and perspectives in CdS-based photocatalysts for water splitting

  Journal of Materials Chemistry A · 2020 · https://doi.org/10.1039/d0ta05834c

• Identification of single-site gold catalysis in acetylene hydrochlorination

  Science · 2017 · https://doi.org/10.1126/science.aal3439

• Advances in theory and their application within the field of zeolite chemistry

  Chemical Society Reviews · 2015 · https://doi.org/10.1039/c5cs00029g

• Strain and Orientation Modulated Bandgaps and Effective Masses of Phosphorene Nanoribbons

  Nano Letters · 2014 · https://doi.org/10.1021/nl501658d

• Band alignment of rutile and anatase TiO2

  Nature Materials · 2013 · https://doi.org/10.1038/nmat3697

• Crystal structure prediction from first principles

  Nature Materials · 2008 · https://doi.org/10.1038/nmat2321

• Symmetry-adapted configurational modelling of fractional site occupancy in solids

  Journal of Physics Condensed Matter · 2007 · 10.1088/0953-8984/19/25/256201

• QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

  Journal of Molecular Structure THEOCHEM · 2003 · https://doi.org/10.1016/s0166-1280(03)00285-9

• Relative energies of surface and defect states: ab initio calculations for the MgO (001) surface

  Surface Science · 2000 · https://doi.org/10.1016/s0039-6028(00)00290-9

• The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation

  Physical Chemistry Chemical Physics · 1999 · https://doi.org/10.1039/a901227c

• Radiation effects in crystalline ceramics for the immobilization of high-level nuclear waste and plutonium

  Journal of materials research/Pratt's guide to venture capital sources · 1998 · https://doi.org/10.1557/jmr.1998.0205

• De novo design of structure-directing agents for the synthesis of microporous solids

  Nature · 1996 · 10.1038/382604a0

• Oxygen Ion Migration in Perovskite-Type Oxides

  Journal of Solid State Chemistry · 1995 · https://doi.org/10.1006/jssc.1995.1320

• The role of oxygen vacancies on ceria surfaces in the oxidation of carbon monoxide

  Surface Science · 1994 · https://doi.org/10.1016/0039-6028(94)91225-4

• Local geometry of Fe3+ ions on the potassium sites in KTaO3

  Physical review. B, Condensed matter · 1993 · https://doi.org/10.1103/physrevb.47.14

• Bridging hydrodyl groups in zeolitic catalysts: a computer simulation of their structure, vibrational properties and acidity in protonated faujasites (HY zeolites)

  Chemical Physics Letters · 1992 · https://doi.org/10.1016/0009-2614(92)90030-q

• Point Defects in Materials

  Journal · 1988

• Computer Simulation Studies of Zeolite Structure

  Molecular Simulation · 1988 · 10.1080/08927028808080944

• Defect studies of doped and undoped barium titanate using computer simulation techniques

  Journal of Physics and Chemistry of Solids · 1986 · 10.1016/0022-3697(86)90182-4

• Potential models for ionic oxides

  Journal of Physics C Solid State Physics · 1985 · https://doi.org/10.1088/0022-3719/18/6/010

• Interatomic potentials for SiO2

  Journal of the Chemical Society Chemical Communications · 1984 · https://doi.org/10.1039/c39840001271

• Defect energetics in α - Al2 O3 and rutile Ti O2

  Physical review. B, Condensed matter · 1982 · 10.1103/physrevb.25.1006

• Computer Simulation of Solids

  Lecture notes in physics · 1982 · https://doi.org/10.1007/bfb0017927

• Interionic potentials for alkali halides

  Journal of Physics C Solid State Physics · 1977 · https://doi.org/10.1088/0022-3719/10/9/013

• Point defect and electronic properties of uranium dioxide

  Proceedings of the Royal Society of London A Mathematical and Physical Sciences · 1977 · 10.1098/rspa.1977.0049

Current projects

No projects listed.