| # | Title | Journal | Year | Citations |
|---|
| 1 | Structure of Hen Egg-White Lysozyme: A Three-dimensional Fourier Synthesis at 2 Å Resolution | Nature | 1965 | 1,676 |
| 2 | Structure of Hæmoglobin: A Three-Dimensional Fourier Synthesis at 5.5-Å. Resolution, Obtained by X-Ray Analysis | Nature | 1960 | 1,225 |
| 3 | The role of oxygen vacancies on ceria surfaces in the oxidation of carbon monoxide | Surface Science | 1994 | 479 |
| 4 | STANDARDIZATION OF PROGRESSIVE MATRICES, 1938 | The British Journal of Medical Psychology | 1941 | 291 |
| 5 | Structure of Some Crystalline Lysozyme-Inhibitor Complexes Determined by X-Ray Analysis At 6 Å Resolution | Nature | 1965 | 263 |
| 6 | On the Nature of Water Bound to a Solid Acid Catalyst | Science | 1996 | 254 |
| 7 | Computer Simulation Studies of Strontium Titanate | Journal of the American Ceramic Society | 1995 | 232 |
| 8 | Polyamorphic transformations in liquids and glasses | Journal of Materials Chemistry | 2004 | 216 |
| 9 | Chemioselectivity in the catalytic hydrogenation of cinnamaldehyde. Effect of metal particle morphology | Catalysis Letters | 1990 | 140 |
| 10 | Divergent-beam X-ray photography of crystals | Philosophical Transactions of the Royal Society A | 1947 | 127 |
| 11 | Stereochemistry of Cupric Compounds | Nature | 1957 | 120 |
| 12 | Computer-simulation studies of extrinsic defects inLiNbO3crystals | Physical Review B | 1991 | 113 |
| 13 | The state of detergent solubilised light-harvesting chlorophyll-a/b protein complex as monitored by picosecond time-resolved fluorescence and circular dichroism | Biochimica Et Biophysica Acta - Bioenergetics | 1987 | 110 |
| 14 | Modelling the effect of water on the surface structure and stability of forsterite | Physics and Chemistry of Minerals | 2000 | 110 |
| 15 | An ab initio study of methanol adsorption in zeolites | Chemical Physics Letters | 1993 | 101 |
| 16 | A quantitative description of the active sites in the dehydrated acid catalyst HSAPO-34 for the conversion of methanol to olefins | Catalysis Letters | 1996 | 101 |
| 17 | Thermal conductivity of elemental crystalline silicon clathrate Si136 | Applied Physics Letters | 2003 | 98 |
| 18 | Determination of the Structure of Distorted TiO6Units in the Titanosilicate ETS-10 by a Combination of X-ray Absorption Spectroscopy and Computer Modeling | The Journal of Physical Chemistry | 1996 | 78 |
| 19 | Hole localization in [AlO4]0 defects in silica materials | Journal of Chemical Physics | 2005 | 74 |
| 20 | Note on Coriolis Coupling Terms in Polyatomic Molecules | Physical Review | 1939 | 73 |
| 21 | A computer modeling study of defect and dopant states in SnO2 | Journal of Solid State Chemistry | 1990 | 72 |
| 22 | Structure of the n=2 and n=∞ member of the Ruddlesden-Popper series, Srn+1SnnO3n+1 | Solid State Sciences | 2000 | 70 |
| 23 | New catalysts for clean technology | Journal of Molecular Catalysis A | 2002 | 68 |
| 24 | Cation Mobility and the Sorption of Chloroform in Zeolite NaY: Molecular Dynamics Study | Journal of Physical Chemistry B | 2005 | 62 |
| 25 | Determining the structure of active sites, transition states and intermediates in heterogeneously catalysed reactions | Chemical Communications | 2002 | 59 |
| 26 | Ab InitioQuantum Mechanical Study of the Structure and Stability of the Alkaline Earth Metal Oxides and Peroxides | Journal of Solid State Chemistry | 1998 | 57 |
| 27 | Löwenstein's rule in zeolite A: A computational study | Zeolites | 1992 | 54 |
| 28 | Diffusion of Methanol in Zeolite NaY: A Molecular Dynamics Study | Journal of Physical Chemistry B | 2007 | 54 |
| 29 | Thermodynamic and kinetic factors in the hydrothermal synthesis of hybrid frameworks: zinc 4-cyclohexene-1,2-dicarboxylates | Chemical Communications | 2006 | 52 |
| 30 | TTF based charge transfer salts of [M(NCS)4(C9H7N)2]− where M = Cr, Fe and C9H7N = isoquinoline; observation of bulk ferrimagnetic order | Dalton Transactions RSC | 2000 | 48 |
| 31 | TTF based charge transfer salts of [Cr(NCS)4(phen)]−: bulk magnetic order and crystal structures of the TTF, TMTTF (tetramethyltetrathiafulvalene) and TMTSF (tetramethyltetraselenafulvalene) derivatives † | Dalton Transactions RSC | 2000 | 48 |
| 32 | A theoretical study of the energetics and IR frequencies of hydroxyl defects in forsterite | Journal of Geophysical Research | 2003 | 47 |
| 33 | The structure of haemoglobin VIII. A three-dimensional Fourier synthesis at 5.5 Å resolution: determination of the phase angles | Proceedings of the Royal Society of London Series A, Mathematical and Physical Sciences | 1961 | 45 |
| 34 | The First Proton-Conducting Metallic Ion-Radical Salts | Angewandte Chemie - International Edition | 2005 | 44 |
| 35 | Proton-containing defects at forsterite {010} tilt grain boundaries and stepped surfaces | American Mineralogist | 2000 | 43 |
| 36 | Atomistic models of carbonate minerals: Bulk and surface structures, defects, and diffusion | Molecular Simulation | 2002 | 41 |
| 37 | Geometry and electronic structure of [0001]/(1230) Σ = 7 symmetric tilt boundary in ZnO | Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties | 2000 | 40 |
| 38 | Adsorption of Non Polar and Quadrupolar Gases in Siliceous Faujasite: Molecular Simulations and Experiments | Adsorption | 2005 | 39 |
| 39 | Theoretical and Experimental Investigations on the Morphology of Pharmaceutical Crystals | Journal of Pharmaceutical Sciences | 2002 | 38 |
| 40 | Ab initiototal-energy pseudopotential calculations for polymorphicB2O3crystals | Physical Review B | 1995 | 35 |
| 41 | Synthesis, Structure, and Electronic Properties of LaCa2Mn2O7 | Chemistry of Materials | 2000 | 35 |
| 42 | Deviations from planarity of copper-oxygen sheets inCa0.85Sr0.15CuO2 | Physical Review B | 1991 | 33 |
| 43 | Theoretical and Experimental Characterisation of Magnetic Microbubbles | Ultrasound in Medicine and Biology | 2012 | 32 |
| 44 | Combined EXAFS and XRD for the in situ structural elucidation of solid catalysts under operating conditions | Catalysis Letters | 1993 | 31 |
| 45 | Rationally Designed Inorganic Catalysts for Environmentally Compatible Technologies | Angewandte Chemie | 1994 | 31 |
| 46 | New Molecular Charge Transfer Salts of BEDT-TTF, Bis(ethylenedithio) Tetrathiafulvalene, with Thiocyanato-Complex Anions: (BEDT-TTF)4[Fe(NCS)6]·CH2Cl2 and (BEDT-TTF)2[Cr(NCS)4(bipym)]·0.15H2O | Journal of Solid State Chemistry | 2001 | 31 |
| 47 | Field-induced partial order in the spin ice dysprosium titanate | Applied Physics A: Materials Science and Processing | 2002 | 31 |
| 48 | Use of an Acetylene-filled Counter for Natural Radiocarbon | Nature | 1953 | 30 |
| 49 | Particle size studies of supported metal catalysts: a comparative study by X-ray diffraction, EXAFS and electron microscopy | Catalysis Letters | 1994 | 30 |
| 50 | Clinoptilolite–heulandite polymorphism: structural features from computer simulation | Physical Chemistry Chemical Physics | 2000 | 28 |
