Predicting the templating ability of organic additives for the synthesis of microporous materials DW Lewis, CM Freeman, CRA Catlow The Journal of Physical Chemistry 99 (28), 11194-11202, 1995 | 228 | 1995 |
De novo prediction of inorganic structures developed through automated assembly of secondary building units (AASBU method) C Mellot Draznieks, JM Newsam, AM Gorman, CM Freeman, G Férey Angewandte Chemie International Edition 39 (13), 2270-2275, 2000 | 209 | 2000 |
Molecular dynamics studies of hydrocarbon diffusion in zeolites CRA Catlow, CM Freeman, B Vessal, SM Tomlinson, M Leslie Journal of the Chemical Society, Faraday Transactions 87 (13), 1947-1950, 1991 | 197 | 1991 |
Molecular mechanics study of oligomeric models for poly (ferrocenylsilanes) using the extensible systematic forcefield (ESFF) S Barlow, AL Rohl, S Shi, CM Freeman, D O'Hare Journal of the American Chemical Society 118 (32), 7578-7592, 1996 | 168 | 1996 |
Computing the location and energetics of organic molecules in microporous adsorbents and catalysts: a hybrid approach applied to isometric butenes in a model zeolite CM Freeman, CRA Catlow, JM Thomas, S Brode Chemical physics letters 186 (2-3), 137-142, 1991 | 142 | 1991 |
Computer-assisted screening of zeolite catalysts for the selective isopropylation of naphthalene JA Horsley, JD Fellmann, EG Derouane, CM Freeman Journal of Catalysis 147 (1), 231-240, 1994 | 136 | 1994 |
Three dimensional pharmacophore modeling of human CYP17 inhibitors. Potential agents for prostate cancer therapy OO Clement, CM Freeman, RW Hartmann, VD Handratta, TS Vasaitis, ... Journal of medicinal chemistry 46 (12), 2345-2351, 2003 | 130 | 2003 |
Inorganic crystal structure prediction using simplified potentials and experimental unit cells: application to the polymorphs of titanium dioxide CM Freeman, JM Newsam, SM Levine, CRA Catlow Journal of Materials Chemistry 3 (5), 531-535, 1993 | 109 | 1993 |
Interatomic potentials for oxides CRA Catlow, CM Freeman, MS Islam, RA Jackson, M Leslie, ... Philosophical Magazine A 58 (1), 123-141, 1988 | 108 | 1988 |
A computer modeling study of defect and dopant states in SnO2 CM Freeman, CRA Catlow Journal of solid state chemistry 85 (1), 65-75, 1990 | 106 | 1990 |
H in α-Zr and in zirconium hydrides: solubility, effect on dimensional changes, and the role of defects M Christensen, W Wolf, C Freeman, E Wimmer, RB Adamson, ... Journal of Physics: Condensed Matter 27 (2), 025402, 2014 | 99 | 2014 |
Recent studies using static simulation techniques CRA Catlow, CM Freeman, RL Royle Physica B+ C 131 (1-3), 1-12, 1985 | 90 | 1985 |
Bridging hydroxyl groups in faujasite: periodic vs cluster density functional calculations JR Hill, CM Freeman, B Delley The Journal of Physical Chemistry A 103 (19), 3772-3777, 1999 | 85 | 1999 |
Theoretical study of structural and electronic properties of H-silsesquioxanes KH Xiang, R Pandey, UC Pernisz, C Freeman The Journal of Physical Chemistry A 102 (44), 8704-8711, 1998 | 82 | 1998 |
Effect of alloying elements on the properties of Zr and the Zr–H system M Christensen, W Wolf, CM Freeman, E Wimmer, RB Adamson, ... Journal of nuclear materials 445 (1-3), 241-250, 2014 | 78 | 2014 |
Diffusion of point defects, nucleation of dislocation loops, and effect of hydrogen in hcp-Zr: Ab initio and classical simulations M Christensen, W Wolf, C Freeman, E Wimmer, RB Adamson, ... Journal of Nuclear Materials 460, 82-96, 2015 | 76 | 2015 |
Prediction of template location via a combined Monte Carlo–simulated annealing approach AP Stevens, AM Gorman, CM Freeman, PA Cox Journal of the Chemical Society, Faraday Transactions 92 (12), 2065-2073, 1996 | 62 | 1996 |
Accuracy in powder diffraction II JM Newsam, MW Deem, CM Freeman NIST Special Publication 846, 80-91, 1992 | 61 | 1992 |
Lost hydrogen bonds and buried surface area: rationalising stability in globular proteins HJ Savage, CJ Elliott, CM Freeman, JL Finney Journal of the Chemical Society, Faraday Transactions 89 (15), 2609-2617, 1993 | 59 | 1993 |
Use of force fields in materials modeling JR Hill, CM Freeman, L Subramanian Reviews in computational chemistry, 141-216, 2000 | 56 | 2000 |