References
- Mitchell , P. C.H. 1977 . “ Reactions over sulphide catalysts ” . In Catalysis (Specialist Periodical Report) , Edited by: Kemball , C. Vol. 1 , 204 – 240 . London : The Chemical Society . P.C.H. Mitchell, Sulphide Catalysts: characterization and reactions including hydrodesulphurization, pp. 175–209 in Catalysis (Specialist Periodical Report), ed. Kemball, C., and Dowden, D. A., Vol. 4, The Chemical Society, London (1982); R. Candia, O. Sorensen, J. Villadsen, N.Y. Topsoe, B.S. Clausen and H. Topsoe, Bull. Soc. Chim. Belg., 93, 763 (1984); S. Kasztelan, H. Toulhoat, J. Grimblot and J.P. Bonelle, “A geometrical model of hydrotreating catalysts”. Prediction of catalytic activity variation with composition, Appl. Catal., 13, 127 (1984).
- Drew , M. G.B. , Mitchell , P. C.H. and Kasztelan , S. 1990 . Computer modelling of a molybdenum disulphide catalyst . J. Chem. Soc. Faraday , 86 : 697
- Joffre , J. , Lerner , D. A. and Geneste , P. 1984 . Quantum chemical studies of the adsorption of thiophene on MoS2 hydroprocessing sites . Bull. Soc. Chim. Belg. , 93 : 831 S. Harris and R.R. Chianelli, Theoretical Studies of transition metal sulfide hydrodesulphurization catalysts, pp. 206–255 in Theoretical Aspects of Heterogeneous Catalysis, ed. Moffatt, J.B., van Nostrand Reinhold, New York (1990).
- Burkert , U. and Allinger , N. L. 1982 . “ Molecular mechanics ” . In ACS Monograph , 177 New York, , U.S.A. : American Chemical Society .
- Adam , K. R. , Antolovich , M. , Brigden , L. G. and Lindoy , L. F. 1991 . Comparative molecular mechanics study of the low-spin nickel (II) complexes of an extended series of tetraaza macrocycles . J. Am. Chem. Soc. , 113 : 3346
- Drew , M. G.B. and Yates , P. C. 1989 . Molecular graphics investigation of macrocyclic complexes . Pure and Applied Chem. , 61 : 835
- 1987 . Currently distributed by Fraser-Williams Computer Services , Warrington, Poynton, Cheshire, , U.K., U.K. : PC-CHEMMOD system, U-micro Computers .
- 1991 . Warrington, , U.K. : S.E.R.C. Chemical Databank System (CDS), ICSD component, update, S.E.R.C. Daresbury Laboratory .
- White , D. N. J. 1986 . CHEMMIN program, block-diagonal Newton-Raphson energy minimisation , University of Glasgow . personal communication
- White , D. N.J. , Ruddock , J. N. and Edgington , P. R. 1989 . “ Molecular mechanics ” . In Computer Aided Molecular Design , Edited by: Richards , W. G. 22 – 42 . IBC Technical Services .
- Drew , M. G.B. and Yates , P. C. 1987 . Molecular mechanics studies of a series of dicopper complexes of a 20-membered macrocycle containing differing types of bridges between the metal centres . J. Chem. Soc. Dalton Trans. , : 2563
- Ferguson , D. M. and Raber , D. J. 1989 . “ MM2MX program, contained within RIPS, Random Incremental Pulse Search Program ” . In Q.C.P.E. Program No 588, Quantum Chemistry Program Exchange , Indiana, , U.S.A. : Indiana University, Chemistry Department .
- Drew , M. G.B. and Santos , M. A. 1992 . Molecular mechanics studies of the conformations of metal complexes of 1,4,7,10,13,16-hexaazacyclooctadecane, calculations of macrocyclic cavity size . Structural Chemistry , accepted for publication in
- Bronsema , K. D. , De Boer , J. L. and Jellinek , F. 1986 . On the structure of molybdenum diselenide and disulfide . Z. Anorg. Allg. Chem. , 540 : 15
- Ewald , P. P. and Hermann , C. 1931 . Strukturbericht 1913–1928, Crystal structure of MoS2 . Z. Kristallogr, Erganzungsband , 164 : 214
- Wyckoff , R. W.G. 1963 . “ Crystal Structure of MoS2 ” . In Crystal Structures , 2nd ed. Vol. 1 , 280 New York : Interscience Publ. .
- Schoenfeld , B. , Huang , J. J. and Moss , S. C. 1983 . Anisotropic mean-squares displacements (MSD) in single crystals of 2H- and 3R-MoS2 . Acta Cryst., Series B , 39 : 404
- Wieting , T. J. 1971 . Infrared and Raman studies of long wavelength optical phonons in hexagonal MoS2 . Phys. Rev. , B3 : 4286
- Rinaldi , D. , Hoggan , P. E. and Cartier , A. 1989 . “ GEOMOS program, Semi-Empirical SCF System for Dealing with Solvent Effects and Solid Surface Adsorption ” . In Q.C.P.E. 584, Quantum Chemistry Program Exchange , Indiana, , U.S.A. : Indiana University .
- Pople , J. A. and Beveridge , D. L. 1970 . Approximate Molecular Orbital Theory , New York, , U.S.A. : McGraw-Hill .
- Breuer , M. and Hagele , G. 1989 . Determination of approximate force field parameters . Computers in Chem. , 13 : 123
- Hopfinger , A. J. and Pearlstein , R. A. 1984 . Molecular mechanics force-field parameterisation procedures . J. Comp. Chem. , 5 : 486
- Zhong-Xin , M. A. and Shu-Shan , D. A.I. 1989 . Ab initio studies on the electronic structure of the compiexes containing Mo-S bond using relativistic effective core potentials . Acta Chim. Sinica, (English Edition) , 3 : 201
- Abraham , R. J. and Grant , G. H. 1988 . A molecular mechanics study of the Si-O bond and alkyl-silanes . J. Comp. Chem. , 9 : 709
- Allinger , N. L. and Yuh , Y. H. 1977 . “ MM2(77) program, Molecular Mechanics ” . In Q.C.P.E. 395, Quantum Chemistry Program Exchange , Indiana, , U.S.A. : Indiana University .
- Brubaker , G. R. and Johnson , D. W. 1984 . Molecular mechanics calculations in coordination chemistry . Coord. Chem. Rev. , 53 : 1
- 1985 . “ General Purpose Statistical Package ” . In MINITAB, Version 5.1.3. , 1680 Pennsylvania, , U.S.A. : Minitab Inc., State College .
- Allred , A. L. and Rochow , E. G. 1958 . A scale of electronegativity based on electrostatic force . J. Inorg. Nucl. Chem. , 5 : 264 A.L. Allred and E.G. Rochow, Electronegativities of carbon, silicon, germanium, tin and lead, J. Inorg. Nucl. Chem., 5, 269 (1958); E.J. Little Jr. and M.M. Jones, “A complete table of electronegativities”, J. Chem. Educ., 37, 231 (1960): T. Moeller, “Inorganic Chemistry—A modern introduction”, John Wiley and Sons, New York, U.S.A. (1982).