The Development of Computational Chemistry in the United Kingdom

Reviews in Computational Chemistry

Volumn 10, Issue , 1997, Pages 271-316

  Smith, Stephen J ^a   Sutcliffe, Brian T ^a  

^a UNIVERSITY OF YORK   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

QUANTUM CHEMISTRY;

COMPUTER LIBRARY; NETWORKING; UNITED KINGDOM; VECTOR PROCESSING;

COMPUTATIONAL CHEMISTRY;

EID: 0031501961     PISSN: 10693599     EISSN: None     Source Type: Book Series    
DOI: None     Document Type: Article

References (59)

1. J. Hendry, Innovating for Failure: Government Policy and the Early British Computer Industry, MIT Press, London, 1990.
2. K. Flamm, Creating the Computer: Government, Industry and High Technology, Brookings Institution, Washington, DC, 1988.
3. S. Lavington, Early British Computers, Manchester University Press, Manchester, 1981.
4. A. Hodges, Alan Turing: The Enigma, Burnett, London, 1983.
5. J. D. Bolcer and R. B. Hermann, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1994, Vol. 5, pp. 1-63. The Development of Computational Chemistry in the United States.
6. S. Lavington, History of Manchester Computers, NCC Publications, Manchester, 1975.
7. H. O. Pritchard and F. Sumner, Phil. Mag., 45, 466 (1954). A Property of 'Repeating' Secular Determinants.
8. H. O. Pritchard and F. Sumner, Proc. R. Soc. Lond., A226, 128 (1954). The Application of Electronic Digital Computers to Molecular Orbital Problems. I. The Calculation of Bond-Lengths in Hydrocarbons.
9. H. Pritchard and F. Sumner, Proc. R. Soc. Lond., A235, 136 (1956). The Application of Electronic Digital Computers to Molecular Orbital Problems. II. A New Approximation for Hetero-atom Systems.
10. B. Gray, H. Pritchard, and F. Sumner, J. Chem. Soc., 2631 (1956). Hybridization in the Ground State of the Hydrogen Molecule-Ion.
11. H. Pritchard and F. Sumner, J. Phys. Chem., 65, 641 (1961). Complete Set Expansions for Molecular Wave Functions.
12. R. McWeeny and B. Sutcliffe, Proc. R. Soc. Lond., A273, 103 (1963). The Density Matrix in Many-Electron Quantum Mechanics. III. Generalised Product Functions for Beryllium and Four-electron Ions.
13. 2 Radical.
14. 2 Free Radical.
15. M. Wilkes, Memories of a Computer Pioneer, MIT Press, London, 1985.
16. M. Wilkes, The Radio and Electronic Engineer, 45, 332 (1975). Early Computer Developments at Cambridge: The EDSAC.
17. N. Handy, Int. Rev. Phys. Chem. 7, 351 (1988). Quantum Chemistry in the University of Cambridge.
18. C. Coulson, Biographical Memoirs of Fellows of the Royal Society, 19, 95 (1973). Samuel Francis Boys, 1911-1972.
19. -.
20. S. Boys and R. Sahni, Philos. Trans. R. Soc. Lond., A246, 463 (1954). Electronic Wave Functions. XII. The Evaluation of General Vector-Coupling Coefficients by Automatic Computation.
21. S. Boys, G. Cook, C. Reeves, and I. Shavitt, Nature, 178, 1207 (1956). Automatic Fundamental Calculations of Molecular Structure.
22. R. McWeeny, Acta. Cryst., 7, 180 (1954). X-ray Scattering by Aggregates of Bonded Atoms. IV. Applications to the Carbon Atom.
23. I. Shavitt, Israel J. Chem., 33, 357 (1993). The History and Evolution of Gaussian Basis Sets.
24. N. C. Handy, J. A. Pople, and I. Shavitt, J. Phys. Chem., 100, 6007 (1996). Samuel Francis Boys.
25. J. Kendrew, R. Dikerson, R. Strandberg, R. Hart, D. Davies, D. Phillips, and V. Shore, Nature, 185, 422, (1960). Structure of Myoglobin: A Three-Dimensional Fourier Synthesis at 2 Å Resolution.
26. M. Perutz, M. Rossmann, A. Cullis, H. Muirhead, G. Will, and A. North, Nature, 185, 416 (1960). Structure of Haemoglobin: A Three-Dimensional Fourier Synthesis at 5.5 Å Resolution Obtained by X-ray Analysis.
27. Report of the Committee on Higher Education, Cmnd. 2154, HMSO, London, 1963.
28. C. Coulson, Rev. Mod. Phys., 32, 170 (1960). The Present State of Molecular Structure Calculations.
29. M. Barnett, Rev. Mod. Phys., 35, 571 (1963). Mechanized Molecular Calculations - The POLYATOM System.
30. I. Csizmadia, M. Harrison, J. Moskowitz, and B. Sutcliffe, Theor. Chim. Acta, 6, 191 (1966). Non-empirical LCAO-MO-SCF Calculations on Organic Molecules.
31. I. Csizmadia and B. Sutcliffe, Theor. Chim. Acta, 6, 217 (1966). Preliminary Non-empirical Calculations on Formyl Fluoride.
32. MIT Technical Notes Collaborative Computational Laboratory 36, (1963). The Polyatom System, Part 1: Description of Basic Subroutines.
33. G. Diercksen and B. Sutcliffe, Theor. Chim. Acta, 34, 105 (1974). Configuration Interaction by the Method of Bonded Functions, Some Preliminary Calculations.
34. A Report of a Joint Working Group on Computers for Research, Cmnd. 2883, HMSO (Her Majesty's Stationery Office), London, 1963.
35. I. Hillier and V. Saunders, Proc. R. Soc. Lond., A320, 161 (1970). Ab-initio Molecular Orbital Calculations of the Ground and Excited States of the Permanganate and Chromate Ions.
36. R. Fletcher, Mol. Phys., 19, 55 (1970). Optimization of SCF LCAO Wave Functions.
37. R. Kari and B. Sutcliffe, Chem. Phys. Lett. 7, 149 (1970). Direct Minimisation of the Energy Functional in Some Open Shell LCAO Calculation on Atoms
38. T. Claxton and N. Smith, Theor. Chim. Acta, 22, 399 (1971). Comparison of Minimization Procedures for UHF Wave Functions.
39. J. Gerratt and I. Mills, J. Chem. Phys., 49, 1719 (1968). Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree-Fock Calculations. I.
40. J. Watson, Mol. Phys., 15, 479 (1968). Simplification of the Molecular Vibration-Rotation Hamiltonian.
41. S. Boys and N. Handy, Proc. R. Soc. Land., A311, 309 (1969). A First Solution, for LiH, of a Molecular Trans-Correlated Wave Equation by Means of Restricted Numerical Integration.
42. I. McDonald, Chem. Phys. Lett. 3, 241 (1969). Monte Carlo Calculations for One- and Two-Component Fluids in the Isothermal-Isobaric Ensemble.
43. J. Singer and K. Singer, Mol. Phys., 19, 279 (1970). The Thermodynamic Properties of Mixtures of Lennard-Jones (12-6) Liquids.
44. R. D. Levine, Quantum Mechanics of Molecular Rate Processes, Clarendon Press, Oxford, 1969.
45. D. Brailsford and B. Ford, Mol. Phys., 18, 621 (1970). Calculated Ionization Potentials of the Linear Alkanes.
46. D. Cook, P. Hollis, and R. McWeeny, Mol. Phys., 13, 553 (1967). Approximate Ab Initio Calculations on Polyatomic Molecules.
47. 19F Shielding Constants in Some Fluorobenzenes and Fluoronitrobenzenes.
48. V. R. Saunders and J. Brown, Eds., Quantum Chemistry: The State of the Art, Atlas Computer Laboratory, Science Research Council, Chilton, Oxfordshire, 1975.
49. Crystallographic Databases: Information Content, Software Systems, Scientific Applications, Publication of The Data Commission of the International Union of Crystallography, Bonn/Cambridge/Chester, 1987.
50. P. E. Bryant, in Engineering Computing Newsletter, M. R. Jane, Ed., Rutherford Appleton Laboratory, Chilton OX11 0QX, 1996, Vol. 6, p. 6. The Rise and Fall of SRCnet.
51. V. R. Saunders Ed., Correlated Wavefunctions, DL/SCI/R10, Daresbury Laboratory, Science Research Council, Warrington WA4 4AD, 1978.
52. M. F. Guest and S. Wilson, Eds., Electron Correlation, DL/SCI/R14, Daresbury Laboratory, Science Research Council, Warrington, 1979.
53. M. F. Guest and S. Wilson, The Use of Vector Processors in Quantum Chemistry: Experience in the UK, DL/SCI/P 290T, Daresbury Laboratory, Science Research Council, Warrington, 1981. (Also published in Supercomputers in Chemistry, ACS Symposium Series, 173, P. Lykos and I. Shavitt, Eds., 1981)
54. M. F. Guest and S. Wilson, The Use of Vector Processors in Quantum Chemistry: Experience in the UK, DL/SCI/P 290T, Daresbury Laboratory, Science Research Council, Warrington, 1981. (Also published in Supercomputers in Chemistry, ACS Symposium Series, 173, P. Lykos and I. Shavitt, Eds., 1981)
55. V. R. Saunders and J. H. van Lenthe, Mol. Phys., 48, 923 (1983). The Direct CI Method. A Detailed Analysis.
56. 2.
57. T. Clark, A Handbook of Computational Chemistry, Wiley, New York, 1985.
58. Future Facilities for Advanced Research Computing, published on behalf of the ABRC, UGC, and Computer Board by SERC, Swindon, 1985.
59. C. R. A. Catlow, Ed., High Performance Computing at the Atlas Centre, Rutherford Appleton Laboratory, Chilton, 1994.