Publications

      1. Molecular Core Binding Energies for Some Transition Metal Carbonyls and Cyclopentadienyls as Determined by X-ray Photoelectron Spectroscopy.

      D. T. Clark, and D. B. Adams, Chem. Comm. 1971, 74.

      2. Molecular Core Binding Energies and Multiplet Splitting in Cr(C0)6 Cr(C5H5)2 and Cr(hfa)3 as determined by X-ray Photoelectron Spectroscopy.

D. T. Clark and D. B. Adams, Chem. Phys. Lett., 1971, 10, 121

3. X-ray Photoelectron Studies of Pt and Pd Complexes. Observations of the Trans Influence and Distinction Between Terminal and Bridging Chlorine. 

D. T. Clark, D. B. Adams and D. Briggs, Chem. Comm., 1971, 602.

4. X-ray Photoelectron Spectra of Uranium (VI) Complexes of 8- Hydroxyquinoline. 

 D. B. Adams, D. T. Clark, A. D. Baker and M. Thompson, Chem. Comm., 1971, 1600.

5. Some New Experimental and Theoretical Considerations of Structure and Bonding in Sulphur Nitrogen Heterocycles.

D. B. Adams, A. J. Banister, D. T. Clark and D. Kilcast, Int. J. Sulphur Chem., 1971, 1, 143.

6. Halogenated Methanes. Equivalent Core and Charge Potential Models for Interpreting Core Binding Shifts.

D. T. Clark and D. B. Adams, Nature (Phys., Sci.), 1971, 234, 95.

7. Electrocyclic Ring Opening of Cyclopropyl Radical.

D. T. Clark and D. B. Adams, Nature (Phys. Sci.), 1971, 233, 121.

8. Charge Distributions in Aromatic Hydrocarbons and their Perfluoro Analogues as determined by ESCA.

D. T. Clark, D. B. Adams and D. Kilcast, Chem. Phys. Lett., 1972, 13, 439.

9. Ab Initio Molecular Orbital Calculations on ESCA Chemical Shifts Using the Equivalent Cores Method.

D. T. Clark and D. B. Adams, J. Chem. Soc. Faraday Trans. II, 1972, 68, 1918.

10. Orientation of Nucleophilic Substitution in Perfluoroindene by ESCA.

D. B. Adams, D. T. Clark, W. J. Feast, D. Kilcast, W. K. R. Musgrave and W. E. Preston, Nature (Phys. Sci.), 1972, 239, 47.

11. Structure and Bonding in Halogenated Organic Molecules as Revealed by ESCA. D. T. Clark, D. Kilcast and D. B. Adams, Faraday Discussions of the Chem. Soc. 1972, 54, 182.

12. On the Core and Valence Energy Levels of Fluorobenzene.

D. T. Clark, D. Kilcast, D. B. Adams and I. W. Scanlan, J. Electron Spectroscopy. 1972/3. 1, 153.

13. An ESCA Study of the Molecular Core Binding Energies of the Fluorobenzenes, D. T. Clark, D. Kilcast, D. B. Adams, and W. K. R. Musgrave, J. Electron Spectroscopy, 1972/3, 1, 227.

14. Interpretation of ESCA Chemical Shifts Using Minimal Slater Basis Set Calculations.

D. T. Clark and D. B. Adams, J. Electron Spectrosc. 1972/3, 1, 302.

15. Charge Distributions in Dodecafluorotricyclo (5.2.2.02,6) undeca-2,5,8- triene and Tetradecafluorotri-cyclo(6.2.2.02,7)doceca-2,6,9-triene as Determined by ESCA.

D. T. Clark, W. J. Feast, D. Kilcast, D. B. Adams and W. E. Preston, J. Fluorine Chem., 1972/73, 2, 199.

16. ESCA Studies of Square Planar Platinum Complexes; Correlations with NQR Studies.

D. T. Clark, D. Briggs and D. B. Adams, J. Chem. Soc. Dalton Trans., 1973, 169.

17. Ab Initio Calculations of Core Electron Binding Energies and Shifts in Halomethanes.

D. B. Adams and D. T. Clark, Theor. Chim. Acta, 1973., 31, 171.

18. Model Potential Energy Surfaces for Approach of an Electrophile to Acetylene and Fluoroacetylene.

D. T. Clark and D. B. Adams, Tetrahedron, 1973, 29, 1887.

19. Estimation of Core Electron Binding Energies for Free Atoms using the Equivalent Cores Approximation: Double Zeta Calculations.

D. B. Adams, J. Electron Spectroscopy, 1974, 4, 72.

20. Structure and Bonding in Diazocyclopentadiene and some of its Core and Valence Ionized States.

D. T. Clark, D. B. Adams, I. W. Scanlan and I. S. Woolsey, Chem. Phys. Lett., 1974, 25, 263.

21. Non Empirical LCAO SCF MO Investigations of Electronic Reorganizations Accompanying Core Ionizations.

D. T. Clark, I. Scanlan, J. Muller and D. B. Adams., Proceedings of SRC Atlas Symposium, No. 4, Oxford 1974, Publ. 1975.

22. An ESCA Study of the Molecular Core Binding Energies of the Chlorobenzenes. 

D. T. Clark, D. Kilcast, D. B. Adams and W. K. R. Musgrave, J. Electron 
Spectrosc., 1975, 6, 117.

23. An ESCA Study of the Fluoride Ion Induced Trimerization Product Derived from Perfluorocyclobutene.

D. T. Clark, R. D. Chambers and D. B. Adams, J. Chem. Soc. Perkin I, 1975, 647.

24. Shake-up Phenomena in Some Unsaturated Fluorocarbons.

D. T. Clark and D. B. Adams, Theor. Chim. Acta, 1975, 39, 321.

25. Some Aspects of Shake-up Phenomena in Pyridine and Perfluoropyridine.

D. T. Clark and D. B. Adams, J. Electron Spectrosc., 1975, 7, 401.

26. An Ab Initio Study of Some Phenomena Associated with Core Electron Ionization. 

D. B. Adams, J. Chem. Soc. Faraday Trans. II, 1976, 72, 383.

27. Some Aspects of Shake-up Phenomena in Some Simple Polymer Systems.

D. T. Clark, D. B. Adams, A. Dilks, J. M. Peeling and H. R. Thomas, J. Electron Spectrosc., 1976, 8, 51.

28. Estimates of Energies of Core Exchange. 

D. B. Adams, J. Electron Spectrosc., 1976, 9, 251.

29. Ab initio Study of Core Auger and Core Electron Binding Energy Shifts in some Chlorine-containing systems. D. B. Adams, J. Electron Spectrosc., 1977, 46, 220.

30. Ab initio calculations concerning core Auger shifts in some silicon compounds. 

D.B. Adams. J. Chem. Soc., Faraday II, 1977, 73, 991.

31. The correlation of core replacement energies with non-bonding s- electron density.

W.L. Jolly, C. Gin and D.B. Adams. Chem. Phys. Lett., 1977, 46, 220.

32. A CNDO/2 study of and relaxation energies and core electron binding energy shifts in some simple molecules.

D.B. Adams. J. Electron Spectrosc., 1978, 13, 123.

33. Isatogens: crystal structure, electron density calculations and 13C nuclear magnetic resonance.

D.B. Adams, M. Hooper, C.J. Swain, E.S. Raper and B. Stoddart. J. Chem. Soc. Perkin Trans. I, 1986, 1005-1010.

34. MNDO calculations and the non-planarity of arylamino groups.

D.B. Adams, J. Chem. Soc. Perkin Trans. II 1987, 247-248.

35. Biphenylenes and Heterocyclic Anaolgues of Biphenylene. Part 7. Preparation of Hexafluoro-1,8-diazabiphenylene and comparison of the site of nucleophilic substitution with frontier orbital predictions.

D.B. Adams, J.P. Kilcoyne, J.A.H. MacBride, and M. Muir. J. Chem. Research (S) 1990, 172-173. J. Chem. Research (M) 1990, 1301-1333.

36. Isatogens: Further Studies of Crystal Structure, Electron Density, and 13C and 15N NMR Spectra.

D. B. Adams, M. Hooper, A. G. Morpeth, E. S. Raper, W. Clegg, B. Stoddart. J. Chem. Soc. Perkin Trans. 2 1990, 1269-1274

37. Geometry Changes of Aryl Amino Groups Resulting from Changes in Electron Withdrawal: an ab initio Molecular Orbital Study. 

D. B. Adams. J. Chem. Soc. Perkin Trans 2, 1993, 567-571

38. The equivalent cores approximation: an ab initio study of nuclear relaxation energies and charge distributions. 

D. B. Adams. J. Electron Spectrosc. 1993, 61, 241-249

39. Full geometry optimizations of core ionized species and their equivalent core ions: an ab initio study of energies, geometries, charges and vibrational frequencies. 

D. B. Adams. J. Electron Spectrosc. 1994, 69, 117-124

Educational

      Using QM Web in Chemistry Teaching, D. B. Adams, Computers and Chemistry Education (ISSN 0964-0525), February 1998, 17, 3-4


Talks and Presentations


     3 July 1996,    A virtual presentation, “Web Tests” for TLTP for Chemistry V, CTI Centre for Chemistry, University of Liverpool


     3 & 4 Sept. 1996, Software presentation, "Interactive Tests and Tutorials using the World Wide Web", Variety in Chemistry Teaching, Royal Society of             Chemistry (Education Division), University of York


     18 Dec. 1996, Interactive Tests and Tutorials Using the World Wide Web, CTI Centre for Chemistry, University of Liverpool


     12 March 1997, "Question Mark on the Web", Scotish Business Education Group Meeting, Assessment and Technology, Napier University


     13 March 1997,     "The use of QM Web for the Production and Marking of Interactive Tests and Tutorials", Centre for Teaching and Learning Innovation,

     Glasgow Caledonian University


     18 June 1997,  "Using QM Web for Assessment", 1st Annual Computer Assisted Assessment Conference: The Use of the World Wide Web in Assessment,

     Loughborough University


     3 July 1997,  "Use of the World Wide Web for Teaching, Learning and Assessment", 4th Annual Teaching and Learning Conference, University of                    Sunderland


     8 & 9 Sept.1997, Software Presentation, "Use of the World Wide Web for the Submission and Marking of Laboratory Work", Variety in Chemistry Teaching,

     Royal Society of Chemistry (Education Division), University of York