Dr Brian J. Salter-Duke

(Publishing as Brian J. Duke)

Computational Chemist

Post: 626 Melbourne Road, Spotswood, VIC, 3015, Australia.

Phone: (61 +3) 9399 2847 (home)
Mobile: 04 2967 2997

E-mail: b_duke@bigpond.net.au

Honorary Research Associate, Monash Institute of Pharmaceutical Sciences,
Faculty of Pharmacy and Pharmaceutical Sciences, Monash University (Parkville Campus).

Brian.Salter-Duke at monash.edu,


The photograph above was taken in June 2008, unlike the previous one which was taken a decade or more ago. It shows me in my favorite place, at the table with a bottle of red wine in front of me.

This is my personal web page. I have worked in universities in four different countries since leaving Oxford University in 1963. My research interest has almost always been in theoretical and computational chemistry. I have taught those areas along with most of physical chemistry and first year general chemistry, plus some inorganic and other areas of chemistry. I took early retirement at the end of 2001 from the Northern Territory University (renamed Charles Darwin University in late 2003). I was an Honorary Fellow at NTU/CDU from early 2002 until the end of 2004. I am now continuing my research as an Honorary Research Associate with David Chalmers at the Faculty of Pharmacy and Pharmaceutical Sciences, Monash University (Parkville Campus), and with Dick Harcourt at Melbourne University School of Chemistry.

We arrived in Melbourne in mid-November, 2004, from Humpty Doo in the Northern Territory. Have a look at the house we left there. Life in an inner suburb of Melbourne is certainly very different, but we are loving it and Melbourne.

I am an author of Jiabo Li's VB2000 valence bond program, originally due to Li and McWeeny.

See my VB2000 page of tips, hints and FAQs.

The photograph on the left is myself with Jiabo, when we meet for the first time, after working together since June, 2003, at WATOC 2008. Here we are at the banquet overlooking Darling harbour in Sydney.

Areas of academic and research interest.

Computational Chemistry and Quantum Chemistry, with particular reference to:

  • Use of ab initio methods for large potential drug molecules.

  • Use of Valence Bond methods, including being author of the recent releases up to 2.1 in 2009 of the VB2000 code (see above) and Linnett's Double Quartet and Non-paired Spatial Orbital Theories.

  • Accurate calculations of structures and harmonic frequencies with particular interest in compounds of the heavier main group elements such as Al, Ga, Ge, As etc., and boron chemistry.

  • Development of Gaussian, Complete Basis Set and other model chemistry methods, with particlar reference to third row atoms. This includes the calculation of spin orbit correction terms for molecules containing third row atoms.

  • Understanding, evaluating and improving simple qualitative bonding models by using accurate quantitative models.

  • Economical methods of modelling the results of ab initio calculations.

This research is carried out on:

Other usefull links.
Mostly using:-

[Gaussian]

[Gamess]

My Gamess(US) page, and my on-line Gamess(US) manual

Other codes in use are:-

In addition to straight research in computational chemistry, I have a particular academic interest in:

SourceForge.net Logo
Wikipedia Affiliate Button
  • Wikipedia. Since the end of October 2005, I have been a dedicated Wikipedian, editing the English Wikipedia. Details of my contributions are available from my user pages. I was made an administrator on the English Wikipedia in August 2007. Some of my contributions, of course, are on computational chemistry, but I range wider. I am also active to a lesser extent on a number of other wikimedia projects, such as Meta, Wikiversity and Commons. I am also involved with Wikimedia Australia Inc. as Treasurer and Public Officer. The Jmol wiki is also of interest, as I am trying to get Jmol installed on Wikiversity and Wikpedia.

[Gamess]
[mutt agent]

  • Linux. Using Linux (Ubuntu at home and others at VCP), Cygwin and other open source software.
  • ACELL. Advancing Chemistry by Enhancing Learning in the Laboratory Project. This grew out of the Australian Physical Chemistry Enhanced Laboratory Learning Project (APCELL), where physical chemists from all Australian Universities worked together to improve laboratory experiments in Physical Chemistry. A workshop was held in January, 2001 where staff and students tested out and criticised the experiments that had been submitted. This has now been extended to all of chemistry. Our experiment (co-authored by myself, Vinutha Ramakrishna from CDU and David Chalmers from Monash) on theoretical estimates of force constants has been run at both CDU and Monash in recent years, but is no longer being run in either place. A Workshop was run Febuary 13 - 16th, 2006. Our experiment was tested and peer reviewed there.

  • ACCVIP. Teaching computational chemistry and physical chemistry making use of computers in inovative ways. This is exemplified by the ACCVIP - Australian Computational Chemistry via the Internet Project. This lead to the introduction in 1997 of a taught Master of Science in Computational Chemistry which was offered by the Northern Territory University, Swinburne University of Technology and Monash University, taught by staff from these universities plus Brian Yates from the University of Tasmania. A subset of this M Sc was offered from 1998 as a Graduate Diploma in Computational Chemistry at the Northern Territory University. These awards were unfortunately phased out and no new students have been admitted from the the beginning of 2002. Existing students were fully supported. The last student finished in early 2006, with the degree awarded by the Charles Darwin University, which is what the Northern Territory University is now regretably called. We are currently working out how to keep these materials current and available to all. This entails releasing material under the GNU Free Document License, or where this is not possible, by replacing material by open source material. The materials are being added to Wikiversity at Learning Computational Chemistry by doing. This is just one example of a wider interest in the use of the WWW to inprove chemical communication.

  • Chemical education.

  • The philosophy of chemistry.

Current research collaborators.

  • David Chalmers (Drug Design and ACELL Project), Faculty of Pharmacy and Pharmaceutical Sciences, Monash University.
  • Richard Harcourt (VB Theory), University of Melbourne.
  • Jiabo Li (VB Theory and VB2000 code), SciTech Technologies, San Diago.
  • Vinuthaa Murthy (formerly Vinutha Ramakrishna) (ACELL Project), CDU Lecturer and former Ph D student.

ACCVIP collaborators.

Former research collaborators.

  • Tony Downs, Oxford University, UK.
  • James Gauld, former NTU B Sc Honours student, now Associate Professor at University of Windsor, Canada.
  • Amanda Kernohan, former NTU B Sc Honours student.
  • Mike McKee, Auburn University, USA.
  • Tracy Nero, (Drug Design), Austin Hospital, University of Melbourne.
  • Gretel Parker, former NTU B Sc Honours student.
  • Simon Petrie (Spin orbit correction terms), Australian National University.
  • Fritz Schaefer III, Centre for Computational Chemistry, University of Georgia, USA.

Career.

Qualifications.

  • M.A. (Oxford), 1st Class Honours in Chemistry, D.Phil. (Oxford)
  • B.A. Open University in Mathematics.
  • Graduate Certificate in Tertiary Teaching, NTU.
  • C.Chem., F.R.A.C.I., F.R.S.C.

Major Visiting Positions.

  • Visiting Member of Charles Coulson's Oxford University Group, Mathematics Institute, 1971-72, Theoretical Chemistry Department, 1972-75.
  • Visiting Professor with Fritz Schaefer, Center for Computational Quantum Chemistry, University of Georgia, 1980.
  • School Visitor, Research School of Chemistry, Australian National University, Leo Radom's Group.1996.

Recent publications (since 1990).

Note: Mostly published under the name "Brian J. Duke".
  1. Is the ethylenedione radical anion linear or bent? B. J. Duke. Journal of Molecular Structure (THEOCHEM), 205, 279 - 285, 1990.
  2. Program CRYSTAL88, Ab initio all-electron LCAO-Hartree-Fock program for periodic systems. R. Dovesi, C. Pisani, C. Roetti, M. Causa and V. R. Saunders, VAX version by B. J. Duke. Quantum Chemistry Program Exchange, Program 577/VAXM, QCPE Bulletin, Volume 10, number 1, 1990.
  3. Ab initio theoretical studies of gallium compounds: I. Digallane and gallane. B. J. Duke. Journal of Molecular Structure (THEOCHEM), 208, 197 - 204, 1990.
  4. On the feasibility of using ab initio calculations, both crystal orbital and molecular orbital, to predict XPS chemical shifts in fluorinated polyethylenes. B. J. Duke and B. O'Leary. International Journal of Quantum Chemistry, Quantum Chemistry Symposium, 24, 107 - 117, 1990.
  5. Arachno-2-Gallotetraborane(10), H2GaB3H8: An ab initio molecular quantum mechanical study. B. J. Duke and H. F. Schaefer. Journal of the Chemical Society, Chemical Communications, 123 - 124, 1991
  6. The properties of small group IIIA hydrides including the cyclic and penta-coordinated structures of trialane (Al3H9) and trigallane (Ga3H9): Can dialane be isolated? B. J. Duke, C. Liang and H. F. Schaefer. Journal of the American Chemical Society, 113, 2884 - 2890, 1991.
  7. Simple mixed hydrides of boron, aluminium and gallium: AlBH6, AlGaH6 and BGaH6. M. J. van der Woerd, K. Lammertsama, B. J. Duke and H. F. Schaefer. Journal of Chemical Physics, 95, 1160 - 1167, 1991.
  8. Chlorogallanes (GaClH2, GaCl2H and GaCl3) and their dimer isomers. B. J. Duke, T. P. Hamilton and H. F. Schaefer. Inorganic Chemistry, 30, 4225 - 4229, 1991.
  9. Education in Computational Chemistry. B. J. Salter-Duke and B. O'Leary, Chemistry in Australia, 58, 539 - 541, 1991.
  10. The GAUSSIAN Programs as a Teaching Tool: A Case Study on Molecular Hydrogen. B. J. Duke and B. O'Leary, Journal of Chemical Education, 68, 529 - 533, 1992.
  11. The structure of gallium and aluminium bis(tetra-hydroborates). B. J. Duke, J. W. Gauld and H. F. Schaefer, III., Chemical Physics Letters, 230, 306 - 312, 1994.
  12. The ethylenedione anion: Elucidation of the intricate potential energy hypersurface. J. R. Thomas, B. J. DeLeeuw, P. O'Leary, H. F. Schaefer, III, B. J. Duke and B. O'Leary, Journal of Chemical Physics, 102, 6525 - 6536, 1995.
  13. A new isomer of triborane(9). B. J. Duke, J. W. Gauld and H. F. Schaefer, III, Journal of the American Chemical Society, 117, 7753 - 7755, 1995.
  14. Non-Koopmans' Molecules. B. J. Duke and B. O'Leary, Journal of Chemical Education, 72, 501 - 504, 1995.
  15. A study of the Silagermylyne (SiGeH2) molecule: A new monobridged structure. B. O'Leary, J. R. Thomas, H. F. Schaefer III, B. J. Duke and B. O'Leary, International Journal of Quantum Chemistry, Quantum Chemistry Symposium, 29, 593 - 604, 1995.
  16. The structurally-rich potential energy surface of the Alagallylyne (AlGaH2) molecule. J. R. Thomas, P. O'Leary, B. J. DeLeeuw, H. F. Schaefer III, B. J. Duke and B. O'Leary, Journal of Physical Chemistry 100, 7372 - 7379, 1996.
  17. Gaussian-2 (G2) theory for third-row elements: A systematic study of the effect of the 3d orbitals, B. J. Duke and L. Radom, Journal of Chemical Physics, 109, 3352, 1998.
  18. Learning Computational Chemistry via the Internet, B. J. Salter-Duke, M. G. Wong, E. J. Lloyd, B. F. Yates and G. J. Cross, CAL-laborate, A collaborative publication on the use of Computer Aided Learning for tertiary level physical sciences, October 1998, pages 31-33.
  19. Gallium derivatives of tetraborane(10): can bis(digallanyl) isomers exist? V. Ramakrishna, B. J. Duke and M. L. McGee, Molecular Physics, 98, 745 - 750, 2000.
  20. On the choice of spin-orbit correction terms in Gaussian model chemistries, B. J. Duke, Journal of Computational Chemistry, 22, 1552 - 1556, 2001.
  21. Extension of complete basis set model to third row elements, Journal of Chemical Physics, V. Ramakrishna and B. J. Duke, 118, 6137 - 6143, 2003.
  22. Computational Quantum Chemistry Experiments via the Web, B. F. Yates and B. J. Duke, "International Conference on Computational Science 2003, Lecture Notes in Computational Science 2660", Eds. P. M. A. Shoot et al, 132 - 141, 2003.
  23. Boranes are not highly symmetrical, B. J. Duke, Journal of Molecular Structure (THEOCHEM), 668, 147 - 150, 2004.
  24. Can the bis(diboranyl) structure of B4H10 be observed: The story continues, V. Ramakrishna and B. J. Duke, Inorganic Chemistry, 25, 8176 - 8184, 2004.
  25. Structures of Alatetraborane(10) and Gallatetralane(10) isomers, V. Ramakrishna and B. J. Duke, Molecular Physics, 103, 1139 - 1149, 2005.
  26. The role of Tyr356(7.43) and Ser190(4.57) in antagonist binding in the rat beta1-adrenergic receptor, L. A. Rezmann-Vitti, T. L. Nero, G. P. Jackman, C. A. Machida, B. J. Duke, W. J. Louis and S. N. S. Louis, Journal of Medicinal Chemistry, 49, 3467 - 3477, 2006.
  27. Spin Density of Spin-Free Valence Bond Wave Functions and its Implementation in VB2000, Jiabo Li, Brian J. Duke, Thomas M. Klapötke and Roy McWeeny, Journal of Theoretical and Computational Chemistry, 7, 853 - 867, 2008.
  28. Quantum chemical study of the intermediate complex required for iron-mediated reactivity and antimalarial activity of dispiro-1,2,4-trioxolanes, Darren J. Creek, David K. Chalmers William N. Charman and Brian J. Duke, Journal of Molecular Graphics and Modelling, 27, 394 - 400, 2008.
  29. An evaluation of the modified 6-31G* basis set for the atoms Ga-Kr using the Gaussian-3 and Gaussian-4 composite methods, Brian J. Duke, Molecular Physics, 107, 1027 - 1034, 2009.

Complete list of all publications.

Organisations I belong to and other continuing interests.

Updated: 11 August, 2010