Dr Brian J. Salter-Duke

(Publishing as Brian J. Duke)

Computational Chemist

Place of residence: Gisborne, VIC, 3437, Australia.

E-mail: b_duke@bigpond.net.au

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

Brian.Salter-Duke at monash.edu,



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 in an adjunct position at the Faculty of Pharmacy and Pharmaceutical Sciences, Monash University (Parkville Campus). I occasionally assist students of David Chalmers and others in computational chemist. I discuss valkence bond theory regularly with Dick Harcourt at Melbourne University School of Chemistry.

The photograph above was taken in December 2016 near Five Mile Creek in Woodend, Victoria. The tree is a Black Gum.


I am a coauthor 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 at WATOC 2008, after working together since June, 2003. 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 and development of Valence Bond methods.

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

  • 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.

This research has been carried out on:


Mostly using:-

Other codes in occasional use are:-

VB2000

[Gamess]

GAMESS(UK)/Turtle

[Gaussian]

MOLCAS

CFOUR

Dalton Quantum Chemistry Program

PSI3 ab initio code

The Massively Parallel Quantum Chemistry Program - MPQC

ORCA

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


My publications are best seen on ResearcherID.

Note: Mostly published under the name "Brian J. Duke".

This still needs to be updated with some book chapters and reviews.

See an older but more complete list here.


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

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  • 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. I have served on the committee twice as Treasurer and was the first Public Officer. The Jmol wiki is also of interest, as I was trying to get Jmol installed on Wikiversity and Wikpedia, but that seems to have been accomplished without me.

[Gamess]

[mutt agent]

  • Linux. Using Linux (Ubuntu at home and Suse at Monash Parkville - have used Fedora, Slackware and Knoppix), Cygwin and other open source software.
  • Chemical education: 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 was run at both CDU and Monash. A Workshop was run Febuary 13 - 16th, 2006. Our experiment was tested and peer reviewed there, but we are now no longer developing it.

  • Chemical education: 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.

  • The philosophy of chemistry. Questions such as "Is chemistry autonomous, or can it be reduced to physics" have become increasingly important as the philosophy of chemistry has developed as a separate discipline. I have taken part in a number of email discussions and read many of the key publications, but I have yet to write anything that could seriously be worth publishing.


Current research collaborators.

  • Remco Havenith, Theoretical Chemistry Group, University of Groningen, The Netherlands.
  • Peter Karadakov, Chemistry Department, University of York, United Kingdom.
  • David Cooper, Chemistry Department, University of Liverpool, United Kingdom.
  • Jiabo Li (VB Theory and VB2000 code), New York, USA.
  • Richard Harcourt (VB Theory), University of Melbourne.
  • David Chalmers (Drug Design and ACELL Project), Faculty of Pharmacy and Pharmaceutical Sciences, Monash University.
  • Josh Hollett, Department of Chemistry, University of Winnipeg.

ACCVIP collaborators.

  • Ted Lloyd, formerly Faculty of Pharmacy and Pharmaceutical Sciences, Monash University.
  • Margaret Wong, Swinburne University of Technology.
  • Brian Yates, University of Tasmania.

Former research collaborators.

  • Vinuthaa Murthy (formerly Vinutha Ramakrishna) (ACELL Project), CDU Senior Lecturer and former Ph D student.
  • 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), Structural Biology, St. Vincent's Institute of Medical Research, 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.
  • Leo Radom, School of Chemistry, The University of Sydney.


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, full time, 1971-72, Theoretical Chemistry Department, part time, 1972-75.
  • Visiting Professor with Fritz Schaefer, Center for Computational Quantum Chemistry, University of Georgia, January - June, 1990.
  • School Visitor, Research School of Chemistry, Australian National University, Leo Radom's Group, September, 1996.

Organisations I belong to and other continuing interests.


Updated: 10 December, 2016