Dr. Martin Grayson
I am Martin Grayson, (M.Grayson@sheffield), from the Department of
Chemistry, but now retired. After six months of being largely out of action due to being seriously ill I am again
active in scholarship and research, having 3 papers in progress. I am part of several open source
computing, open data humanities and open science initiatives.
My main scientific interest is computational chemistry, an area where the technical possibilities have expanded so much in recent years, though as I cannot now have supercomputer grants I must limit myself to the considerable resources provided by PCs and modest clusters.
I now believe many big challenges are in the area of interpretation
of the massive amount of both experimental and computational data which have already been generated.
There are data both experimental and theoretical on the many multidimensional potential surfaces which are one of the principal data contents of chemistry.
These data must be turned into interpretations and models for human thought and textbook level models,
which are needed to make sense of the vast reserves of data. Though computing can be totally precise a lot of thought is actually done by wedding
half-baked theories to incomplete and inaccurate data! Because you have to make decisions somehow.
Around 2007 I experimented with wiki-publishing of papers and old teaching material. Initially this was very disappointing but there has now been some takeup and extension of the material by active teachers, but these particular projects were not really successful. I am looking at the use of a wiki environment for sets of data which are fluid in the sense of continually being improved or expanding.
On the humanities side I also intend to experiment to find whether a wiki environment can build a thematic catalogue of the works of musical composers whose work has not yet been catalogued. This sounds rather boring but if someone wrote 150 pieces all called just Sonata when you work in a collaborative environment you have a lot of trouble for the composers where catalogue numbers of some sort do not exist.
Martin Grayson, 10th June 2011
MG's Teaching Material on the Web
The teaching material I had on the web which is not university copyright or thought to have some concieveable commercial value has all now either been binned or assigned to the public domain.
Complete Academic Publications
(34) M. Grayson and S. J. Janusz, ``Towards a Generic Model
of Catalysis'',
Bull. Chem. Soc. Ethiop., 22, 433-440, (2008) [http://www.ajol.info].
(xx) Around 2008 - a large number of music publications, accessible from
[http://www.geocities.com/martin.grayson/index.html].
(xx) Around 2007 - several wiki publications documented at the end of this document.
(33) M. Grayson, ''The Infrared and Raman Spectroscopic Signals of HF,
HCl, HBr and HI'',
Internet Electron. J. Mol. Des., 4,
796-792, (2005) [http://www.biochempress.com].
(32) M. Grayson, ``Solvent effects on the magnetic shielding
of tertiary butyl alcohol, tertiary butyl amine and related molecules'',
Bull. Chem. Soc. Ethiop., 19,
243-255, (2005) [http://www.ajol.info].
(31) M. Grayson, ``Modelling nonlinear electrical susceptibility in
organic molecules'',
Recent Res. Devel. Quantum Chemistry,
Transworld Research Network, Trivandrum, India, 4, pp105-132 (2004).
(30) M. Grayson and G. Dagger, ``Hydrogen Bonding and Nuclear Magnetic Shielding,
Some Calculations and Interpretations'',
Recent Research Developments in Molecular Physics,
Transworld Research Network, Trivandrum, India, 2, 9-23 (2004).
(29) M. Grayson, ``Calculating and Estimating Polarizabilities and Magnetizabilities'', 2004,
this paper was both solicited for a special issue and accepted by a crummy journal with a somewhat grandiose title and had got to the galley proof stage.
It then became the subject of a dispute over whether the page charges had been paid or not, which was never resolved.
Unlike my 2002 paper it has some unique information about anisotropy which is rather useful, so I must revive the work.
(28) M. Grayson, ``Electric Field Effects on 2JHH Spin-Spin Coupling Constants'',
Int. J. Mol. Sci., 4, 218-230 (2003).
(27) M. Grayson,
``The Magnetic Shielding of Some Common Anions'',
in NMR Spectroscopic and
Structural Studies: A Collection of Invited Papers in Honour of Professor
G.A. Webb on the Occasion of his 65th Birthday,
J. Mol. Struct., 602-603, 429-436 (2002).
(26) M. Solymosi, R. J. Low, M. Grayson, M. P. Neal, M. R. Wilson
and D. J. Earl, ``Scaled Chiral Indices for Ferroelectric Liquid Crystals'',
Ferroelectrics, 277, 483-490 (2002).
(25) M. Solymosi, R. J. Low, M. Grayson and M. P. Neal,
``A Generalised Scaling of a Chiral Index for Molecules'',
J. Chem. Phys., 116, 9875-9881 (2002).
(24) M. Grayson, ``The Computation and Experimental Derivation
of NMR Shielding Polarizabilities'',
Recent Research Developments in Physical Chemistry,
Transworld Research Network, Trivandrum, India, 6, 469-494 (2002).
(23) M. Grayson, ``The Estimation of Molecular Polarizability and
Magnetizability'',
ed. S.G. Pandalai,
Recent Research Developments in Physical Chemistry,
Transworld Research Network, Trivandrum, India, 6,
437-455 (2002).
(22) M. P Neal, A. J. Parker and M. Grayson, `` Computer Simulation
of Liquid Crystalline Molecular Asymmetry and its Link to Molecular Design'',
Molecular Crystals, Liquid Crystals, 364, 313-322 (2001).
(21) M. Grayson and P. Chittenden, `` The Magnetic Shielding
Polarizabilities of Some Tetrahedral Molecules'',
International Journal of Molecular Sciences,
1, 49 (2000).
(20) M. Grayson, and S. P. A. Sauer, ``The computation of
Karplus Equation coefficients and their
components using self-consistent field and second order
polarization propagator methods'', Molecular Physics,
98, 1981 (2000).
(19) M. Grayson, ``Monopoles, Dipoles, Quadrupoles and
Octopoles, A Chemist's Perspective'',
ed. S.G. Pandalai,
Recent Res. Devel. Quantum Chemistry,
Transworld Research Network, Trivandrum, India, 1, pp1-18 (2000).
(18) W. T. Raynes, N. M. Sergeyev, M. Grayson,
and P. P. Sandor, ``Isotope shift and line broadening in the carbon-13
resonance of CH3(79Br) and CH3(81Br)'',
Magn. Reson. Chem., 35, 141-143 (1997).
(17) M. Grayson, ``Substitution Effects by SCF and Huckel Theory'',
Int. J. Quantum Chem., 61, 919-927 (1997).
(16) D. A. Dunmur, M. Grayson, B. T. Pickup and M. R. Wilson,
``The computation of molecular properties of flexible molecules'',
Molecular Physics, 90, 179-187 (1997).
(15) M. Stanley, S. E. Day, D. A. Dunmur, and M. Grayson,
``Comparison of Modelling and Experimental Values of Non-Linear Optical Coefficients
of SCE13(*)'', Ferroelectrics 179, 249 (1996).
(14) M. Grayson, ``Electrical susceptibility and molecular design'',
PhD Dissertation, The University of Sheffield (1996).
(13) M. Grayson and W. T. Raynes, ``Electric Field Effects on the Shielding of Protons
in C-H Bonds'', Magn. Reson. Chem., 33, 138 (1995).
(12) M. Grayson and W. T. Raynes, ``Electric field effects on the 13C nuclear magnetic shielding
in several organic molecules'',
Molec. Phys. 81, 533 (1994).
(11)M. Grayson and W. T. Raynes,
Chem. Phys. Lett., 224, 602 (1994).
(10) M. Grayson and W. T. Raynes, ``Electric-field effects on proton
magnetic shielding in some binary hydrides'', Chem. Phys. Lett., 218, 270 (1994)
(9) W. T. Raynes,
M. Grayson, N. M. Sergeyev and N. D. Sergeyeva, ``Cl-37 Cl-35 isotope effects on the carbon and proton shielding
in CH3Cl - measurement and theory'',
Chem. Phys. Lett., 226, 433 (1994).
(8) D. W. Bruce, R. G. Denning, M. Grayson, R. Le Lagadec, K. K. Lai,
B. T. Pickup, and A. Thornton, ``Macroscopic Non-linearities of Some
Stilbazolium Derivatives and the Calculation of their Molecular Hyperpolarizability'',
Advanced Materials for Optics and Electronics, 4 293 (1994).
(7) D. A. Dunmur, M. Grayson and S. K. Roy,
``Structure-property relationships in dopant-induced ferroelectric liquid crystals'',
Liquid Crystals, 16, 95 (1994).
(6) M. Grayson and W. T. Raynes,
``Electric field effects on the magnetic shielding of first
and second row nuclei in some simple molecules'',
Chem. Phys. Lett., 214, 473 (1993).
(5)
H. Adams, N. A. Bailey, M. Grayson, C. Ridgway, A. J. Smith, P. Taylor,
M. J. Winter and C. E. Housecroft,
``Carbene formation in the reactions of LFe(CH2)3Br(CO)2 L=Cp
or Cp*) with I-'',
Organometallics, 9, 2621 (1990).
(4) M. Grayson,
``Calculation of Molecular Properties Using Both Ab Initio and
Semi-empirical Techniques'',
Supercomputer Assisted Research, Current work on the CRAY X-MP/28,
(University of London Computer Centre,1990).
(3) W. T. Raynes, P. W. Fowler, P. Lazzeretti, R. Zanasi,
and M. Grayson,
``The effects of rotation and vibration on the carbon-13 shielding, magnetizabilities
and geometrical parameters of some methane isotopomers'', Molecular Physics,
64, 143.
(1988).
(2) M. Grayson, ``Hybrid Atomic Orbitals in Molecular
Orbital Methods'',
MSc Dissertation, The University of Sheffield (1984).
(1) M. Grayson, ``RNFREE - Keyword Free-format Input.'': Software Practice and Experience,
11, 907 (1981).
Wiki papers
Books Where I am a Principal Contributor
(1) ''Computational chemistry / Applications of molecular quantum mechanics'', Wikibooks,
[http://en.wikibooks.org/wiki/Computational_chemistry/Applications_of_molecular_quantum_mechanics].
(2) ''Mathematics_for_chemistry'', Wikibooks,
[[http://en.wikibooks.org/wiki/Mathematics_for_chemistry]] or [http://upload.wikimedia.org/wikibooks/en/d/db/Mathematics_for_chemistry.pdf].
Books Where I am a Minor Contributor
(1) ''Nanotechnology'', Wikibooks, [http://en.wikibooks.org/wiki/Nanotechnology].
(2) ''Rhetoric and Composition'', Wikibooks, [http://en.wikibooks.org/wiki/Rhetoric_and_Composition].
Papers Where I am the Principal Author
(1) ''H�ckel Theory in the 21st Century'', Interpretations in the Physical and Computational Sciences ,
[http://academia.wikia.com/wiki/H%C3%BCckel_Theory_in_the_21st_Century].
(2) ''Is there chaos in the SCF equations'', Interpretations in the Physical and Computational Sciences ,
[http://academia.wikia.com/wiki/Is_there_chaos_in_the_SCF_equations%3F].
(3) ''The Molecular Level Modelling of Coal and Its Processing'', Interpretations in the Physical and Computational Sciences ,
[http://academia.wikia.com/wiki/The_Molecular_Level_Modelling_of_Coal_and_Its_Processing].
(4) ''Computer Workshops - syllabuses, planning, practicalities and experience'',
Education in the Sciences, [http://academia.wikia.com/wiki/Computer_Workshops_-_syllabuses%2C_planning%2C_practicalities_and_experience].
(5) ''How do we teach non-university mathematics to university chemists?'',
Education in the Sciences, [http://academia.wikia.com/wiki/How_do_we_teach_non-university_mathematics_to_university_chemists%3F].
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