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Group-contribution approach to the behaviour of 2-phenyl-ethylamines in reversed-phase high-performance liquid chromatography (1981)
Journal Article
Gill, R., Alexander, S. P., & Moffat, A. C. (1981). Group-contribution approach to the behaviour of 2-phenyl-ethylamines in reversed-phase high-performance liquid chromatography. Journal of Chromatography A, 218(C), 639-646. https://doi.org/10.1016/S0021-9673%2800%2982089-0

High-performance liquid chromatography retention data are reported for 2-phenylethylamine and 30 of its derivatives, including examples of CH3 OH, OCH3, COOH, NH2 and N-oxide substitution. An octadecyl-silica column was used with an eluent of 10% met... Read More about Group-contribution approach to the behaviour of 2-phenyl-ethylamines in reversed-phase high-performance liquid chromatography.

Run-time profiling of Algol 68-R programs using DIDYMUS and SCAMP (1977)
Conference Proceeding
Brailsford, D. F., Foxley, E., Mander, K. C., & Morgan, D. J. (1977). Run-time profiling of Algol 68-R programs using DIDYMUS and SCAMP.

Information concerning the run-time behaviour of programs ("program profiling") can be of the greatest assistance in improving program efficiency. Two software devices have been developed for use on ICL 1900 Series machines to provide such informati... Read More about Run-time profiling of Algol 68-R programs using DIDYMUS and SCAMP.

Algol 68 Dialect Conversion -- a Syntactic Approach (1976)
Conference Proceeding
Brailsford, D. F., & Knott, R. D. (1976). Algol 68 Dialect Conversion -- a Syntactic Approach. In V. Rayward-Smith (Ed.),

A syntax directed package for converting Revised Algol 68 programs into Algol 68-R form, (where possible) is being developed at Nottingham. The package makes use of J.M. Foster's Syntax Improving Device (SID) [1]. The experience gained has underlined... Read More about Algol 68 Dialect Conversion -- a Syntactic Approach.

Floating s- and p-type Gaussian Orbitals (1975)
Journal Article
Brailsford, D. F., Hall, G. G., Hemming, N., & Martin, D. (1975). Floating s- and p-type Gaussian Orbitals. Chemical Physics Letters, 35(4),

The advantages of including a small number of p-type gaussian functions in a floating spherical gaussian orbital calculation are pointed out and illustrated by calculations on molecules which previously have proved to be troublesome. These include mo... Read More about Floating s- and p-type Gaussian Orbitals.

Approximate ab initio calculations and the method of molecular fragments (1975)
Conference Proceeding
Brailsford, D. F. (1975). Approximate ab initio calculations and the method of molecular fragments. In V. R. Saunders, & J. Brown (Eds.),

A two stage approach to performing ab initio calculations on medium and large sized molecules is described. The first step is to perform SCF calculations on small molecules or molecular fragments using the OPIT Program. This employs a small basis set... Read More about Approximate ab initio calculations and the method of molecular fragments.

Fast assembly of fock matrices utilising symmetry properties of the basis set (1973)
Journal Article
Brailsford, D. F., & Hylton, J. (1973). Fast assembly of fock matrices utilising symmetry properties of the basis set. Chemical Physics Letters, 18(4),

A method of assembling the elements of the Fock matrix is described which is a modification of that due to Dacre. Lists of symmetry equivalent one-electron integrals are used as pointers to abbreviate the process of collecting two-electron integrals... Read More about Fast assembly of fock matrices utilising symmetry properties of the basis set.

The OPIT system II: job control and scheduling for large applications programs (1973)
Journal Article
Brailsford, D. F., & Prentice, J. A. (1973). The OPIT system II: job control and scheduling for large applications programs. Computer Physics Communications, 5(2), https://doi.org/10.1016/0010-4655%2873%2990029-5

A strategy is described for a controlling algorithm (‘the job’) to schedule and supply many data sets (‘problems’) to a large, long-running applications program. The algorithm also controls very closely the run time environment of each problem and pr... Read More about The OPIT system II: job control and scheduling for large applications programs.

The OPIT system part I. (1973)
Journal Article
Packer, J. C., & Brailsford, D. F. (1973). The OPIT system part I. Computer Physics Communications, 5,

The OPIT program is briefly described. OPIT is a basis-set-optimising, self-consistent field, molecular orbital program for calculating properties of closed-shell ground states of atoms and molecules. A file handling technique is then put forward whi... Read More about The OPIT system part I..