M
Mark J. Allen
Researcher at Durham University
Publications - 7
Citations - 500
Mark J. Allen is an academic researcher from Durham University. The author has contributed to research in topics: Density functional theory & Kohn–Sham equations. The author has an hindex of 6, co-authored 7 publications receiving 483 citations.
Papers
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Journal ArticleDOI
Helium dimer dispersion forces and correlation potentials in density functional theory.
Mark J. Allen,David J. Tozer +1 more
TL;DR: In this paper, the dispersion interaction in the helium dimer is considered from the viewpoint of the force on a nucleus, and the atomic density distortion associated with dispersion force is quantified by comparing the BD(T) dimer density with a superposition of atomic densities.
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The observation of a large gauche preference when 2-fluoroethylamine and 2-fluoroethanol become protonated.
Caroline R.S. Briggs,Mark J. Allen,David O'Hagan,David J. Tozer,Alexandra M. Z. Slawin,Andrés E. Goeta,Judith A. K. Howard +6 more
TL;DR: The energies of the gauche and anti conformers of 2-fluoroethylamine, 2- fluoroethanol and their protonated analogues are calculated using density functional theory to identify the same conformational preference.
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Energy of Excess Electrons in Nonpolar Liquids by Photoelectric Work Function Measurements
R. A. Holroyd,Mark J. Allen +1 more
TL;DR: In this paper, the energy of the excess electron state has been determined for six nonpolar liquids by a photoelectric injection method, and the functional dependence of the photocurrents on wavelength is the same in the liquid as in the vacuum and work functions can be evaluated from Fowler plots.
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Eigenvalues, integer discontinuities and NMR shielding constants in Kohn-Sham theory
Mark J. Allen,David J. Tozer +1 more
TL;DR: In this article, Kohn-Sham eigenvalues from coupled cluster electron densities were derived to approximate the magnitude of the integer discontinuity in the exact exchange-correlation potential.
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Improved NMR chemical shifts in density functional theory
TL;DR: In this article, the KT2 GGA functional was compared with those from LDA, HCTH, B97-2, B3LYP, PBE0, SAOP and MKS(B97 -2).