P
Philip J. D. Lindan
Researcher at University of Kent
Publications - 23
Citations - 10953
Philip J. D. Lindan is an academic researcher from University of Kent. The author has contributed to research in topics: Adsorption & Density functional theory. The author has an hindex of 16, co-authored 23 publications receiving 9789 citations. Previous affiliations of Philip J. D. Lindan include Daresbury Laboratory.
Papers
More filters
Journal ArticleDOI
First-principles simulation: ideas, illustrations and the CASTEP code
Matthew D. Segall,Philip J. D. Lindan,Matt Probert,Chris J. Pickard,P. J. Hasnip,Stewart J. Clark,Mike C. Payne +6 more
TL;DR: The basics of the suject are looked at, a brief review of the theory is given, examining the strengths and weaknesses of its implementation, and some of the ways simulators approach problems are illustrated through a small case study.
Journal ArticleDOI
Hallmark of Perfect Graphene
TL;DR: Using first-principles calculations, it is shown that the adsorption of atomic hydrogen on graphene opens a substantial gap in the electronic density of states in which lies a spin-polarized gap state.
Journal ArticleDOI
Mixed dissociative and molecular adsorption of water on the rutile (110) surface
TL;DR: In this paper, first-principles density-functional methods were used to show that a monolayer of water on the rutile (110) surface contains H2O in both molecular and dissociated forms.
Journal ArticleDOI
First-principles spin-polarized calculations on the reduced and reconstructed tio2 (110) surface
TL;DR: In this article, the authors performed plane-wave pseudopotential density functional theory calculations on the stoichiometric and reduced TiO2 ~110! surface, the 231 and 132 reconstructions of the surface formed by the removal of bridging-oxygen atoms, and on the oxygen vacancy in the bulk.
Journal ArticleDOI
First-principles molecular dynamics simulation of water dissociation on TiO2 (110)
TL;DR: In this article, the authors performed first-principles molecular dynamics calculations of water adsorption on TiO2 and found that dissociative adaption occurs at the fivefold-coordinated Ti site resulting in the formation of two types of hydroxyl groups.