P
Paul Geerlings
Researcher at Vrije Universiteit Brussel
Publications - 502
Citations - 20663
Paul Geerlings is an academic researcher from Vrije Universiteit Brussel. The author has contributed to research in topics: Density functional theory & Ab initio. The author has an hindex of 58, co-authored 493 publications receiving 18259 citations. Previous affiliations of Paul Geerlings include McMaster University & Wrocław University of Technology.
Papers
More filters
Journal ArticleDOI
Conceptual density functional theory.
TL;DR: This chapter discusses the development of DFT as a tool for Calculating Atomic andMolecular Properties and its applications, as well as some of the fundamental and Computational aspects.
Journal ArticleDOI
Conceptual and Computational DFT in the Study of Aromaticity
Journal ArticleDOI
Ab initio study of the elastic properties of single-walled carbon nanotubes and graphene
TL;DR: The first all-electron ab initio study of Young's modulus and Poisson ratio for a number of closed single-walled nanotubes is presented in this paper.
Journal ArticleDOI
Conceptual DFT: the chemical relevance of higher response functions.
Paul Geerlings,F. De Proft +1 more
TL;DR: In this contribution, a short overview of the shortcomings of the simplest, first order response functions is illustrated leading to a description of chemical bonding in a covalent interaction in terms of interacting atoms or groups, governed by electrostatics with the tendency to polarize bonds on the basis of electronegativity differences.
Journal ArticleDOI
Influence of the π–π interaction on the hydrogen bonding capacity of stacked DNA/RNA bases
TL;DR: The experimentally observed stacking arrangement between consecutive bases in DNA and RNA/DNA double helices is shown to enhance their hydrogen bonding ability as opposed to gas phase optimized complexes, and the MEP minima on surfaces around the bases in experimental structures show that their hydrogen bonded capacity increases when taking more neighboring (intra-strand) stacking partners into account.