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List of works by Paul Geerlings

Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides

scientific article published on 17 January 2012

Characterization of chalcogen bonding interactions via an in-depth conceptual quantum chemical analysis

scientific article published on 10 November 2017

Electrophilicity and Nucleophilicity Index for Radicals

scientific article published in 2007

Exploring chemical space with alchemical derivatives: alchemical transformations of H through Ar and their ions as a proof of concept

scientific article published on 01 November 2019

Extending conceptual DFT to include additional variables: oriented external electric field

scientific article published on 06 January 2021

Reactivity of activated versus nonactivated 2-(bromomethyl)aziridines with respect to sodium methoxide: a combined computational and experimental study

scientific article published on 10 October 2011

The hunt for reactive alkynes in bio-orthogonal click reactions: insights from mechanochemical and conceptual DFT calculations

scientific article published in 2020

Trans effect and trans influence: importance of metal mediated ligand-ligand repulsion

scientific article

Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics

scientific article

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