Researcher
Paul Geerlings
- Research Expertise:
- Quantum chemical calculations on atomic and molecular systems and molecular interactions.
- Keywords:Chemistry (incl. biochemistry), General and logistic services
- Users of research expertise:
- Quantum chemical calculations on atomic and molecular systems and molecular interactions.
Affiliations
- General Chemistry (Research group)
Member
From1 Oct 1978 → Today - Chemistry (Department)
Member
From1 Oct 2017 → Today - Vriendenkring VUB (Office)
Member
From1 Oct 2015 → Today - Chemistry (Department)
Member
From1 Oct 1981 → 20 Oct 2022 - Chemistry (Department)
Member
From1 Oct 1978 → 30 Sep 1990
Projects
1 - 8 of 8
- Qualitative insights into conduction in molecular electronic devices using the Source-and-sink potential method and density functional theory based chemical concepts.From1 Oct 2014 → 30 Sep 2018Funding: FWO fellowships
- Conceptual and computational investigation of ligand redox-noninnocence in transition metal complexes: rational design of redox active ligandsFrom1 Oct 2013 → 1 Mar 2018Funding: FWO fellowships
- Strategic Research Programme: Conceptual Density Functional Theory: Towards a general treatment of chemical reactivity and design of molecules with optimal reactivity propertiesFrom1 Nov 2012 → TodayFunding: University - Project driven research, BOF - Concerted Research Project from 1994
- Quantum Chemistry: fundamental and applied aspects of Density Functional TheoryFrom1 Jan 2012 → 31 Dec 2016Funding: FWO scientific research network
- CCMOBIUS:Designing viable Möbius Aromatic Systems using Computational Chemistry.From1 Sep 2011 → 30 Sep 2013Funding: Marie Curie - People
- Conceptual Density Function Theory: Towards a General Treatment of Chemical Reactivity and Design of Molecules with Optimal Reactivity Properties.From1 Jan 2011 → 31 Dec 2012Funding: BOF - Concerted Research Project from 1994
- Development, implementation and application of the design of molecules with optimal properties within the framework of conceptual density functional theory.From1 Oct 2010 → 30 Sep 2016Funding: FWO fellowships
- Conceptual Density Functional Theory :alternative computational techniques for reactivity descriptors and applications on molecules, solid state and biological systemsFrom1 Jan 2008 → 31 Dec 2011Funding: FWO research project (including WEAVE projects)
Publications
1 - 10 of 96
- Mechanochemical Felkin-Anh Model: Achieving Forbidden Reaction Outcomes with Mechanical Force(2023)
Authors: Tom Bettens, Paul Geerlings, Mercedes Alonso Giner, Frank De Proft
Pages: 2046–2056 - DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science(2022)
Authors: Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Balint Aradi, Alexei, V Arbuznikov, Paul W Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, et al.
Pages: 28700-28781 - From Density Functional Theory to Conceptual Density Functional Theory and Biosystems(2022)
Authors: Paul Geerlings
- Conceptual density functional theory under pressure(2022)
Authors: Jochen Eeckhoudt, Mercedes Alonso Giner, Frank De Proft, Paul Geerlings, Tom Bettens, Bo Chen, Roberto Cammi
Pages: 9329-9350 - A Combined Experimental/Quantum-Chemical Study of Tetrel, Pnictogen, and Chalcogen Bonds of Linear Triatomic Molecules(2021)
Authors: Freija De Vleeschouwer, Frank De Proft, Özge Ergün, Wouter A. Herrebout, Paul Geerlings
- Designing Force Probes Based on Reversible 6π-Electrocyclizations in Polyenes Using Quantum Chemical Calculations(2021)
Authors: Tom Bettens, Jochen Eeckhoudt, Marvin Hoffmann, Mercedes Alonso Giner, Paul Geerlings, Andreas Dreuw, Frank De Proft
Pages: 7477-7489 - Mechanochemically Triggered Topology Changes in Expanded Porphyrins(2021)
Authors: Tom Bettens, Marvin Hoffmann, Mercedes Alonso Giner, Paul Geerlings, Andreas Dreuw, Frank De Proft
Pages: 3397-3406 - Extending conceptual DFT to include additional variables: oriented external electric field(2021)
Authors: Tom Clarys, Thijs Stuyver, Frank De Proft, Paul Geerlings
Pages: 990-1005 - Conceptual and Computational DFT-based In Silico Fragmentation Method for the Identification of MetaboliteMass Spectra(2021)
Authors: E. Cauët, Yannick Johan Vanhaegenborgh, Frank De Proft, Paul Geerlings
Pages: 101–115 - Quantum chemical modeling of mechanochemical reactivity(2021)
Authors: Tom Bettens, Frank De Proft, Mercedes Alonso Giner, Paul Geerlings
Number of pages: 286