Paul Geerlings

26.3k citations

475 papers · 21.1k indexed · 5 hit papers · h-index 60

Impact in

Physical and Theoretical Chemistry top 0.02%
- Crystallography and molecular interactions
Organic Chemistry top 0.05%
- Free Radicals and Antioxidants
- Organic Chemistry Cycloaddition Reactions
- Chemical Reaction Mechanisms

Papers in

Physical and Theoretical Chemistry 141
- Crystallography and molecular interactions 61
Organic Chemistry 225
- Free Radicals and Antioxidants 64
- Synthesis and Properties of Aromatic Compounds 53
- Organic Chemistry Cycloaddition Reactions 42
- Fullerene Chemistry and Applications 40

Co-authors: Frank De Proft Wilfried Langenaeker Christian Van Alsenoy Paul W. Ayers Gregory Van Lier Stijn Fias Freija De Vleeschouwer Mercedes Alonso
Journals: The Journal of Physical Chemistry A (60 papers)Physical Chemistry Chemical Physics (39 papers)The Journal of Chemical Physics (31 papers)Chemical Physics Letters (28 papers)The Journal of Organic Chemistry (18 papers)
Partner nations: Belgium Canada United Kingdom

In The Last Decade

Paul Geerlings

468 papers receiving 20.7k citations

Hit Papers

5 papers align trajectories log scale

Conceptual density functional theory: status, prospects, issues 2020 · 302 citations

What are hit papers?

Hit papers significantly outperform the citation benchmark for their cohort. A paper qualifies if any of the following hold:

it has ≥500 total citations;
it reaches ≥1.5× the top-1% citation threshold for papers in the same subfield and year (the threshold is the minimum needed to enter the top 1%, not the average within it);
it reaches the top citation threshold in at least one of its specific research topics.

2020 Theoretical Chemistry Accounts
2019 Chemical Reviews
2007 Organic Letters
2003 Chemical Reviews
2001 Chemical Reviews

Peers

Countries citing papers authored by Paul Geerlings

Since Specialization

Citations

This map shows the geographic impact of Paul Geerlings's research. It shows the number of citations coming from papers published by authors working in each country. You can also color the map by specialization and compare the number of citations received by Paul Geerlings with the expected number of citations based on a country's size and research output (numbers larger than one mean the country cites Paul Geerlings more than expected).

Fields of papers citing papers by Paul Geerlings

Since Specialization

Physical SciencesHealth SciencesLife SciencesSocial Sciences

This network shows the impact of papers produced by Paul Geerlings. Nodes represent research fields, and links connect fields that are likely to share authors. Colored nodes show fields that tend to cite the papers produced by Paul Geerlings. The network helps show where Paul Geerlings may publish in the future.

Co-authors

The 25 scholars most cited alongside Paul Geerlings, linked wherever they have co-authored with each other. Click a name or a connecting line to browse the papers they share.

Border = papers with Paul Geerlings Line = papers co-authored together Paul Geerlings links everyone, so they are left out of the graph.

All Works

Sort: Min cites: Since: Top N: Style:

20 of 20 papers shown

#	Work
1	A statistical theory of reactivity based on molecular orbitals participation and its application to organic reactions Physical Chemistry Chemical Physics ·Javier Oller, Paul Geerlings, Frank De Proft, Pablo Jaque	2025	0
2	Exploring Intrinsic Bond Properties with the Fukui Matrix from Conceptual Density Matrix Functional Theory Journal of Chemical Theory and Computation ·Bin Wang, Paul Geerlings, Farnaz Heidar‐Zadeh, Paul W. Ayers, Frank De Proft	2025	5
3	Temperature and external fields in conceptual density functional theory Chemical Science ·Marco Franco‐Pérez, Farnaz Heidar‐Zadeh, Paul W. Ayers, Frank De Proft, Alberto Vela, José L. Gázquez, Paul Geerlings	2024	5
4	Slope of the Delocalization Function Is Proportional to Analytical Hardness The Journal of Physical Chemistry Letters ·Bin Wang, Paul Geerlings, Farnaz Heidar‐Zadeh, Paul W. Ayers, Frank De Proft	2024	2
5	Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules Journal of Chemical Theory and Computation ·Bin Wang, Paul Geerlings, Christian Van Alsenoy, Farnaz Heidar‐Zadeh, Paul W. Ayers, Frank De Proft	2023	13
6	Wandering through quantum-mechanochemistry: from concepts to reactivity and switches Physical Chemistry Chemical Physics ·Mercedes Alonso, Tom Bettens, Jochen Eeckhoudt, Paul Geerlings, Frank De Proft	2023	4
7	The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds Theoretical Chemistry Accounts ·Paul Geerlings, Christian Van Alsenoy, Frank De Proft	2023	5
8	Alkaline Earth Metals Activate N₂ and CO in Cubic Complexes Just Like Transition Metals: A Conceptual Density Functional Theory and Energy Decomposition Analysis Study Chemistry - A European Journal ·Tom Bettens, Sudip Pan, Frank De Proft, Gernot Frenking, Paul Geerlings	2020	21
9	Exploring chemical space with alchemical derivatives: alchemical transformations of H through Ar and their ions as a proof of concept Physical Chemistry Chemical Physics ·Robert Balawender, Michał Lesiuk, Frank De Proft, Christian Van Alsenoy, Paul Geerlings	2019	22
10	Molecular Property Optimizations with Boundary Conditions through the Best First Search Scheme ChemPhysChem ·Freija De Vleeschouwer, Paul Geerlings, Frank De Proft	2016	8
11	Evaluating and interpreting the chemical relevance of the linear response kernel for atoms II: open shell Physical Chemistry Chemical Physics ·Zino Boisdenghien, Stijn Fias, Christian Van Alsenoy, Frank De Proft, Paul Geerlings	2014	18
12	Reactivity of Dicoordinated Stannylones (Sn⁰) versus Stannylenes (Sn^II): An Investigation Using DFT‐Based Reactivity Indices ChemPhysChem ·Lies Broeckaert, Gernot Frenking, Paul Geerlings, Frank De Proft	2013	7
13	The Woodward Hoffmann rules regained by Conceptual Densify Functional Theory Accounts of Chemical Research ·Paul Geerlings, Paul W. Ayers, Alejando Toro-Labbé, Pratim Kumar Chattaraj, Frank De Proft	2012	3
14	Reformulating the Woodward-Hoffmann Rules in a Conceptual Density Functional Theory Context: the Case of Sigmatropic Reactions Croatica Chemica Acta ·Nick Sablon, Frank De Proft, Paul Geerlings	2009	9
15	The hardness kernel as the basis for global and local reactivity indices Journal of Computational Chemistry ·Miquel Torrent‐Sucarrat, Pedro Salvador, Miquel Solà, Paul Geerlings	2007	29
16	Hirshfeld partitioning of the electron density: Atomic dipoles and their relation with functional group properties Journal of Computational Chemistry ·Frank De Proft, Ricardo Vivas‐Reyes, Anik Peeters, Christian Van Alsenoy, Paul Geerlings	2003	50
17	Density functional theory and its application to materials : Antwerp, Belgium 8-10 June 2000 American Institute of Physics eBooks ·Victor E. Van Doren, C. Van Alsenoy, Paul Geerlings	2001	17
18	Variational calculation of the global hardness and the Fukui function via an approximation of the hardness kernel Polish Journal of Chemistry ·Frank De Proft, Paul Geerlings, Shubin Liu, Robert G. Parr	1998	13
19	Intrinsic Framework Electronegativity : a Novel Concept in Solid State Chemistry The Journal of Physical Chemistry ·KA Van Genechten, Wilfried J. Mortier, Paul Geerlings	1987	1
20	Pharmacological activity of neuroleptic drugs and physicochemical, topological and quantum chemically calculated parameters: a QSAR study VUBIR (Vrije Universiteit Brussel) ·L.M.C. Buydens, D.L. Massart, Paul Geerlings	1986	2

About Paul Geerlings

Paul Geerlings is a scholar working on Physical and Theoretical Chemistry, Organic Chemistry, Atomic and Molecular Physics, and Optics, Inorganic Chemistry and Spectroscopy, having authored 475 papers that have together received 21.1k indexed citations. Recurring topics across this work include Advanced Chemical Physics Studies (201 papers), Spectroscopy and Quantum Chemical Studies (65 papers), Free Radicals and Antioxidants (64 papers), Crystallography and molecular interactions (61 papers), Synthesis and Properties of Aromatic Compounds (53 papers), Organic Chemistry Cycloaddition Reactions (42 papers), Molecular Junctions and Nanostructures (41 papers) and Fullerene Chemistry and Applications (40 papers). The work is most often cited by research in Physical and Theoretical Chemistry (4.4k citations), Organic Chemistry (10.6k citations), Atomic and Molecular Physics, and Optics (6.6k citations), Inorganic Chemistry (2.4k citations) and Materials Chemistry (6.6k citations). Paul Geerlings has collaborated with scholars based in Belgium, Canada and United Kingdom. Frequent co-authors include Frank De Proft, Wilfried Langenaeker, Christian Van Alsenoy, Paul W. Ayers, Gregory Van Lier, Stijn Fias, Freija De Vleeschouwer, Mercedes Alonso, Michel Waroquier and V. Van Doren. Their work appears in journals such as The Journal of Physical Chemistry A, Physical Chemistry Chemical Physics, The Journal of Chemical Physics, Chemical Physics Letters and The Journal of Organic Chemistry.

Rankless uses publication and citation data sourced from OpenAlex, an open and comprehensive bibliographic database. While OpenAlex provides broad and valuable coverage of the global research landscape, it—like all bibliographic datasets—has inherent limitations. These include incomplete records, variations in author disambiguation, differences in journal indexing, and delays in data updates. As a result, some metrics and network relationships displayed in Rankless may not fully capture the entirety of a scholar's output or impact.

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