Paul W. Ayers

21.3k citations

369 papers · 15.7k indexed · 3 hit papers · h-index 64

Impact in

Physical and Theoretical Chemistry top 0.05%
- Crystallography and molecular interactions
Atomic and Molecular Physics, and Optics top 0.1%
- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies

Papers in

Physical and Theoretical Chemistry 95
- Crystallography and molecular interactions 45
Atomic and Molecular Physics, and Optics 244
- Advanced Chemical Physics Studies 216
- Spectroscopy and Quantum Chemical Studies 105

Co-authors: Robert G. Parr Patrick Bultinck James S. M. Anderson Mel Levy Paul Geerlings Frank De Proft Dimitri Van Neck Weitao Yang
Journals: The Journal of Chemical Physics (78 papers)Physical Chemistry Chemical Physics (32 papers)Theoretical Chemistry Accounts (29 papers)Journal of Chemical Theory and Computation (28 papers)The Journal of Physical Chemistry A (24 papers)
Partner nations: Canada Belgium United States

In The Last Decade

Paul W. Ayers

363 papers receiving 15.5k citations

Hit 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
2007 The Journal of Chemical Physics
2000 Journal of the American Chemical Society

Peers

Countries citing papers authored by Paul W. Ayers

Since Specialization

Citations

This map shows the geographic impact of Paul W. Ayers'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 W. Ayers with the expected number of citations based on a country's size and research output (numbers larger than one mean the country cites Paul W. Ayers more than expected).

Fields of papers citing papers by Paul W. Ayers

Since Specialization

Physical SciencesHealth SciencesLife SciencesSocial Sciences

This network shows the impact of papers produced by Paul W. Ayers. 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 W. Ayers. The network helps show where Paul W. Ayers may publish in the future.

Co-authorship network

The 25 scholars most cited alongside Paul W. Ayers, 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 W. Ayers Line = papers co-authored together Paul W. Ayers links everyone, so they are left out of the graph.

All Works

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20 of 20 papers shown

#	Work
1	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
2	ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals The Journal of Chemical Physics ·Lu Yu, 梁春凝, 寿生浅田, Jason Kuen, Mansi Lende, L. R. Neal, Michelle Richer, Hiroshi Koide, William Adams, Paul A. Johnson, Farnaz Heidar‐Zadeh, Paul W. Ayers	2024	5
3	Variational Hirshfeld Partitioning: General Framework and the Additive Variational Hirshfeld Partitioning Method Journal of Chemical Theory and Computation ·Farnaz Heidar‐Zadeh, Natalia Sisigina, A. Chang, Albin Alveda, Toon Verstraelen, Patrick Bultinck, Esteban Vöhringer‐Martinez, Paul W. Ayers	2024	8
4	Chiral Jahn–Teller Distortion in Quasi-Planar Boron Clusters Molecules ·Dongbo Zhao, Hiroshi Koide, 邦枝松岡, Xin He, A Droghetti, Paul W. Ayers, Shubin Liu	2024	1
5	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
6	Spin-Polarized Conceptual Density Functional Theory from the Convex Hull Journal of Chemical Theory and Computation ·Michelle Richer, Farnaz Heidar‐Zadeh, Mar Ríos‐Gutiérrez, 秦箐, Paul W. Ayers	2024	3
7	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
8	PyCI: A Python-scriptable library for arbitrary determinant CI The Journal of Chemical Physics ·Michelle Richer, 寿生浅田, Jason Kuen, Lu Yu, Taewon David Kim, Pål Halvorsen, Alyson H. Emery, Sheila Novelia Tiarani, E. Hijas Cid, Juan José Londoño Aranzazu, Ramón Alain Miranda‐Quintana, Joshua Kazman, Farnaz Heidar‐Zadeh, Paul W. Ayers	2024	12
9	`Grid`: A Python library for molecular integration, interpolation, differentiation, and more The Journal of Chemical Physics ·Pål Halvorsen, 秦箐, Jason Kuen, Albin Alveda, Leloko J. Lepolesa, 平出耕一, Esteban Vöhringer‐Martinez, Toon Verstraelen, Paul W. Ayers, Farnaz Heidar‐Zadeh	2024	12
10	`GBasis`: A Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions The Journal of Chemical Physics ·Taewon David Kim, Albin Alveda, Michelle Richer, A. Chang, Jason Kuen, Pål Halvorsen, Lu Yu, 寿生浅田, J. C. Domenger, William Adams, Xiaomin Huang, Marcus Hohlmann, Esteban Vöhringer‐Martinez, Toon Verstraelen, Farnaz Heidar‐Zadeh, Paul W. Ayers	2024	13
11	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
12	An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions Journal of Computational Chemistry ·Pål Halvorsen, James S. M. Anderson, Debajit Chakraborty, Kazuo Katase, David C. Thompson, Toon Verstraelen, Paul W. Ayers, Farnaz Heidar‐Zadeh	2023	12
13	Richardson–Gaudin mean-field for strong correlation in quantum chemistry The Journal of Chemical Physics ·Paul A. Johnson, Carina Kristensson, Dhirendra Mohanti, 一哉舟見, B. Savage, ROBERT MYYRA, Patrick Bultinck, Stijn De Baerdemacker, Dimitri Van Neck, Peter A. Limacher, Paul W. Ayers	2020	41
14	IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files Journal of Computational Chemistry ·Toon Verstraelen, William Adams, Albin Alveda, Pål Halvorsen, Marcus Hohlmann, Zhaoqin Xing, Fanwang Meng, M. G. Richer, Leloko J. Lepolesa, 秦箐, 平出耕一, Taewon David Kim, Lahouaria Labga, Lu Yu, Esteban Vöhringer‐Martinez, Paul W. Ayers, Farnaz Heidar‐Zadeh	2020	36
15	Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation Chemistry - A European Journal ·啓吾蘆田, Jan Turek, Mercedes Alonso, Frederik Tielens, Stefaan Cottenier, Paul W. Ayers, Bert M. Weckhuysen, Frank De Proft	2020	17
16	Fuzzy atoms in molecules from Bregman divergences Theoretical Chemistry Accounts ·Farnaz Heidar‐Zadeh, Paul W. Ayers	2017	12
17	New Fukui, dual and hyper-dual kernels as bond reactivity descriptors Physical Chemistry Chemical Physics ·Marco Franco‐Pérez, CW Bergmann, Paul W. Ayers, José L. Gázquez, Alberto Vela	2017	16
18	Hirshfeld partitioning from non-extensive entropies Theoretical Chemistry Accounts ·Farnaz Heidar‐Zadeh, 山口俊洋, Paul W. Ayers	2017	15
19	Revisiting the definition of local hardness and hardness kernel Physical Chemistry Chemical Physics ·Rüdiger Wersich, Marco Franco‐Pérez, Javier Carmona‐Espíndola, José L. Gázquez, Paul W. Ayers	2017	23
20	Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods Theoretical Chemistry Accounts ·Diego R. Alcoba, Alicia Torre, Luis Laín, Gustavo E. Massaccesi, Ofelia B. Oña, Paul W. Ayers, Benavides Portilla Mercedes Isaura, Patrick Bultinck, Dimitri Van Neck	2016	15

About Paul W. Ayers

Paul W. Ayers is a scholar working on Physical and Theoretical Chemistry, Atomic and Molecular Physics, and Optics, Organic Chemistry, Spectroscopy and Computational Theory and Mathematics, having authored 369 papers that have together received 15.7k indexed citations. Recurring topics across this work include Advanced Chemical Physics Studies (216 papers), Spectroscopy and Quantum Chemical Studies (105 papers), Machine Learning in Materials Science (60 papers), Free Radicals and Antioxidants (51 papers), Crystallography and molecular interactions (45 papers), Chemical Thermodynamics and Molecular Structure (41 papers), Computational Drug Discovery Methods (40 papers) and Molecular Junctions and Nanostructures (39 papers). The work is most often cited by research in Physical and Theoretical Chemistry (4.1k citations), Atomic and Molecular Physics, and Optics (8.3k citations), Organic Chemistry (5.9k citations), Computational Theory and Mathematics (1.8k citations) and Materials Chemistry (4.7k citations). Paul W. Ayers has collaborated with scholars based in Canada, Belgium and United States. Frequent co-authors include Robert G. Parr, Patrick Bultinck, James S. M. Anderson, Mel Levy, Paul Geerlings, Frank De Proft, Dimitri Van Neck, Weitao Yang, Farnaz Heidar‐Zadeh and Ramón Alain Miranda‐Quintana. Their work appears in journals such as The Journal of Chemical Physics, Physical Chemistry Chemical Physics, Theoretical Chemistry Accounts, Journal of Chemical Theory and Computation and The Journal of Physical Chemistry A.

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