Paul W Ayers (P W Ayers, Paul Ayers)

ResearcherID ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 50

Top Topics

Density Functional Theory

Top Venues

The journal of physical chemistry. A

Journal of chemical theory and computation

The Journal of chemical physics

Journal of computational chemistry

This page only lists publications with an associated author ORCID identifier.

Publications

Dongbo Zhao, Yilin Zhao, Tianlv Xu, Xin He, Shankai Hu, Paul W Ayers, Shubin Liu
Chiral Jahn-Teller Distortion in Quasi-Planar Boron Clusters. Molecules (Basel, Switzerland) 29 (7) (2024)
Michelle Richer, Farnaz Heidar-Zadeh, Mar Ríos-Gutiérrez, Xiaotian Derrick Yang, Paul W Ayers
Spin-Polarized Conceptual Density Functional Theory from the Convex Hull. Journal of chemical theory and computation 20 (11) (2024)
Dongbo Zhao, Yilin Zhao, Enhua Xu, Wenqi Liu, Paul W Ayers, Shubin Liu, Dahua Chen
Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates. Journal of chemical theory and computation (2024)
Xin He, Meng Li, Chunying Rong, Dongbo Zhao, Wenjian Liu, Paul W Ayers, Shubin Liu
Some Recent Advances in Density-Based Reactivity Theory. The journal of physical chemistry. A (2024)
Dongbo Zhao, Yilin Zhao, Tianlv Xu, Xin He, Shankai Hu, Paul W Ayers, Shubin Liu
Chiral Jahn-Teller Distortion in Quasi-Planar Boron Clusters. Molecules (Basel, Switzerland) 29 (7) (2024)
Xin He, Tian Lu, Chunying Rong, Wenjian Liu, Paul W Ayers, Shubin Liu
Energetic Information from Information-Theoretic Approach in Density Functional Theory as Quantitative Measures of Physicochemical Properties. Journal of chemical theory and computation 20 (14) (2024)
Dongbo Zhao, Yilin Zhao, Tianlv Xu, Xin He, Shankai Hu, Paul W Ayers, Shubin Liu
Chiral Jahn-Teller Distortion in Quasi-Planar Boron Clusters. Molecules (Basel, Switzerland) 29 (7) (2024)
Ramón Alain Miranda-Quintana, Taewon D Kim, Rugwed A Lokhande, M Richer, Gabriela Sánchez-Díaz, Pratiksha B Gaikwad, Paul W Ayers
Flexible Ansatz for N -Body Perturbation Theory. The journal of physical chemistry. A (2024)
Xin He, Meng Li, Chunying Rong, Dongbo Zhao, Wenjian Liu, Paul W Ayers, Shubin Liu
Some Recent Advances in Density-Based Reactivity Theory. The journal of physical chemistry. A 128 (7) (2024)
Dongbo Zhao, Yilin Zhao, Enhua Xu, Wenqi Liu, Paul W Ayers, Shubin Liu, Dahua Chen
Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates. Journal of chemical theory and computation (2024)
Dongbo Zhao, Yilin Zhao, Enhua Xu, Wenqi Liu, Paul W Ayers, Shubin Liu, Dahua Chen
Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates. Journal of chemical theory and computation 20 (6) (2024)
Ramón Alain Miranda-Quintana, Taewon D Kim, Rugwed A Lokhande, M Richer, Gabriela Sánchez-Díaz, Pratiksha B Gaikwad, Paul W Ayers
Flexible Ansatz for N -Body Perturbation Theory. The journal of physical chemistry. A 128 (17) (2024)
Michelle Richer, Farnaz Heidar-Zadeh, Mar Ríos-Gutiérrez, Xiaotian Derrick Yang, Paul W Ayers
Spin-Polarized Conceptual Density Functional Theory from the Convex Hull. Journal of chemical theory and computation (2024)
Xin He, Tian Lu, Chunying Rong, Wenjian Liu, Paul W Ayers, Shubin Liu
Energetic Information from Information-Theoretic Approach in Density Functional Theory as Quantitative Measures of Physicochemical Properties. Journal of chemical theory and computation (2024)
Dongbo Zhao, Yilin Zhao, Xin He, Paul W Ayers, Shubin Liu
Efficient and accurate density-based prediction of macromolecular polarizabilities. Physical chemistry chemical physics : PCCP 25 (3) (2023)
Alireza Tehrani, James S M Anderson, Debajit Chakraborty, Juan I Rodriguez-Hernandez, David C Thompson, Toon Verstraelen, Paul W Ayers, Farnaz Heidar-Zadeh
An information-theoretic approach to basis-set fitting of electron densities and other non-negative functions. Journal of computational chemistry 44 (25) (2023)
Dongbo Zhao, Xin He, Paul W Ayers, Shubin Liu
Excited-State Polarizabilities: A Combined Density Functional Theory and Information-Theoretic Approach Study. Molecules (Basel, Switzerland) 28 (6) (2023)
Dongbo Zhao, Xin He, Paul W Ayers, Shubin Liu
Excited-State Polarizabilities: A Combined Density Functional Theory and Information-Theoretic Approach Study. Molecules (Basel, Switzerland) 28 (6) (2023)
Dongbo Zhao, Yilin Zhao, Xin He, Paul W Ayers, Shubin Liu
Efficient and accurate density-based prediction of macromolecular polarizabilities. Physical chemistry chemical physics : PCCP 25 (3) (2023)
Dongbo Zhao, Yilin Zhao, Xin He, Paul W Ayers, Shubin Liu
Efficient and accurate density-based prediction of macromolecular polarizabilities. Physical chemistry chemical physics : PCCP 25 (3) (2023)
Bin Wang, Paul Geerlings, Christian Van Alsenoy, Farnaz Heider-Zadeh, Paul W Ayers, Frank de Proft
Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules. Journal of chemical theory and computation (2023)
Dongbo Zhao, Xin He, Paul W Ayers, Shubin Liu
Excited-State Polarizabilities: A Combined Density Functional Theory and Information-Theoretic Approach Study. Molecules (Basel, Switzerland) 28 (6) (2023)
Nicholas R Andreychuk, Balamurugan Vidjayacoumar, Jeffrey S Price, Sophie Kervazo, Craig A Peeples, David J H Emslie, Valérie Vallet, André Severo Pereira Gomes, Florent Réal, Georg Schreckenbach, Paul W Ayers, Ignacio Vargas-Baca, Hilary A Jenkins, James F Britten
Uranium(iv) alkyl cations: synthesis, structures, comparison with thorium(iv) analogues, and the influence of arene-coordination on thermal stability and ethylene polymerization activity. Chemical science 13 (46) (2022)
Taewon D Kim, M Richer, Gabriela Sánchez-Díaz, Ramón Alain Miranda-Quintana, Toon Verstraelen, Farnaz Heidar-Zadeh, Paul W Ayers
Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry. Journal of computational chemistry (2022)
Dongbo Zhao, Yilin Zhao, Xin He, Paul W Ayers, Shubin Liu
Efficient and accurate density-based prediction of macromolecular polarizabilities. Physical chemistry chemical physics : PCCP (2022)
Andrew M Wibowo-Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V Arbuznikov, Paul W Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T Daniel Crawford, Frank de Proft, John F Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Soumen Ghosh, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas I Gidopoulos, Peter M W Gill, Paola Gori-Giorgi, Andreas Görling, Timothy Gould, Stefan Grimme, Oleg V Gritsenko, Hans Jørgen Aagaard Jensen, Erin R Johnson, Robert O Jones, Martin Kaupp, Andreas M Köster, Leeor Kronik, Anna I Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T Maitra, Frank Neese, John P Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N Staroverov, Jianwei Sun, Erik I Tellgren, David J Tozer, Samuel B Trickey, Carsten A Ullrich, Alberto Vela, Giovanni Vignale, Tomasz Adam Wesołowski, Xin Xu, Weitao Yang
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical chemistry chemical physics : PCCP 24 (47) (2022)
Nicholas R Andreychuk, Balamurugan Vidjayacoumar, Jeffrey S Price, Sophie Kervazo, Craig A Peeples, David J H Emslie, Valérie Vallet, André Severo Pereira Gomes, Florent Réal, Georg Schreckenbach, Paul W Ayers, Ignacio Vargas-Baca, Hilary A Jenkins, James F Britten
Uranium(iv) alkyl cations: synthesis, structures, comparison with thorium(iv) analogues, and the influence of arene-coordination on thermal stability and ethylene polymerization activity. Chemical science 13 (46) (2022)
Xavier Deraet, Jan Turek, Mercedes Alonso, Frederik Tielens, Stefaan Cottenier, Paul W Ayers, Bert M Weckhuysen, Frank de Proft
Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (19) (2021)
F Guégan, T Pigeon, F De Proft, Vincent Tognetti, L Joubert, Henry Chermette, Paul W Ayers, D Luneau, Christophe Morell
Understanding Chemical Selectivity through Well Selected Excited States. The journal of physical chemistry. A 124 (4) (2020)
Toon Verstraelen, William Adams, Leila Pujal, Alireza Tehrani, Braden D Kelly, Luis Macaya, Fanwang Meng, Michael Richer, Raymundo Hernández-Esparza, Xiaotian Derrick Yang, Matthew Chan, Taewon David Kim, Maarten Cools-Ceuppens, Valerii Chuiko, Esteban Vöhringer-Martinez, Paul W Ayers, Farnaz Heidar-Zadeh
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files. Journal of computational chemistry 42 (6) (2020)
Ben K D Pearce, Paul W Ayers, Ralph E Pudritz
CRAHCN-O: A Consistent Reduced Atmospheric Hybrid Chemical Network Oxygen Extension for Hydrogen Cyanide and Formaldehyde Chemistry in CO2-, N2-, H2O-, CH4-, and H2-Dominated Atmospheres. The journal of physical chemistry. A 124 (41) (2020)
Milagros Medina, Carlos Cárdenas, Patrick Chaquin, Julia Contreras-García, Paul W Ayers
Orbital energies and nuclear forces in DFT: Interpretation and validation. Journal of computational chemistry 42 (5) (2020)
Marco Franco-Pérez, José L Gázquez, Paul W Ayers, Alberto Vela
Temperature-Dependent Approach to Electronic Charge Transfer. The journal of physical chemistry. A 124 (26) (2020)
Ben K D Pearce, Paul W Ayers, Ralph E Pudritz
A Consistent Reduced Network for HCN Chemistry in Early Earth and Titan Atmospheres: Quantum Calculations of Reaction Rate Coefficients. The journal of physical chemistry. A 123 (9) (2019)
Juan Andrés, Paul W Ayers, Roberto A Boto, Ramon Carbó-Dorca, Henry Chermette, Jerzy Cioslowski, Julia Contreras-García, David L Cooper, Gernot Frenking, Carlo Gatti, Farnaz Heidar-Zadeh, Laurent Joubert, Ángel Martín Pendás, Eduard Matito, István Mayer, Alston J Misquitta, Yirong Mo, Julien Pilmé, Paul L A Popelier, Martin Rahm, Eloy Ramos-Cordoba, Pedro Salvador, W H Eugen Schwarz, Shant Shahbazian, Bernard Silvi, Miquel Solá, Krzysztof Szalewicz, Vincent Tognetti, Frank Weinhold, Émilie-Laure Zins
Nine questions on energy decomposition analysis. Journal of computational chemistry 40 (26) (2019)
Marco Franco-Pérez, José L Gázquez, Paul W Ayers, Alberto Vela
Thermodynamic Justification for the Parabolic Model for Reactivity Indicators with Respect to Electron Number and a Rigorous Definition for the Electrophilicity: The Essential Role Played by the Electronic Entropy. Journal of chemical theory and computation 14 (2) (2018)
Ramón Alain Miranda-Quintana, Paul W Ayers
Note: Maximum hardness and minimum electrophilicity principles. The Journal of chemical physics 148 (19) (2018)
Ramón Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Paul W Ayers
Elementary Derivation of the "|Δμ| Big Is Good" Rule. The journal of physical chemistry letters 9 (15) (2018)
Farnaz Heidar-Zadeh, Paul W Ayers, Toon Verstraelen, Ivan Vinogradov, Esteban Vöhringer-Martinez, Patrick Bultinck
Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes. The journal of physical chemistry. A 122 (17) (2018)
Caitlin Lanssens, Paul W Ayers, Dimitri Van Neck, Stijn De Baerdemacker, Klaas Gunst, Patrick Bultinck
Method for making 2-electron response reduced density matrices approximately N-representable. The Journal of chemical physics 148 (8) (2018)
Ramón Alain Miranda-Quintana, Marco Franco-Pérez, José L Gázquez, Paul W Ayers, Alberto Vela
Chemical hardness: Temperature dependent definitions and reactivity principles. The Journal of chemical physics 149 (12) (2018)
James S M Anderson, Paul W Ayers
The general setting for the zero-flux condition: The lagrangian and zero-flux conditions that give the heisenberg equation of motion. Journal of computational chemistry 39 (17) (2018)
Marco Franco-Pérez, José L Gázquez, Paul W Ayers, Alberto Vela
Thermodynamic hardness and the maximum hardness principle. The Journal of chemical physics 147 (7) (2018)
Ramón Alain Miranda-Quintana, Pratim Kumar Chattaraj, Paul W Ayers
Finite temperature grand canonical ensemble study of the minimum electrophilicity principle. The Journal of chemical physics 147 (12) (2018)
Pan-Pan Zhou, Shubin Liu, Paul W Ayers, Rui-Qin Zhang
Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation. The Journal of chemical physics 147 (13) (2018)
Marco Franco-Pérez, Paul W Ayers, José L Gázquez, Alberto Vela
Thermodynamic responses of electronic systems. The Journal of chemical physics 147 (9) (2018)
Paul W Ayers, Weitao Yang
Robert G. Parr (1921-2017). Angewandte Chemie (International ed. in English) 56 (36) (2017)
Stijn Fias, Farnaz Heidar-Zadeh, James S M Anderson, Paul W Ayers, Robert G Parr
A reference-free stockholder partitioning method based on the force on electrons. Journal of computational chemistry 39 (17) (2017)
Anand H G Patel, Ahmed A K Mohammed, Peter A Limacher, Paul W Ayers
Finite Field Method for Nonlinear Optical Property Prediction Using Rational Function Approximants. The journal of physical chemistry. A 121 (28) (2017)
Farnaz Heidar-Zadeh, Paul W Ayers, Patrick Bultinck
Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods. Journal of molecular modeling 23 (12) (2017)