An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces. - Juan I. Rodríguez; Andreas M. Köster; Paul W. Ayers; Ana Santos-Valle; Alberto Vela; Gabriel Merino (J. Comput. Chem., 2009)

Variational density matrix optimization using semidefinite programming. - Brecht Verstichel; Helen van Aggelen; Dimitri Van Neck; Paul W. Ayers; Patrick Bultinck (Comput. Phys. Commun., 2011)

Empirical prediction of protein pKavalues with residue mutation. - Steven K. Burger; Paul W. Ayers (J. Comput. Chem., 2011)

A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss. - Dieter Ghillemijn; Patrick Bultinck; Dimitri Van Neck; Paul W. Ayers (J. Comput. Chem., 2011)

Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density. - Diederik Vanfleteren; Dieter Ghillemijn; Dimitri Van Neck; Patrick Bultinck; Michel Waroquier; Paul W. Ayers (J. Comput. Chem., 2011)

Quantum Mechanics/Molecular Mechanics Strategies for Docking Pose Refinement: Distinguishing between Binders and Decoys in Cytochrome c Peroxidase. - Steven K. Burger; David C. Thompson 002; Paul W. Ayers (J. Chem. Inf. Model., 2011)

CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry. - Sebastian Wouters; Ward Poelmans; Paul W. Ayers; Dimitri Van Neck (Comput. Phys. Commun., 2014)

Efficient parameterization of torsional terms for force fields. - Steven K. Burger; Paul W. Ayers; Jeremy Schofield (J. Comput. Chem., 2014)

Drug release by pH-responsive molecular tweezers: Atomistic details from molecular modeling. - Ahmed A. K. Mohammed; Steven K. Burger; Paul W. Ayers (J. Comput. Chem., 2014)

CheMPS2: Improved DMRG-SCF routine and correlation functions. - Sebastian Wouters; Ward Poelmans; Stijn De Baerdemacker; Paul W. Ayers; Dimitri Van Neck (Comput. Phys. Commun., 2015)

A Diagonally Updated Limited-Memory Quasi-Newton Method for the Weighted Density Approximation. - Matthew Chan; Rogelio Cuevas-Saavedra; Debajit Chakraborty; Paul W. Ayers (Comput., 2017)

Relativistic (SR-ZORA) quantum theory of atoms in molecules properties. - James S. M. Anderson; Juan I. Rodríguez; Paul W. Ayers; Andreas W. Götz (J. Comput. Chem., 2017)

The general setting for the zero-flux condition: The lagrangian and zero-flux conditions that give the heisenberg equation of motion. - James S. M. Anderson; Paul W. Ayers (J. Comput. Chem., 2018)

A reference-free stockholder partitioning method based on the force on electrons. - Stijn Fias; Farnaz Heidar-Zadeh; James S. M. Anderson; Paul W. Ayers; Robert G. Parr (J. Comput. Chem., 2018)

Nine questions on energy decomposition analysis. - Juan Andrés; Paul W. Ayers; Roberto Álvarez Boto; Ramon Carbó-Dorca; Henry Chermette; Jerzy Cioslowski; Julia Contreras-Garcia; David L. Cooper; Gernot Frenking; Carlo Gatti; Farnaz Heidar-Zadeh; Laurent Joubert; et al. (J. Comput. Chem., 2019)

Orbital energies and nuclear forces in DFT: Interpretation and validation. - Rubén Laplaza; Carlos Cárdenas; Patrick Chaquin; Julia Contreras-Garcia; Paul W. Ayers (J. Comput. Chem., 2021)

IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files. - 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; et al. (J. Comput. Chem., 2021)

Procrustes: A python library to find transformations that maximize the similarity between matrices. - Fanwang Meng; Michael Richer; Alireza Tehrani; Jonathan La; Taewon David Kim; Paul W. Ayers; Farnaz Heidar-Zadeh (Comput. Phys. Commun., 2022)

An information-theoretic approach to basis-set fitting of electron densities and other non-negative functions. - Alireza Tehrani; James S. M. Anderson; Debajit Chakraborty; Juan I. Rodriguez-Hernandez; David C. Thompson 002; Toon Verstraelen; Paul W. Ayers; Farnaz Heidar-Zadeh (J. Comput. Chem., 2023)

Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry. - Taewon David Kim; Michael Richer; Gabriela Sánchez-Díaz; Ramón Alain Miranda-Quintana; Toon Verstraelen; Farnaz Heidar-Zadeh; Paul W. Ayers (J. Comput. Chem., 2023)