Paul W. Ayers

Publication Activity (10 Years)

Years Active: 2009-2023
Publications (10 Years): 10

Top Topics

Correlation Function

Top Venues

J. Comput. Chem.

Comput. Phys. Commun.

Publications

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. J. Comput. Chem. 44 (25) (2023)
Taewon David Kim, Michael Richer, Gabriela Sánchez-Díaz, Ramón Alain Miranda-Quintana, Toon Verstraelen, Farnaz Heidar-Zadeh, Paul W. Ayers
quantum chemistry. J. Comput. Chem. 44 (5) (2023)
Fanwang Meng, Michael Richer, Alireza Tehrani, Jonathan La, Taewon David Kim, Paul W. Ayers, Farnaz Heidar-Zadeh
Procrustes: A python library to find transformations that maximize the similarity between matrices. Comput. Phys. Commun. 276 (2022)
Rubén Laplaza, Carlos Cárdenas, Patrick Chaquin, Julia Contreras-Garcia, Paul W. Ayers
Orbital energies and nuclear forces in DFT: Interpretation and validation. J. Comput. Chem. 42 (5) (2021)
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. J. Comput. Chem. 42 (6) (2021)
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, 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 Solà, Krzysztof Szalewicz, Vincent Tognetti, Frank Weinhold, Émilie-Laure Zins
Nine questions on energy decomposition analysis. J. Comput. Chem. 40 (26) (2019)
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. J. Comput. Chem. 39 (17) (2018)
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. J. Comput. Chem. 39 (17) (2018)
Matthew Chan, Rogelio Cuevas-Saavedra, Debajit Chakraborty, Paul W. Ayers
A Diagonally Updated Limited-Memory Quasi-Newton Method for the Weighted Density Approximation. Comput. 5 (4) (2017)
James S. M. Anderson, Juan I. Rodríguez, Paul W. Ayers, Andreas W. Götz
Relativistic (SR-ZORA) quantum theory of atoms in molecules properties. J. Comput. Chem. 38 (2) (2017)
Sebastian Wouters, Ward Poelmans, Stijn De Baerdemacker, Paul W. Ayers, Dimitri Van Neck
CheMPS2: Improved DMRG-SCF routine and correlation functions. Comput. Phys. Commun. 191 (2015)
Sebastian Wouters, Ward Poelmans, Paul W. Ayers, Dimitri Van Neck
CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry. Comput. Phys. Commun. 185 (6) (2014)
Steven K. Burger, Paul W. Ayers, Jeremy Schofield
Efficient parameterization of torsional terms for force fields. J. Comput. Chem. 35 (19) (2014)
Ahmed A. K. Mohammed, Steven K. Burger, Paul W. Ayers
Drug release by pH-responsive molecular tweezers: Atomistic details from molecular modeling. J. Comput. Chem. 35 (21) (2014)
Steven K. Burger, David C. Thompson, Paul W. Ayers
Peroxidase. J. Chem. Inf. Model. 51 (1) (2011)
Diederik Vanfleteren, Dieter Ghillemijn, Dimitri Van Neck, Patrick Bultinck, Michel Waroquier, Paul W. Ayers
Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density. J. Comput. Chem. 32 (16) (2011)
Dieter Ghillemijn, Patrick Bultinck, Dimitri Van Neck, Paul W. Ayers
A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss. J. Comput. Chem. 32 (8) (2011)
Brecht Verstichel, Helen van Aggelen, Dimitri Van Neck, Paul W. Ayers, Patrick Bultinck
Variational density matrix optimization using semidefinite programming. Comput. Phys. Commun. 182 (9) (2011)
Steven K. Burger, Paul W. Ayers
values with residue mutation. J. Comput. Chem. 32 (10) (2011)
Juan I. Rodríguez, Andreas M. Köster, Paul W. Ayers, Ana Santos-Valle, Alberto Vela, Gabriel Merino
An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces. J. Comput. Chem. 30 (7) (2009)