Paul W. Ayers

According to our database, Paul W. Ayers authored at least 20 papers between 2009 and 2023.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of five.

2023

Fanpy: A python library for prototyping multideterminant methods in <i>ab initio</i> 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., February, 2023

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, Toon Verstraelen, Paul W. Ayers, Farnaz Heidar-Zadeh

J. Comput. Chem., 2023

2022

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

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, Maarten Cools-Ceuppens, Valerii Chuiko, Esteban Vöhringer-Martinez, Paul W. Ayers, Farnaz Heidar-Zadeh

J. Comput. Chem., 2021

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

2019

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, 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

J. Comput. Chem., 2019

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

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

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

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

2015

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

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

Efficient parameterization of torsional terms for force fields.

Steven K. Burger, Paul W. Ayers, Jeremy Schofield

J. Comput. Chem., 2014

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

2011

Quantum Mechanics/Molecular Mechanics Strategies for Docking Pose Refinement: Distinguishing between Binders and Decoys in Cytochrome <i>c</i> Peroxidase.

Steven K. Burger, David C. Thompson, Paul W. Ayers

J. Chem. Inf. Model., 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

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

Empirical prediction of protein p<i>K</i>_avalues with residue mutation.

Steven K. Burger, Paul W. Ayers

J. Comput. Chem., 2011

Variational density matrix optimization using semidefinite programming.

Brecht Verstichel, Helen van Aggelen, Dimitri Van Neck, Paul W. Ayers, Patrick Bultinck

Comput. Phys. Commun., 2011

2009

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