Paul W. Ayers - RankMe

23 papers Journal 23

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Information Theory Meets Quantum Chemistry: A Review and Perspective. Entropy Yilin Zhao, Dongbo Zhao, Chunying Rong, Shubin Liu, Paul W. Ayers
2025	J	`jnl`	Optimizing and benchmarking the computation of the permanent of general matrices. CoRR Cassandra Masschelein, Michelle Richer, Paul W. Ayers
2025	J	`jnl`	Predicting the Redox Potentials and Hammett Parameters of Quinone Derivatives with the Information-Theoretic Approach. Entropy Mingxin Xu, Yilin Zhao, Hui Li, Paul W. Ayers, Dandan Liu, Qingchun Wang, Dongbo Zhao
2023	J	`jnl`	An information-theoretic approach to basis-set fitting of electron densities and other non-negative functions. J. Comput. Chem. Alireza Tehrani, James S. M. Anderson, Debajit Chakraborty, Juan I. Rodriguez-Hernandez, David C. Thompson, Toon Verstraelen, Paul W. Ayers, Farnaz Heidar-Zadeh
2023	J	`jnl`	Fanpy: A python library for prototyping multideterminant methods in J. Comput. Chem. Taewon David Kim, Michael Richer, Gabriela Sánchez-Díaz, Ramón Alain Miranda-Quintana, Toon Verstraelen, Farnaz Heidar-Zadeh, Paul W. Ayers
2022	J	`jnl`	Procrustes: A python library to find transformations that maximize the similarity between matrices. Comput. Phys. Commun. Fanwang Meng, Michael Richer, Alireza Tehrani, Jonathan La, Taewon David Kim, Paul W. Ayers, Farnaz Heidar-Zadeh
2021	J	`jnl`	IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files. J. Comput. Chem. 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
2021	J	`jnl`	Orbital energies and nuclear forces in DFT: Interpretation and validation. J. Comput. Chem. Rubén Laplaza, Carlos Cárdenas, Patrick Chaquin, Julia Contreras-Garcia, Paul W. Ayers
2019	J	`jnl`	Nine questions on energy decomposition analysis. J. Comput. Chem. 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
2018	J	`jnl`	A reference-free stockholder partitioning method based on the force on electrons. J. Comput. Chem. Stijn Fias, Farnaz Heidar-Zadeh, James S. M. Anderson, Paul W. Ayers, Robert G. Parr
2018	J	`jnl`	The general setting for the zero-flux condition: The lagrangian and zero-flux conditions that give the heisenberg equation of motion. J. Comput. Chem. James S. M. Anderson, Paul W. Ayers
2017	J	`jnl`	A Diagonally Updated Limited-Memory Quasi-Newton Method for the Weighted Density Approximation. Comput. Matthew Chan, Rogelio Cuevas-Saavedra, Debajit Chakraborty, Paul W. Ayers
2017	J	`jnl`	Relativistic (SR-ZORA) quantum theory of atoms in molecules properties. J. Comput. Chem. James S. M. Anderson, Juan I. Rodríguez, Paul W. Ayers, Andreas W. Götz
2015	J	`jnl`	CheMPS2: Improved DMRG-SCF routine and correlation functions. Comput. Phys. Commun. Sebastian Wouters, Ward Poelmans, Stijn De Baerdemacker, Paul W. Ayers, Dimitri Van Neck
2014	J	`jnl`	CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry. Comput. Phys. Commun. Sebastian Wouters, Ward Poelmans, Paul W. Ayers, Dimitri Van Neck
2014	J	`jnl`	Drug release by pH-responsive molecular tweezers: Atomistic details from molecular modeling. J. Comput. Chem. Ahmed A. K. Mohammed, Steven K. Burger, Paul W. Ayers
2014	J	`jnl`	Efficient parameterization of torsional terms for force fields. J. Comput. Chem. Steven K. Burger, Paul W. Ayers, Jeremy Schofield
2011	J	`jnl`	A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss. J. Comput. Chem. Dieter Ghillemijn, Patrick Bultinck, Dimitri Van Neck, Paul W. Ayers
2011	J	`jnl`	Empirical prediction of protein p J. Comput. Chem. Steven K. Burger, Paul W. Ayers
2011	J	`jnl`	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. Diederik Vanfleteren, Dieter Ghillemijn, Dimitri Van Neck, Patrick Bultinck, Michel Waroquier, Paul W. Ayers
2011	J	`jnl`	Quantum Mechanics/Molecular Mechanics Strategies for Docking Pose Refinement: Distinguishing between Binders and Decoys in Cytochrome J. Chem. Inf. Model. Steven K. Burger, David C. Thompson, Paul W. Ayers
2011	J	`jnl`	Variational density matrix optimization using semidefinite programming. Comput. Phys. Commun. Brecht Verstichel, Helen van Aggelen, Dimitri Van Neck, Paul W. Ayers, Patrick Bultinck
2009	J	`jnl`	An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces. J. Comput. Chem. Juan I. Rodríguez, Andreas M. Köster, Paul W. Ayers, Ana Santos-Valle, Alberto Vela, Gabriel Merino