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Paul W. Ayers
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2020 – today
- 2023
- [j20]Taewon David Kim, Michael Richer, Gabriela Sánchez-Díaz, Ramón Alain Miranda-Quintana
, Toon Verstraelen, Farnaz Heidar-Zadeh
Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry. J. Comput. Chem. 44(5): 697-709 (2023) - [j19]Alireza Tehrani, James S. M. Anderson, Debajit Chakraborty, Juan I. Rodriguez-Hernandez, David C. Thompson
An information-theoretic approach to basis-set fitting of electron densities and other non-negative functions. J. Comput. Chem. 44(25): 1998-2015 (2023) - 2022
- [j18]Fanwang Meng
Procrustes: A python library to find transformations that maximize the similarity between matrices. Comput. Phys. Commun. 276: 108334 (2022) - 2021
- [j17]Rubén Laplaza
Orbital energies and nuclear forces in DFT: Interpretation and validation. J. Comput. Chem. 42(5): 334-343 (2021) - [j16]Toon Verstraelen
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files. J. Comput. Chem. 42(6): 458-464 (2021)
2010 – 2019
- 2019
- [j15]Juan Andrés
Nine questions on energy decomposition analysis. J. Comput. Chem. 40(26): 2248-2283 (2019) - 2018
- [j14]Stijn Fias
A reference-free stockholder partitioning method based on the force on electrons. J. Comput. Chem. 39(17): 1044-1050 (2018) - [j13]James S. M. Anderson
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): 1051-1058 (2018) - 2017
- [j12]Matthew Chan, Rogelio Cuevas-Saavedra, Debajit Chakraborty
A Diagonally Updated Limited-Memory Quasi-Newton Method for the Weighted Density Approximation. Comput. 5(4): 42 (2017) - [j11]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): 81-86 (2017) - 2015
- [j10]Sebastian Wouters, Ward Poelmans
CheMPS2: Improved DMRG-SCF routine and correlation functions. Comput. Phys. Commun. 191: 235-237 (2015) - 2014
- [j9]Sebastian Wouters, Ward Poelmans
CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry. Comput. Phys. Commun. 185(6): 1501-1514 (2014) - [j8]Steven K. Burger, Paul W. Ayers, Jeremy Schofield
Efficient parameterization of torsional terms for force fields. J. Comput. Chem. 35(19): 1438-1445 (2014) - [j7]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): 1545-1551 (2014) - 2011
- [j6]Brecht Verstichel, Helen van Aggelen
Variational density matrix optimization using semidefinite programming. Comput. Phys. Commun. 182(9): 2025-2028 (2011) - [j5]Dieter Ghillemijn, Patrick Bultinck
A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss. J. Comput. Chem. 32(8): 1561-1567 (2011) - [j4]Steven K. Burger, Paul W. Ayers
Empirical prediction of protein pKavalues with residue mutation. J. Comput. Chem. 32(10): 2140-2148 (2011) - [j3]Diederik Vanfleteren, Dieter Ghillemijn, Dimitri Van Neck, Patrick Bultinck
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): 3485-3496 (2011) - [j2]Steven K. Burger, David C. Thompson
Quantum Mechanics/Molecular Mechanics Strategies for Docking Pose Refinement: Distinguishing between Binders and Decoys in Cytochrome c Peroxidase. J. Chem. Inf. Model. 51(1): 93-101 (2011)
2000 – 2009
- 2009
- [j1]Juan I. Rodríguez, Andreas M. Köster, Paul W. Ayers
An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces. J. Comput. Chem. 30(7): 1082-1092 (2009)
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