Paul W. Ayers

According to our database1, Paul W. Ayers authored at least 15 papers between 2009 and 2019.

Collaborative distances:
  • Dijkstra number2 of four.
  • Erdős number3 of five.

Timeline

Legend:

Book 
In proceedings 
Article 
PhD thesis 
Other 

Links

Homepages:

On csauthors.net:

Bibliography

2019
Nine questions on energy decomposition analysis.
J. Comput. Chem., 2019

2018
A reference-free stockholder partitioning method based on the force on electrons.
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.
J. Comput. Chem., 2018

2017
Relativistic (SR-ZORA) quantum theory of atoms in molecules properties.
J. Comput. Chem., 2017

A Diagonally Updated Limited-Memory Quasi-Newton Method for the Weighted Density Approximation.
Computation, 2017

2015
CheMPS2: Improved DMRG-SCF routine and correlation functions.
Comput. Phys. Commun., 2015

2014
Drug release by pH-responsive molecular tweezers: Atomistic details from molecular modeling.
J. Comput. Chem., 2014

Efficient parameterization of torsional terms for force fields.
J. Comput. Chem., 2014

CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry.
Comput. Phys. Commun., 2014

2011
Quantum Mechanics/Molecular Mechanics Strategies for Docking Pose Refinement: Distinguishing between Binders and Decoys in Cytochrome c Peroxidase.
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.
J. Comput. Chem., 2011

A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss.
J. Comput. Chem., 2011

Empirical prediction of protein pKavalues with residue mutation.
J. Comput. Chem., 2011

Variational density matrix optimization using semidefinite programming.
Comput. Phys. Commun., 2011

2009
An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces.
J. Comput. Chem., 2009


  Loading...