Paul Ayers

Publications

A1 publications

Published

2024

[A1 Publication] Variational Hirshfeld Partitioning: General Framework and the Additive Variational Hirshfeld Partitioning Method

Authors

Heidar-Zadeh F.; Castillo-Orellana C.; van Zyl M.; Pujal L.; Verstraelen T.; Bultinck P.; Vohringer-Martinez E.; Ayers P. W.

Journal of Chemical Theory and Computation 2024. 20(22): 9939 - 9953. IF: 5.5 60/185 [Q2]

https://doi.org/10.1021/acs.jctc.4c01077

[A1 Publication] GBasis: A Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions

Authors

Kim T. D.; Pujal L.; Richer M.; van Zyl M.; Martinez-Gonzalez M.; Tehrani A.; Chuiko V.; Sánchez-Díaz G.; Sanchez W.; Adams W.; Huang X.; Kelly B. D.; Vohringer-Martinez E.; Verstraelen T.; Heidar-Zadeh F.; Ayers P. W.

Journal of Chemical Physics 2024. 161(4): 042503. IF: 3.1 10/39 [Q2]

https://doi.org/10.1063/5.0216776

[A1 Publication] Grid: A Python library for molecular integration, interpolation, differentiation, and more

Authors

Tehrani A.; Yang X. D.; Martinez-Gonzalez M.; Pujal L.; Hernández-Esparza R.; Chan M.; Vohringer-Martinez E.; Verstraelen T.; Ayers P. W.; Heidar-Zadeh F.

Journal of Chemical Physics 2024. 160(17): 172503. IF: 3.1 10/39 [Q2]

https://doi.org/10.1063/5.0202240

[A1 Publication] The tale of HORTON: lessons learned in a decade of scientific software development

Authors

Chan M.; Verstraelen T.; Tehrani A.; Richer M.; Yang X. D.; Kim T. D.; Vohringer-Martinez E.; Heidar-Zadeh F.; Ayers P. W.

Journal of Chemical Physics 2024. 106(16): 162501. IF: 3.1 10/39 [Q2]

https://doi.org/10.1063/5.0196638

2023

[A1 Publication] An information-theoretic approach to basis-set fitting of electron densities and other non-negative functions

Authors

Tehrani A.; Anderson J. S. M.; Chakraborty D.; Rodriguez-Hernandez J. I.; Thompson D. C.; Verstraelen T.; Ayers P. W.; Heidar-Zadeh F.

Journal of Computational Chemistry 2023. 44(25): 1998 - 2015. IF: 3.4 93/231 [Q2]

http://dx.doi.org/10.1002/jcc.27170

[A1 Publication] Fanpy: A Python Library for Prototyping Multideterminant Methods in Ab Initio Quantum Chemistry

Authors

Kim T. D.; Richer M.; Sánchez-Díaz G.; Heidar-Zadeh F.; Verstraelen T.; Miranda-Quintana R. A.; Ayers P. W.

Journal of Computational Chemistry 2023. 44(5): 697 - 709. IF: 3.4 93/231 [Q2]

http://dx.doi.org/10.1002/jcc.27034

2022

[A1 Publication] Constrained iterative Hirshfeld charges: A variational approach

Authors

Pujal L.; van Zyl M.; Vohringer-Martinez E.; Verstraelen T.; Bultinck P.; Ayers P. W.; Heidar-Zadeh F.

Journal of Chemical Physics 2022. 156(19): 194109. IF: 4.4 8/35 [Q1]

http://dx.doi.org/10.1063/5.0089466

2021

[A1 Publication] Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation

Authors

Deraet X.; Turek J.; Alonso M.; Tielens F.; Cottenier S.; Ayers P. W.; Weckhuysen B. M.; De Proft F.

Chemistry-A European Journal 2021.

http://dx.doi.org/10.1002/chem.202004660

[A1 Publication] IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files

Authors

Verstraelen T.; Adams W.; Pujal L.; Tehrani A.; Kelly B. D.; Macaya L.; Meng F.; Richer M.; Hernández-Esparza R.; Yang X. D.; Chan M.; Kim T. D.; Cools-Ceuppens M.; Chuiko V.; Vohringer-Martinez E.; Ayers P. W.; Heidar-Zadeh F.

Journal of Computational Chemistry 2021.

https://doi.org/10.1002/jcc.26468

2018

[A1 Publication] Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes

Authors

Heidar-Zadeh F.; Ayers P. W.; Verstraelen T.; Vinogradov I.; Vohringer-Martinez E.; Bultinck P.

Journal of Physical Chemistry A 2018. 112(17): 4219-4245.

http://dx.doi.org/10.1021/acs.jpca.7b08966

[A1 Publication] Method for making 2-electron response reduced density matrices approximately N-representable

Authors

Lanssens C.; Ayers P. W.; Van Neck D.; De Baerdemacker S.; Gunst K.; Bultinck P.

Journal of Chemical Physics 2018.

https://doi.org/10.1063/1.4994618

2017

[A1 Publication] Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM

Authors

Rabi S.; Patel A. H. G.; Burger S. K.; Verstraelen T.; Ayers P. W.

Structural Chemistry 2017. 28(5): 1501-1511.

https://doi.org/10.1007/s11224-017-0982-3

[A1 Publication] The local response of global descriptors

Authors

Heidar-Zadeh F.; Fias S.; Vohringer-Martinez E.; Verstraelen T.; Ayers P. W.

Theoretical Chemistry Accounts 2017. 136(1): 19.

http://dx.doi.org/10.1007/s00214-016-2036-0

2016

[A1 Publication] When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory

Authors

Heidar-Zadeh F.; Miranda-Quintana R. A.; Verstraelen T.; Bultinck P.; Ayers P. W.; Buekenhoudt A.

Journal of Chemical Theory and Computation 2016. 12(12): 5777 - 5787.

http://dx.doi.org/10.1021/acs.jctc.6b00494

[A1 Publication] Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods

Authors

Alcoba D. R.; Torre A.; Lain L.; Massaccesi G.; Ona O. B.; Ayers P. W.; Van Raemdonck M.; Bultinck P.; Van Neck D.

Theoretical Chemistry Accounts 2016. 135(6): 153.

http://dx.doi.org/10.1007/s00214-016-1905-x

[A1 Publication] Minimal Basis Iterative Stockholder: Atoms-in-Molecules for Force-Field Development

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Van Speybroeck V.; Waroquier M.; Ayers P. W.

Journal of Chemical Theory and Computation 2016. 12(8): 3894 - 3912.

http://dx.doi.org/10.1021/acs.jctc.6b00456

[A1 Publication] An Explicit Approach to Conceptual Density Functional Theory Descriptors of Arbitrary Order

Authors

Heidar-Zadeh F.; Richer M.; Fias S.; Miranda-Quintana R. A.; Chan M.; Franco-Perez M.; Gonzalez-Espinoza C.; Kim T. D.; Lanssens C.; Patel A. H. G.; Yang X. D.; Vohringer-Martinez E.; Cárdenas C.; Verstraelen T.; Ayers P. W.

Chemical Physics Letters 2016.

http://dx.doi.org/10.1016/j.cplett.2016.07.039

2015

[A1 Publication] CheMPS2: Improved DMRG-SCF routine and correlation functions

Authors

Wouters S.; Poelmans W.; De Baerdemacker S.; Ayers P. W.; Van Neck D.

Computer Physics Communications 2015.

http://dx.doi.org/10.1016/j.cpc.2015.01.007

2014

[A1 Publication] Non-Variational Orbital Optimization Techniques for the AP1roG Wave Function

Authors

Boguslawski K.; Tecmer P.; Ayers P. W.; Bultinck P.; De Baerdemacker S.; Van Neck D.

Journal of Chemical Theory and Computation 2014. 10(11): 4873-4882.

http://dx.doi.org/10.1021/ct500759q

[A1 Publication] Direct Computation of Parameters for Accurate Polarizable Force Fields

Authors

Verstraelen T.; Vandenbrande S.; Ayers P. W.

Journal of Chemical Physics 2014.

http://dx.doi.org/10.1063/1.4901513

[A1 Publication] The Influence of Ser-154, Cys-113, and the Phosphorylated Threonine Residue on the Catalytic Reaction Mechanism of Pin1

Authors

Vohringer-Martinez E.; Verstraelen T.; Ayers P. W.

Journal of Physical Chemistry B 2014. 118(33): 9871-9880.

http://dx.doi.org/10.1021/jp505638w

[A1 Publication] Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal

Authors

Boguslawski K.; Tecmer P.; Limacher P. A.; Johnson P. A.; Ayers P. W.; Bultinck P.; De Baerdemacker S.; Van Neck D.

Journal of Chemical Physics 2014. 140(21): 214114.

[A1 Publication] CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry

Authors

Wouters S.; Poelmans W.; Ayers P. W.; Van Neck D.

Computer Physics Communications 2014. 185(6): 1501-1514.

http://dx.doi.org/10.1016/j.cpc.2014.01.019

[A1 Publication] Efficient description of strongly correlated electrons with mean-field cost

Authors

Boguslawski K.; Tecmer P.; Ayers P. W.; Bultinck P.; De Baerdemacker S.; Van Neck D.

Physical Review B 2014. 89(20): 201106.

http://dx.doi.org/10.1103/PhysRevB.89.201106

[A1 Publication] Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals

Authors

Limacher P. A.; Ayers P. W.; Johnson P. A.; De Baerdemacker S.; Van Neck D.; Bultinck P.

Physical Chemistry Chemical Physics 2014. (16): 11.

http://dx.doi.org/10.1039/c3cp53301h

[A1 Publication] Assessing The Accuracy Of New Geminal-Based Approaches

Authors

Tecmer P.; Boguslawski K.; Johnson P. A.; Limacher P. A.; Chan M.; Verstraelen T.; Ayers P. W.

Journal of Physical Chemistry A 2014. 118(39): 9058 - 9068.

http://dx.doi.org/10.1021/jp502127v

[A1 Publication] The influence of orbital rotation on the energy of closed-shell wavefunctions

Authors

Limacher P. A.; Kim T. D.; Ayers P. W.; Johnson P. A.; De Baerdemacker S.; Van Neck D.; Bultinck P.

Molecular Physics 2014.

http://dx.doi.org/10.1080/00268976.2013.874600

2013

[A1 Publication] Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Journal of Chemical Theory and Computation 2013. 9(5): 2221 - 2225. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct4000923

[A1 Publication] A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals

Authors

Limacher P. A.; Ayers P. W.; De Baerdemacker S.; Van Neck D.; Bultinck P.

Journal of Chemical Theory and Computation 2013. 9(3): 1394-1401.

http://dx.doi.org/10.1021/ct300902c

[A1 Publication] ACKS2: Atom-Condensed Kohn-Sham DFT approximated to second order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Journal of Chemical Physics 2013. 138(7): 07408. IF: 3.1 10/39 [Q2]

http://dx.doi.org/10.1063/1.4791569

[A1 Publication] The sharp-G N-representability condition

Authors

Johnson P. A.; Ayers P. W.; Verstichel B.; Van Neck D.; van Aggelen H.

Computational and Theoretical Chemistry 2013. 1003(2013): 32-36.

http://dx.doi.org/10.1016/j.comptc.2012.09.029

[A1 Publication] Extended random phase approximation method for atomic excitation energies from correlated and variationally optimized second-order density matrices

Authors

van Aggelen H.; Verstichel B.; Acke G.; Degroote M.; Bultinck P.; Ayers P. W.; Van Neck D.

Computational and Theoretical Chemistry 2013. 1003(2013): 50-54.

http://dx.doi.org/10.1016/j.comptc.2012.09.036

[A1 Publication] A size-consistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals

Authors

Johnson P. A.; Ayers P. W.; Limacher P. A.; De Baerdemacker S.; Van Neck D.; Bultinck P.

Computational and Theoretical Chemistry 2013. 1003(2013): 101-113.

http://dx.doi.org/10.1016/j.comptc.2012.09.030

2012

[A1 Publication] The Conformational Sensitivity of Iterative Stockholder Partitioning Schemes

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Chemical Physics Letters 2012. 545: 138 - 143.

http://dx.doi.org/10.1016/j.cplett.2012.07.028

[A1 Publication] Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations

Authors

Wouters S.; Limacher P. A.; Van Neck D.; Ayers P. W.

Journal of Chemical Physics 2012. IF: 3.164 8/34 [Q1]

http://dx.doi.org/10.1063/1.3700087

[A1 Publication] Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds

Authors

Burger S. K.; Lacasse M.; Verstraelen T.; Drewry J. A.; Gunning P. T.; Ayers P. W.

Journal of Chemical Theory and Computation 2012. 8(2): 554-562.

http://dx.doi.org/10.1021/ct2007742

[A1 Publication] Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods

Authors

Bultinck P.; Van Neck D.; Acke G.; Ayers P. W.

Physical Chemistry Chemical Physics 2012. IF: 3.829 6/34 [Q1]

http://dx.doi.org/10.1039/c2cp22543

[A1 Publication] Considerations on describing non-singlet spin states in variational second order density matrix methods

Authors

van Aggelen H.; Verstichel B.; Bultinck P.; Van Neck D.; Ayers P. W.

Journal of Chemical Physics 2012. IF: 3.164 8/34 [Q1]

http://dx.doi.org/10.1063/1.3672087

[A1 Publication] Stockholder Projector Analysis: a Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

Authors

Vanfleteren D.; Van Neck D.; Bultinck P.; Ayers P. W.; Waroquier M.

Journal of Chemical Physics 2012.

http://dx.doi.org/10.1063/1.3673321

2011

[A1 Publication] Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density

Authors

Vanfleteren D.; Ghillemijn D.; Van Neck D.; Bultinck P.; Waroquier M.; Ayers P. W.

Journal of Computational Chemistry 2011. 32(16): 3485 - 3496. IF: 4.583 26/154 [Q1]

http://dx.doi.org/10.1002/jcc.21933

[A1 Publication] Variational density matrix optimization using semidefinite programming

Authors

Verstichel B.; van Aggelen H.; Van Neck D.; Ayers P. W.; Bultinck P.

Computer Physics Communications 2011. 182(9): 2025-2028.

http://dx.doi.org/10.1016/j.cpc.2010.12.034

[A1 Publication] The significance of parameters in charge equilibration models

Authors

Verstraelen T.; Bultinck P.; Van Speybroeck V.; Ayers P. W.; Van Neck D.; Waroquier M.

Journal of Chemical Theory and Computation 2011. 7(6): 1750 - 1764. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct200006e

[A1 Publication] Variational second order density matrix study of F3−: Importance of subspace constraints for size-consistency

Authors

van Aggelen H.; Verstichel B.; Bultinck P.; Van Neck D.; Ayers P. W.; Cooper D. L.

Journal of Chemical Physics 2011.

http://dx.doi.org/10.1063/1.3532409

[A1 Publication] A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss

Authors

Ghillemijn D.; Bultinck P.; Van Neck D.; Ayers P. W.

Journal of Computational Chemistry 2011.

http://dx.doi.org/10.1002/jcc.21734

2010

[A1 Publication] Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series

Authors

van Aggelen H.; Verstichel B.; Bultinck P.; Van Neck D.; Ayers P. W.; Cooper D. L.

Journal of Chemical Physics 2010.

http://dx.doi.org/10.1063/1.3354910

[A1 Publication] Subsystem constraints in variational second order density matrix optimization: Curing the dissociative behavior

Authors

Verstichel B.; van Aggelen H.; Van Neck D.; Ayers P. W.; Bultinck P.

Journal of Chemical Physics 2010.

http://dx.doi.org/10.1063/1.3354911

[A1 Publication] Partitioning of the molecular density matrix over atoms and bonds

Authors

Vanfleteren D.; Van Neck D.; Bultinck P.; Ayers P. W.; Waroquier M.

Journal of Chemical Physics 2010.

http://dx.doi.org/10.1063/1.3394018

[A1 Publication] Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

Authors

Vanfleteren D.; Van Neck D.; Bultinck P.; Ayers P. W.; Waroquier M.

Journal of Chemical Physics 2010.

http://dx.doi.org/10.1063/1.3521493

2009

[A1 Publication] Exact ionization potentials from wavefunction asymptotics: The extended Koopmans’ theorem, revisited

Authors

Vanfleteren D.; Van Neck D.; Ayers P. W.; Morrison R. C.; Bultinck P.

Journal of Chemical Physics 2009. 130(19): 194104.

[A1 Publication] Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms

Authors

van Aggelen H.; Bultinck P.; Verstichel B.; Van Neck D.; Ayers P. W.

Physical Chemistry Chemical Physics 2009. 11(27): 5558-5560.

http://dx.doi.org/

Other publications

Conference proceedings [P1]

2006

[Conference Proceeding] The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

Authors

Verstraelen T.; Van Neck D.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

LECTURE SERIES ON COMPUTER AND COMPUTATIONAL SCIENCES 2006. 7A-B: p. 576 -+; P1.

Invited talks [Honorary lectureships, keynotes, plenary talks and invited talks]

Invited talks

2014

[Invited talk] How to Ensure the Accuracy of Polarizable Force Fields?

Authors

Verstraelen T.; Vandenbrande S.; Ayers P. W.

Visit ALGC, Free University of Brussels (VUB), Brussels, BE, 21/11/2014

2013

[Invited talk] ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Research visit at the group of Guillaume Maurin, Montpellier, FR, 01/10/2013 - 03/11/2013

[Invited talk] Extended Hirshfeld: robust charges & accurate ESPs

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Research visit at the group of Guillaume Maurin, Montpellier, FR, 01/10/2013 - 03/11/2013

[Invited talk] ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Visit to the group of Konstantin Smirnov, Lille, FR, 18/01/2013

2012

[Invited talk] ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Visit Martin Müser, Jülich, DE, 29/10/2012 - 30/10/2012

2011

[Invited talk] Nonstandard N-representability constraints and their application to chemical and physical systems

Authors

Van Neck D.; Verstichel B.; van Aggelen H.; Bultinck P.; Ayers P. W.

ACS Fall Meeting, Symposium on Reduced Density Matrices in Quantum Chemistry and Physics, Denver, US, 28/08/2011 - 01/09/2011

Talks

2018

[Talk] Variational Hirshfeld Partitioning & Weak Interactions

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

visit Fredy Manbey, School of Chemistry, University of Bristol, UK, Bristol, GB, 16/05/2018 - 17/05/2018

[Talk] Intermolecular interactions with coarse-grained electron densities

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

Institute of Physical Chemistry seminar series, Department of Chemistry, University of Basel, Basel, CH, 03/04/2018 - 05/04/2018

[Talk] From electron densities to inter-molecular force fields

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

255th ACS National Meeting & Exposition - Spring 2018, New Orleans, US, 18/03/2018 - 22/03/2018

[Talk] Non-covalent force field expressed in terms of spherical density functions

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

255th ACS National Meeting & Exposition - Spring 2018, New Orleans, US, 18/03/2018 - 22/03/2018

2017

[Talk] Non-covalent force field expressed in terms of spherical density functons

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

Visit Fritz-Haber-Insttut der Max-Planck-Gesellschaf, Theory Group, Berlin, DE, 13/12/2017 - 15/12/2017

2016

[Talk] Modeling Charge-Transfer Interactions With The ACKS2 Model

Authors

Verstraelen T.; Vandenbrande S.; Gutiérrez-Sevillano J. J.; Ayers P. W.

Density- and response density-based models for Intermolecular Interactions in Molecular Assemblies and in Solids, Nancy, FR, 20/06/2016 - 23/06/2016

[Talk] When two is better than one: the seniority scheme as a new tool to build wave functions

Authors

De Baerdemacker S.; Claeys P.; Poelmans W.; Van Neck D.; Bultinck P.; Van Raemdonck M.; Ayers P. W.; Limacher P. A.; Johnson P. A.; Boguslawski K.; Tecmer P.

QCB12, Leuven, BE, 16/02/2016

2014

[Talk] How to Ensure the Accuracy of Polarizable Force Fields?

Authors

Verstraelen T.; Vandenbrande S.; Ayers P. W.

Workshop on Force Fields: From Atoms to Materials, Jülich, DE, 03/11/2014 - 05/11/2014

[Talk] Charge transfer in polarizable force fields: Importance of the electronic kinetic energy

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

247th ACS National Meeting & Exposition - Spring 2014, Dallas, US, 16/03/2014 - 20/03/2014

[Talk] Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

247th ACS National Meeting & Exposition - Spring 2014, Dallas, US, 16/03/2014 - 20/03/2014

[Talk] ACKS2: Atom-Condensed Kohn-Sham DFT approximated to second order

Authors

Verstraelen T.; Ayers P. W.

11th Quantum Chemistry in Belgium Meeting, Namur, BE, 23/01/2014

2013

[Talk] Richardson-Gaudin Integrable Systems (and Beyond) for Strongly Correlated Quantum Many-Body Systems

Authors

De Baerdemacker S.; Ayers P. W.; Bultinck P.; Johnson P. A.; Limacher P. A.; Van Neck D.; Van Raemdonck M.

MQM 2013, Lugano, CH, 02/06/2013 - 07/06/2013

[Talk] Robust methods for predicting the transition states of chemical reactions: New approaches that focus on key coordinates

Authors

Ayers P. W.; Rabi S.; Verstraelen T.; Burger S. K.

245th National Spring Meeting of the American-Chemical-Society (ACS), New Orleans, US, 07/04/2013 - 11/04/2013

2012

[Talk] Bond Dissociation & Electronegativity Equalization

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

GQCG Discussion day on Exchange-correlation and Chemical Bonding, Ghent, BE, 08/10/2012

[Talk] The role of Kohn-Sham response in polarizable force fields

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Current Status of Conceptual Density Functional Theory, Ghent, BE, 13/04/2012

[Talk] Variational optimization of second order density matrices: the past, the present and the future

Authors

van Aggelen H.; Verstichel B.; Bultinck P.; Van Neck D.; Ayers P. W.

DFTM2012, Ghent, BE, 01/04/2012 - 06/04/2012

[Talk] ACKS2: atom-condensed Khon Sham DFT approximated to second order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

DFTM2012, Ghent, BE, 01/04/2012 - 06/04/2012

2009

[Talk] Variational Reduced Density Matrix Theory: Successes and Failures

Authors

Ayers P. W.; Van Neck D.; Bultinck P.; van Aggelen H.; Verstichel B.

Seventh Canadian Computational Chemistry Conference (CCCC7), Halifax, CA, 20/07/2009 - 24/07/2009

[Talk] Dissociation curves from variational second order density matrices: an Atoms in Molecules perspective

Authors

Bultinck P.; van Aggelen H.; Verstichel B.; Van Neck D.; Ayers P. W.

92nd Canadian Chemistry Conference (CSC2009), Hamilton, CA, 30/05/2009 - 05/06/2009

2007

[Talk] New force-field models for biporous zeolites with guest molecules

Authors

Verstraelen T.; Ayers P. W.; Van Neck D.; Van Speybroeck V.; Waroquier M.

Advanced micro- and mesoporous materials, Varna, BG, 06/09/2007 - 09/09/2007

[Talk] New methods in force-field development

Authors

Verstraelen T.; Van Neck D.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

NCCC VII, Noordwijkerhout, NL, 05/03/2007 - 07/03/2007

2006

[Talk] New developments in the parameterization of force fields based on ab initio training data

Authors

Verstraelen T.; Van Neck D.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

CECAM Workshop: Computational aspects of building blocks, nucleation, and synthesis of porous materials, Lyon, FR, 28/08/2006 - 31/08/2006

Posters

2017

[Poster] Making 2-electron response reduced density matrices N-representable

Authors

Lanssens C.; Ayers P. W.; Van Neck D.; De Baerdemacker S.; Gunst K.; Bultinck P.

International Summer School in Electronic Structure Theory: Electron Correlation in Physics and Chemistry, Aussois, FR, 18/06/2017 - 01/07/2017

2016

[Poster] Making 2-electron response reduced density matrices N-representable

Authors

Lanssens C.; Ayers P. W.; Bultinck P.; Van Neck D.

Summer School Modern Wavefunction Methods in Electronic Structure Theory, Gelsenkirchen, DE, 03/10/2016 - 08/10/2016

2014

[Poster] Extended Hirshfeld: Atomic charges that combine accurate electrostatics with transferability

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

247th ACS National Meeting & Exposition - Spring 2014, Dallas, US, 16/03/2014 - 20/03/2014

2013

[Poster] ACKS2: Atom-condensed Kohn-Sham DFT approximated to 2nd order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

[Poster] Atom-Condensed Kohn Sham DFT approximated to second order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

DFT2013, Durham, GB, 09/09/2013 - 13/09/2013

[Poster] Fractionally Occupied 1DM Analysis with Constrained Optimization

Authors

Chan M.; Verstraelen T.; Ayers P. W.

DFT2013, Durham, GB, 09/09/2013 - 13/09/2013

[Poster] ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

GRC Meeting on Electron Distribution & Chemical Bonding, Les Diablerets, CH, 02/06/2013 - 07/06/2013

[Poster] ACKS2: Atom-Condensed Kohn-Sham DFT approximated to 2nd order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

GRC Meeting on Electron Distribution & Chemical Bonding, Les Diablerets, CH, 02/06/2013 - 07/06/2013

2012

[Poster] Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations

Authors

Wouters S.; Limacher P. A.; Van Neck D.; Ayers P. W.

Networking tensor networks: many-body systems and simulations, Benasque, ES, 06/05/2012 - 18/05/2012

[Poster] A Khon-Sham-like model for the l-body reduced density matrix from a strongly-correlated reference

Authors

Johnson P. A.; Ayers P. W.; De Baerdemacker S.; Van Neck D.; Bultinck P.

DFTM2012, Ghent, BE, 01/04/2012 - 06/04/2012

2009

[Poster] Chemical implications of variational second-order density matrix theory: study of diatomic molecules along the potential energy curve

Authors

van Aggelen H.; Verstichel B.; Ayers P. W.; Bultinck P.; Cooper D. L.; Van Neck D.

Workshop on Quantum Marginals and Density Matrices 2009, Toronto, CA, 27/07/2009 - 31/07/2009

2006

[Poster] The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

Authors

Verstraelen T.; Van Neck D.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

11th International Conference on Theoretical Aspects of Catalysis, Berlin, DE, 11/06/2006 - 14/06/2006

Contact information

Technologiepark-Zwijnaarde 46
9052 Zwijnaarde
Belgium

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Paul Ayers

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