Farnaz Heidar-Zadeh

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] 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

2017

[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] 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

Other publications

Dissertations [MSc and PhD]

PhD thesis

2017

[PhD Thesis] Variational information-theoretic atoms-in-molecules

Authors

Heidar-Zadeh F.

Supervisor(s):

prof. dr. Paul Ayers

prof. dr.

Bultinck P.

prof. dr. ir. Toon Verstraelen

PhD, 07/07/2017.