Farnaz Heidar-Zadeh

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A1 Publications

Published online

The Tale of HORTON: Lessons Learned in a Decade of Scientific Software Development , M. Chan, T. Verstraelen, A. Tehrani, M. Richer, X. D. Yang, T. D. Kim, E. Vohringer-Martinez, F. Heidar-Zadeh, P. W. Ayers , Journal of Chemical Physics , Published online , 2024
An information-theoretic approach to basis-set fitting of electron densities and other non-negative functions , A. Tehrani, J. S. M. Anderson, D. Chakraborty, J. I. Rodriguez-Hernandez, D. C. Thompson, T. Verstraelen, P. W. Ayers, F. Heidar-Zadeh , Journal of Computational Chemistry , Published online , 2023

Published

2022

Fanpy: A Python Library for Prototyping Multideterminant Methods in Ab Initio Quantum Chemistry , T. D. Kim, M. Richer, G. Sánchez-Díaz, F. Heidar-Zadeh, T. Verstraelen, R.A. Miranda-Quintana, P.W. Ayers , Journal of Computational Chemistry , 44, 5, 697-709 , 2022 , IF: 3.759 , 88/179 [Q2]
Constrained iterative Hirshfeld charges: A variational approach , L. Pujal, M. Van Zyl, E. Vohringer-Martinez, T. Verstraelen, P. Bultinck, P.W. Ayers, F. Heidar-Zadeh , Journal of Chemical Physics , Volume 156, Issue 19 , 2022 , IF: 3.608 , 77/165 [Q2]

2021

IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files , T. Verstraelen, W. Adams, L. Pujal, A. Tehrani, B. D. Kelly, L. Macaya, F. Meng, M. Richer, R. Hernández-Esparza, X. D. Yang, M. Chan, T. D. Kim, M. Cools-Ceuppens, V. Chuiko, E. Vohringer-Martinez, P.W. Ayers, F. Heidar-Zadeh , Journal of Computational Chemistry , 45, 6, 458--464 , 2021 , IF: 3.672 , 88/179 [Q2]

2018

Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes , F. Heidar-Zadeh, P.W. Ayers, T. Verstraelen, I. Vinogradov, E. Vohringer-Martinez, P. Bultinck , Journal of Physical Chemistry A , 112 (17) 4219-4245 , 2018 , IF: 2.836 , 69/147 [Q2]

2017

The local response of global descriptors , F. Heidar-Zadeh, S. Fias, E. Vohringer-Martinez, T. Verstraelen, P.W. Ayers , Theoretical Chemistry Accounts , 136 (1), 19 , 2017 , IF: 1.890 , 86/145 [Q3]

2016

When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory , F. Heidar-Zadeh, R.A. Miranda-Quintana, T. Verstraelen, P. Bultinck, P.W. Ayers, A. Buekenhoudt , Journal of Chemical Theory and Computation (JCTC) , 12 (12), 5777–5787 , 2016 , IF: 5.301 , 5/35 [Q1]
An Explicit Approach to Conceptual Density Functional Theory Descriptors of Arbitrary Order , F. Heidar-Zadeh, M. Richer, S. Fias, R.A. Miranda-Quintana, M. Chan, M. Franco-Perez, C. Gonzalez-Espinoza, T.D. Kim, C. Lanssens, A.H.G. Patel, X.D. Yang, E. Vohringer-Martinez, C. Cárdenas, T. Verstraelen, P.W. Ayers , Chemical Physics Letters , 660, 307–312 , 2016 , IF: 1.860 , 19/35 [Q3]
Minimal Basis Iterative Stockholder: Atoms-in-Molecules for Force-Field Development , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, P.W. Ayers , Journal of Chemical Theory and Computation (JCTC) , 12(8), 3894-3912 , 2016 , IF: 5.301 , 5/35 [Q1]

Other Publications

Dissertations

(D1) , Variational information-theoretic atoms-in-molecules , F. Heidar-Zadeh , Supervisor(s): Prof. Dr. Paul W. Ayers, Prof. Dr. Patrick Bultinck, Prof. Dr. ir. Toon Verstraelen , 07/07/2017

Keynote / Plenary / Invited talks

Talks

2018

Variational Hirshfeld Partitioning & Weak Interactions , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, P.W. Ayers , visit Fredy Manbey , Bristol, UK , Wed, 16/05/2018 to Thu, 17/05/2018
Intermolecular interactions with coarse-grained electron densities , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, P.W. Ayers , Institute of Physical Chemistry seminar series, Department of Chemistry, University of Basel , Basel, Switzerland , Tue, 03/04/2018 to Thu, 05/04/2018
Non-covalent force field expressed in terms of spherical density functions , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, P.W. Ayers , 255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water a , New Orleans, LA, USA , Sun, 18/03/2018 to Thu, 22/03/2018
From electron densities to inter-molecular force felds , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, P.W. Ayers , ACS National Meeting , New Orleans, US , Sun, 18/03/2018 to Thu, 22/03/2018

2017

Non-covalent force feld expressed in terms of spherical density functons , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, P.W. Ayers , Visit Fritz-Haber-Insttut der Max-Planck-Gesellschaf, Theory Group , Berlin, Germany , Wed, 13/12/2017 to Fri, 15/12/2017

Posters

Funding