Farnaz Heidar-Zadeh
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Published online
An information-theoretic approach to basis-set fitting of electron densities and other non-negative functions , , Journal of Computational Chemistry , Published online , 2023
Published
2022
Fanpy: A Python Library for Prototyping Multideterminant Methods in Ab Initio Quantum Chemistry , , Journal of Computational Chemistry , 44, 5, 697-709 , 2022 , IF: 3.759 , 88/179 [Q2]
Constrained iterative Hirshfeld charges: A variational approach , , 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 , , 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 , , Journal of Physical Chemistry A , 112 (17) 4219-4245 , 2018 , IF: 2.836 , 69/147 [Q2]
2017
The local response of global descriptors , , 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 , , 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 , , Chemical Physics Letters , 660, 307–312 , 2016 , IF: 1.860 , 19/35 [Q3]
Minimal Basis Iterative Stockholder: Atoms-in-Molecules for Force-Field Development , , Journal of Chemical Theory and Computation (JCTC) , 12(8), 3894-3912 , 2016 , IF: 5.301 , 5/35 [Q1]
Dissertations
(D1) , Variational information-theoretic atoms-in-molecules , , Supervisor(s): Prof. Dr. Paul W. Ayers, Prof. Dr. Patrick Bultinck, Prof. Dr. ir. Toon Verstraelen , 07/07/2017
2018
Variational Hirshfeld Partitioning & Weak Interactions , , visit Fredy Manbey , Bristol, UK , Wed, 16/05/2018 to Thu, 17/05/2018
Intermolecular interactions with coarse-grained electron densities , , Institute of Physical Chemistry seminar series, Department of Chemistry, University of Basel , Basel, Switzerland , Tue, 03/04/2018 to Thu, 05/04/2018
From electron densities to inter-molecular force felds , , ACS National Meeting , New Orleans, US , Sun, 18/03/2018 to Thu, 22/03/2018
Non-covalent force field expressed in terms of spherical density functions , , 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
2017
Non-covalent force feld expressed in terms of spherical density functons , , Visit Fritz-Haber-Insttut der Max-Planck-Gesellschaf, Theory Group , Berlin, Germany , Wed, 13/12/2017 to Fri, 15/12/2017