Research Explorer

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Researcher

Farnaz Heidar Zadeh

Publications & Research Data

Awards & Distinctions

22 Results

2024

GBasis : a Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions

Taewon David KimLeila PujalMichelle RicherMaximilian van ZylMarco Martínez-GonzálezAlireza TehraniValerii ChuikoGabriela Sánchez-DiazWesley SanchezWilliam Adams et al.

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Grid : a Python library for molecular integration, interpolation, differentiation, and more

Alireza TehraniXiaotian Derrick YangMarco Martínez-GonzálezLeila PujalRaymundo Hernández-EsparzaMatthew ChanEsteban Vöhringer-MartinezToon VerstraelenPaul W. AyersFarnaz Heidar Zadeh

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

The tale of HORTON : lessons learned in a decade of scientific software development

Matthew ChanToon VerstraelenAlireza TehraniMichelle RicherXiaotian Derrick YangTaewon David KimEsteban Vöhringer-MartinezFarnaz Heidar ZadehPaul W. Ayers

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

2023

An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions

Alireza TehraniJames S. M. AndersonDebajit ChakrabortyJuan I. Rodriguez‐HernandezDavid C. ThompsonToon VerstraelenPaul W. AyersFarnaz Heidar Zadeh

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

Fanpy : a python library for prototyping multideterminant methods in ab initio quantum chemistry

Taewon D. KimM. RicherGabriela Sánchez‐DíazRamón Alain Miranda‐QuintanaToon VerstraelenFarnaz Heidar ZadehPaul W. Ayers

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

2019

Modeling weak interactions with spherical atomic electron densities

Toon VerstraelenSteven VandenbrandeFarnaz Heidar ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul W. Ayers

2018

Intermolecular interactions with coarse-grained electron densities

Toon VerstraelenSteven VandenbrandeFarnaz Heidar ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul W. Ayers

Variational Hirshfeld Partitioning & Weak Interactions

Toon VerstraelenSteven VandenbrandeFarnaz Heidar ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul W. Ayers

Lecture / Speech

Variational information-theoretic atoms-in-molecules

Farnaz Heidar ZadehToon VerstraelenEsteban Vohringer-MartinezPatrick BultinckPaul Ayers

2017

Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods

Farnaz Heidar ZadehPaul W AyersPatrick Bultinck

A1 Journal Article in JOURNAL OF MOLECULAR MODELING

Fuzzy atoms in molecules from Bregman divergences

Farnaz Heidar ZadehPaul W Ayers

A1 Journal Article in THEORETICAL CHEMISTRY ACCOUNTS

Going beyond the three-state ensemble model : the electronic chemical potential and Fukui function for the general case

Marco Franco-PérezFarnaz Heidar ZadehPaul W AyersJosé L GázquezAlberto Vela

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hirshfeld partitioning from non-extensive entropies

Farnaz Heidar ZadehIvan VinogradovPaul W Ayers

A1 Journal Article in THEORETICAL CHEMISTRY ACCOUNTS

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

Toon VerstraelenSteven VandenbrandeFarnaz Heidar ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul W. Ayers

Strategies for extending geminal-based wavefunctions : open shells and beyond

Paul A JohnsonPeter A LimacherTaewon D KimMichael RicherRamon Alain Miranda-QuintanaFarnaz Heidar ZadehPaul W AyersPatrick BultinckStijn De BaerdemackerDimitri Van Neck

A1 Journal Article in COMPUTATIONAL AND THEORETICAL CHEMISTRY

Variational information-theoretic atoms-in-molecules

Farnaz Heidar ZadehPatrick BultinckToon VerstraelenPaul W Ayers

2016

Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series

Carlos CárdenasFarnaz Heidar ZadehPaul W Ayers

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Communication: Two types of flat-planes conditions in density functional theory

Xiaotian Derrick YangAnand HG PatelRamón Alain Miranda-QuintanaFarnaz Heidar ZadehCristina E González-EspinozaPaul W Ayers

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

When is the Fukui function not normalized? : the danger of inconsistent energy interpolation models in density functional theory

Farnaz Heidar ZadehRamón Alain Miranda-QuintanaToon VerstraelenPatrick BultinckPaul W Ayers

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

2015

How pervasive is the Hirshfeld partitioning?

Farnaz Heidar ZadehPaul W Ayers

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

2014

Deriving the Hirshfeld partitioning using distance metrics

Farnaz Heidar ZadehPaul W AyersPatrick Bultinck

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Mulliken population analysis of organic & inorganic systems using atomic orbital basis sets

Taewon KimFarnaz Heidar ZadehPaul W Ayers