Farnaz Heidar‐Zadeh

Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development

Toon Verstraelen, Steven Vandenbrande, Farnaz Heidar‐Zadeh et al. · Journal of Chemical Theory and Computation · 2016 · 239 citations · Full text

Engineering, Atomic Partial Charges, Molecular Biology +17

Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes

Farnaz Heidar‐Zadeh, Paul W. Ayers, Toon Verstraelen et al. · The Journal of Physical Chemistry A · 2017 · 159 citations · Full text

Engineering, Information Theory, Entropy +14

Nine questions on energy decomposition analysis

Juán Andrés, Paul W. Ayers, Roberto A. Boto et al. · Journal of Computational Chemistry · 2019 · 148 citations · Full text

Energy Consumption, Methodological Development, Engineering +15

NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces

Mojtaba Haghighatlari, Jie Li, Xingyi Guan et al. · Digital Discovery · 2022 · 122 citations · Full text

Learning to Make Chemical Predictions: The Interplay of Feature Representation, Data, and Machine Learning Methods

Mojtaba Haghighatlari, Jie Li, Farnaz Heidar‐Zadeh et al. · Chem · 2020 · 114 citations · Full text

Feature Representation, Engineering, Machine Learning +10