The influence of orbital rotation on the energy of closed-shell wavefunctions PA Limacher, TD Kim, PW Ayers, PA Johnson, S De Baerdemacker, ... Molecular Physics 112 (5-6), 853-862, 2014 | 93 | 2014 |

An explicit approach to conceptual density functional theory descriptors of arbitrary order F Heidar-Zadeh, M Richer, S Fias, RA Miranda-Quintana, M Chan, ... Chemical Physics Letters 660, 307-312, 2016 | 57 | 2016 |

Horton 2.0. 1 T Verstraelen, P Tecmer, F Heidar-Zadeh, CE González-Espinoza, ... URL http://theochem. github. com/horton, 2015 | 34 | 2015 |

The HSAB principle from a finite-temperature grand-canonical perspective RA Miranda-Quintana, TD Kim, C Cárdenas, PW Ayers Theoretical Chemistry Accounts 136, 1-6, 2017 | 31 | 2017 |

Diversity and chemical library networks of large data sets TB Dunn, GM Seabra, TD Kim, KE Juárez-Mercado, C Li, ... Journal of Chemical Information and Modeling 62 (9), 2186-2201, 2021 | 30 | 2021 |

Strategies for extending geminal-based wavefunctions: Open shells and beyond PA Johnson, PA Limacher, TD Kim, M Richer, RA Miranda-Quintana, ... Computational and Theoretical Chemistry 1116, 207-219, 2017 | 27 | 2017 |

`IOData`: A python library for reading, writing, and converting computational chemistry file formats and generating input filesT Verstraelen, W Adams, L Pujal, A Tehrani, BD Kelly, L Macaya, F Meng, ... Journal of Computational Chemistry 42 (6), 458-464, 2021 | 25 | 2021 |

Chemoinformatic characterization of synthetic screening libraries focused on epigenetic targets EA Flores‐Padilla, KE Juárez‐Mercado, JJ Naveja, TD Kim, ... Molecular Informatics 41 (6), 2100285, 2022 | 18 | 2022 |

Extended continuous similarity indices: theory and application for QSAR descriptor selection A Rácz, TB Dunn, D Bajusz, TD Kim, RA Miranda-Quintana, K Héberger Journal of Computer-Aided Molecular Design 36 (3), 157-173, 2022 | 16 | 2022 |

On the impossibility of unambiguously selecting the best model for fitting data RA Miranda-Quintana, TD Kim, F Heidar-Zadeh, PW Ayers Journal of Mathematical Chemistry 57, 1755-1769, 2019 | 14 | 2019 |

Procrustes: A python library to find transformations that maximize the similarity between matrices F Meng, M Richer, A Tehrani, J La, TD Kim, PW Ayers, F Heidar-Zadeh Computer Physics Communications 276, 108334, 2022 | 13 | 2022 |

Horton 2.0. 0, 2015 T Verstraelen, P Tecmer, F Heidar-Zadeh, K Boguslawski, M Chan, ... Accessed: January 25, 2018 | 13 | 2018 |

Flexible ansatz for N-body configuration interaction TD Kim, RA Miranda-Quintana, M Richer, PW Ayers Computational and Theoretical Chemistry 1202, 113187, 2021 | 12 | 2021 |

Exploring activity landscapes with extended similarity: is Tanimoto enough? TB Dunn, E López‐López, TD Kim, JL Medina‐Franco, ... Molecular Informatics 42 (7), 2300056, 2023 | 9 | 2023 |

`Fanpy`: A python library for prototyping multideterminant methods in *ab initio* quantum chemistryTD Kim, M Richer, G Sánchez‐Díaz, RA Miranda‐Quintana, T Verstraelen, ... Journal of Computational Chemistry 44 (5), 697-709, 2023 | 7 | 2023 |

HORTON 2.1. 0; 2017 T Verstraelen, P Tecmer, F Heidar-Zadeh, CE González-Espinoza, ... | 7 | |

The tale of HORTON: Lessons learned in a decade of scientific software development M Chan, T Verstraelen, A Tehrani, M Richer, XD Yang, TD Kim, ... The Journal of Chemical Physics 160 (16), 2024 | 2 | 2024 |

Coupled cluster-inspired geminal wavefunctions PB Gaikwad, TD Kim, M Richer, RA Lokhande, G Sánchez-Díaz, ... The Journal of Chemical Physics 160 (14), 2024 | 2 | 2024 |

Flexible Ansatz for *N*-Body Perturbation TheoryRA Miranda-Quintana, TD Kim, RA Lokhande, M Richer, G Sánchez-Díaz, ... The Journal of Physical Chemistry A 128 (17), 3458-3467, 2024 | | 2024 |

iSIM: instant similarity K López-Pérez, TD Kim, RA Miranda-Quintana Digital Discovery, 2024 | | 2024 |