Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations LE Ratcliff, W Dawson, G Fisicaro, D Caliste, S Mohr, A Degomme, ... The Journal of chemical physics 152 (19), 2020 | 76 | 2020 |

Discovery of SARS-CoV-2 M pro peptide inhibitors from modelling substrate and ligand binding HTH Chan, MA Moesser, RK Walters, TR Malla, RM Twidale, T John, ... Chemical science 12 (41), 13686-13703, 2021 | 65 | 2021 |

Equilibration and analysis of first-principles molecular dynamics simulations of water W Dawson, F Gygi The Journal of chemical physics 148 (12), 2018 | 52 | 2018 |

ELSI—An open infrastructure for electronic structure solvers VW Yu, C Campos, W Dawson, A García, V Havu, B Hourahine, WP Huhn, ... Computer Physics Communications 256, 107459, 2020 | 44 | 2020 |

Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library S Mohr, W Dawson, M Wagner, D Caliste, T Nakajima, L Genovese Journal of chemical theory and computation 13 (10), 4684-4698, 2017 | 34 | 2017 |

Performance and accuracy of recursive subspace bisection for hybrid DFT calculations in inhomogeneous systems W Dawson, F Gygi Journal of chemical theory and computation 11 (10), 4655-4663, 2015 | 31 | 2015 |

Massively parallel sparse matrix function calculations with NTPoly W Dawson, T Nakajima Computer Physics Communications 225, 154-165, 2018 | 30 | 2018 |

Roadmap on electronic structure codes in the exascale era V Gavini, S Baroni, V Blum, DR Bowler, A Buccheri, JR Chelikowsky, ... Modelling and Simulation in Materials Science and Engineering 31 (6), 063301, 2023 | 26 | 2023 |

Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity W Dawson, A Degomme, M Stella, T Nakajima, LE Ratcliff, L Genovese Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (3), e1574, 2022 | 24 | 2022 |

Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding W Dawson, S Mohr, LE Ratcliff, T Nakajima, L Genovese Journal of Chemical Theory and Computation 16 (5), 2952-2964, 2020 | 22 | 2020 |

Designing a bioremediator: mechanistic models guide cellular and molecular specialization M Zaccaria, W Dawson, V Cristiglio, M Reverberi, LE Ratcliff, T Nakajima, ... Current Opinion in Biotechnology 62, 98-105, 2020 | 17 | 2020 |

A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized Fullerenes B Chan, Y Kawashima, W Dawson, M Katouda, T Nakajima, K Hirao Journal of chemical theory and computation 15 (2), 1255-1264, 2019 | 15 | 2019 |

Searching for a Reliable Density Functional for Molecule–Environment Interactions, Found B97M-V/def2-mTZVP B Chan, W Dawson, T Nakajima The Journal of Physical Chemistry A 126 (15), 2397-2406, 2022 | 11 | 2022 |

Modeling the Conformational Preference of the Lignocellulose Interface and Its Interaction with Weak Acids B Chan, W Dawson, T Nakajima The Journal of Physical Chemistry A 126 (13), 2119-2126, 2022 | 8 | 2022 |

Experimental–theoretical study of laccase as a detoxifier of aflatoxins M Zaccaria, W Dawson, D Russel Kish, M Reverberi, ... Scientific Reports 13 (1), 860, 2023 | 6 | 2023 |

Taking Advantage of a Systematic Energy Non-linearity Error in Density Functional Theory for the Calculation of Electronic Energy Levels B Chan, W Dawson, T Nakajima, K Hirao The Journal of Physical Chemistry A 125 (49), 10507-10513, 2021 | 6 | 2021 |

Probing the mutational landscape of the SARS-CoV-2 spike protein via quantum mechanical modeling of crystallographic structures M Zaccaria, L Genovese, W Dawson, V Cristiglio, T Nakajima, W Johnson, ... PNAS Nexus 1 (5), pgac180, 2022 | 5 | 2022 |

Mechanistic Insight from Full Quantum Mechanical Modeling: Laccase as a Detoxifier of Aflatoxins M Zaccaria, W Dawson, DR Kish, M Reverberi, MCB di Patti, M Domin, ... bioRxiv, 2020.12. 31.424992, 2021 | 3 | 2021 |

Full quantum mechanical modeling of the enzyme-substrate system: how laccase detoxifies aflatoxin M Zaccaria, W Dawson, D Kish, M Reverberi, M Domin, L Dellafiora, ... bioRxiv, 2020.03. 02.973883, 2020 | 3 | 2020 |

Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors L Genovese, W Dawson, T Nakajima, V Cristiglio, V Vallet, M Masella The Journal of Chemical Physics 158 (21), 2023 | 2 | 2023 |