Ab initio calculations on iron-porphyrin model systems for intermediates in the oxidative cycle of cytochrome P450s. - Marcel J. de Groot; Remco W. A. Havenith; H. Maarten Vinkers; Renate Zwaans; Nico P. E. Vermeulen; Joop H. van Lenthe (J. Comput. Aided Mol. Des., 1998)

Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positions. - Guillaume Acke; Sofie Van Damme; Remco W. A. Havenith; Patrick Bultinck (J. Comput. Chem., 2018)

Pre-exascale accelerated application development: The ORNL Summit experience. - Lixiang Luo; Tjerk P. Straatsma; Luis Enrique Aguilar-Suárez; Ria Broer; Dmytro Bykov; Eduardo F. D'Azevedo; Shirin S. Faraji; Kalyana C. Gottiparthi; Coen de Graaf; James Austin Harris; Remco W. A. Havenith; Hans Jørgen Aagard Jensen; et al. (IBM J. Res. Dev., 2020)

Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit. - Tom Speelman; Ana V. Cunha; R. K. Kathir; Remco W. A. Havenith (J. Comput. Chem., 2021)

DszA Catalyzes C-S Bond Cleavage through N5-Hydroperoxyl Formation. - Pedro Ferreira; Rui P. P. Neves; Filipa P. Miranda; Ana V. Cunha; Remco W. A. Havenith; Maria João Ramos; Pedro Alexandrino Fernandes (J. Chem. Inf. Model., 2024)