The QM-MM interface for CHARMM-deMon. - Bogdan Lev; Rui Zhang; Aurélien de la Lande; Dennis R. Salahub; Sergei Yu Noskov (J. Comput. Chem., 2010)

Spin-driven activation of dioxygen in various metalloenzymes and their inspired models. - Aurélien de la Lande; Dennis R. Salahub; Jacques Maddaluno; Anthony Scemama; Julien Pilmé; Olivier Parisel; Helene Gerard; Michel Caffarel; Jean-Philip Piquemal (J. Comput. Chem., 2011)

Theoretical estimation of redox potential of biological quinone cofactors. - Natacha Gillet; Bernard Lévy; Vicent Moliner; Isabelle Demachy; Aurélien de la Lande (J. Comput. Chem., 2017)

Following the density evolution using real time density functional theory and density based indexes: Application to model push-pull molecules. - Feven Alemu Korsaye; Aurélien de la Lande; Ilaria Ciofini (J. Comput. Chem., 2022)

On the Recognition of Natural Substrate CTP and Endogenous Inhibitor ddhCTP of SARS-CoV-2 RNA-Dependent RNA Polymerase: A Molecular Dynamics Study. - Angela Parise; Giada Ciardullo; Mario Prejanò; Aurélien de la Lande; Tiziana Marino (J. Chem. Inf. Model., 2022)

A multi-GPU implementation of Real-Time Time-Dependent Auxiliary Density Functional Theory for the investigation of nanosystems irradiations. - Pablo Antonio Martínez; Theresa Vock; Liliane Racha Kharchi; Jesús N. Pedroza-Montero; Xiaojing Wu; Karim Hasnaoui; Aurélien de la Lande (Comput. Phys. Commun., 2024)

NOX Transmembrane Electron Transfer Is Governed by a Subtly Balanced, Self-Adjusting Charge Distribution. - Baptiste Etcheverry; Marc Baaden; Aurélien de la Lande; Fabien Cailliez (J. Chem. Inf. Model., 2025)