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List of works by Aurélien de la Lande

AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms.

scientific article published on 9 April 2018

Directional control and supramolecular protection allowing the chemo- and regioselective transformation of a triamine.

scientific article published in November 2009

Following the density evolution using real time density functional theory and density based indexes: Application to model push–pull molecules

scientific article published on 29 June 2022

Gating the electron transfer at a monocopper centre through the supramolecular coordination of water molecules within a protein chamber mimic

scientific article published on 30 August 2018

Investigation of the hydroxylation mechanism of noncoupled copper oxygenases by ab initio molecular dynamics simulations.

scientific article published on 20 November 2013

Long distance electron-transfer mechanism in peptidylglycine alpha-hydroxylating monooxygenase: a perfect fitting for a water bridge

scientific article published on 01 September 2007

Molecular recognition and self-assembly special feature: Multipoint molecular recognition within a calix[6]arene funnel complex.

scholarly article

Multicomponent density functional theory with density fitting

scientific article published on 01 May 2019

Quantum Chemical Topology of the Electron Localization Function in the Field of Attosecond Electron Dynamics.

scientific article published on 31 January 2018

Simulating Electron Dynamics in Polarizable Environments

scientific article published on 24 July 2017

The dramatic effect of N-methylimidazole on trans axial ligand binding to ferric heme: experiment and theory

scientific article published on 01 January 2019

The physical stage of radiolysis of solvated DNA by high-energy-transfer particles: insights from new first principles simulations

scientific article published on 01 April 2020

Theoretical modelling of tripodal CuN3 and CuN4 cuprous complexes interacting with O2, CO or CH3CN

scientific article published on 17 May 2006

Ultrafast flavin photoreduction in an oxidized animal (6-4) photolyase through an unconventional tryptophan tetrad.

scientific article published on 11 September 2017

Water binding to FeIII hemes studied in a cooled ion trap: characterization of a strong 'weak' ligand

scientific article published on 18 September 2019

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