Aurélien de la Lande, Ph.D.

Chemistry Université Paris-Sud, Orsay / CNRS 
Theoretical Chemistry
"Aurélien de la Lande"
Mean distance: 10.49


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Olivier Parisel grad student 2004-2007 Université Pierre et Marie Curie
 ( Modélisation multiéchelle de monooxygénases à centres cuivreux non couplés)


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Xiaojing Wu grad student
Daniel Mejia-Rodriguez post-doc 2016-2016
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Wu X, Hénin J, Baciou L, et al. (2021) Mechanistic Insights on Heme-to-Heme Transmembrane Electron Transfer Within NADPH Oxydases From Atomistic Simulations. Frontiers in Chemistry. 9: 650651
Mejía-Rodríguez D, de la Lande A. (2019) Multicomponent density functional theory with density fitting. The Journal of Chemical Physics. 150: 174115
de la Lande A, Alvarez-Ibarra A, Hasnaoui K, et al. (2019) Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review. Molecules (Basel, Switzerland). 24
Wu X, Clavaguera C, Lagardère L, et al. (2018) AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms. Journal of Chemical Theory and Computation. 14: 2705-2720
Wu X, Teuler JM, Cailliez F, et al. (2017) Simulating Electron Dynamics in Polarizable Environments. Journal of Chemical Theory and Computation
de la Lande A, Clavaguéra C, Köster A. (2017) On the accuracy of population analyses based on fitted densities(). Journal of Molecular Modeling. 23: 99
Gillet N, Berstis L, Wu X, et al. (2016) Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using CDFT and Effective Hamiltonian approaches at DFT and FODFTB level. Journal of Chemical Theory and Computation
de la Lande A, Ha-Thi MH, Chen S, et al. (2016) Structure of cobalt protoporphyrin chloride and its dimer, observation and DFT modeling. Physical Chemistry Chemical Physics : Pccp
Salahub DR, Noskov SY, Lev B, et al. (2015) QM/MM calculations with deMon2k. Molecules (Basel, Switzerland). 20: 4780-812
Narth C, Gillet N, Cailliez F, et al. (2015) Electron transfer, decoherence, and protein dynamics: insights from atomistic simulations. Accounts of Chemical Research. 48: 1090-7
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