de la Lande
de la Lande
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On the role of charge transfer in halogen bonding
J Řezáč, A de la Lande
Physical Chemistry Chemical Physics 19 (1), 791-803, 2017
Derivation of interpretative models for long range electron transfer from constrained density functional theory
A de la Lande, DR Salahub
Journal of Molecular Structure: THEOCHEM 943 (1-3), 115-120, 2010
What can be learnt on biologically relevant systems from the topological analysis of the electron localization function?
JP Piquemal, J Pilmé, O Parisel, H Gérard, I Fourré, J Berges, ...
International Journal of Quantum Chemistry 108 (11), 1951-1969, 2008
Surface residues dynamically organize water bridges to enhance electron transfer between proteins
A De la Lande, NS Babcock, J Řezáč, BC Sanders, DR Salahub
Proceedings of the National Academy of Sciences 107 (26), 11799-11804, 2010
Energetics of photoinduced charge migration within the tryptophan tetrad of an animal (6–4) photolyase
F Cailliez, P Müller, T Firmino, P Pernot, A de La Lande
Journal of the American Chemical Society 138 (6), 1904-1915, 2016
Electronic coupling calculations for bridge-mediated charge transfer using constrained density functional theory (CDFT) and effective hamiltonian approaches at the density …
N Gillet, L Berstis, X Wu, F Gajdos, A Heck, A de la Lande, J Blumberger, ...
Journal of chemical theory and computation 12 (10), 4793-4805, 2016
Robust and efficient constrained DFT molecular dynamics approach for biochemical modeling
J Rezac, B Lévy, I Demachy, A De La Lande
Journal of Chemical Theory and Computation 8 (2), 418-427, 2012
Robust, basis-set independent method for the evaluation of charge-transfer energy in noncovalent complexes
J Rezac, A de la Lande
Journal of Chemical Theory and Computation 11 (2), 528-537, 2015
ATP binding and aspartate protonation enhance photoinduced electron transfer in plant cryptochrome
F Cailliez, P Müller, M Gallois, A de La Lande
Journal of the American Chemical Society 136 (37), 12974-12986, 2014
Simulating electron dynamics in polarizable environments
X Wu, JM Teuler, F Cailliez, C Clavaguera, DR Salahub, A de la Lande
Journal of Chemical Theory and Computation 13 (9), 3985-4002, 2017
Selective recognition of fluoride anion in water by a copper (II) center embedded in a hydrophobic cavity
A Brugnara, F Topić, K Rissanen, A de la Lande, B Colasson, O Reinaud
Chemical Science 5 (10), 3897-3904, 2014
Long distance electron-transfer mechanism in peptidylglycine α-hydroxylating monooxygenase: A perfect fitting for a water bridge
A de la Lande, S Martí, O Parisel, V Moliner
Journal of the American Chemical Society 129 (38), 11700-11707, 2007
Multipoint molecular recognition within a calix [6] arene funnel complex
D Coquière, A de la Lande, S Martí, O Parisel, T Prangé, O Reinaud
Proceedings of the National Academy of Sciences 106 (26), 10449-10454, 2009
Theoretical Exploration of the Oxidative Properties of a [(trenMe1)CuO2]+ Adduct Relevant to Copper Monooxygenase Enzymes: Insights into Competitive …
A de la Lande, O Parisel, H Gérard, V Moliner, O Reinaud
Chemistry–A European Journal 14 (21), 6465-6473, 2008
Theoretical modelling of tripodal CuN3 and CuN4 cuprous complexes interacting with O2, CO or CH3CN
A de la Lande, H Gérard, V Moliner, G Izzet, O Reinaud, O Parisel
JBIC Journal of Biological Inorganic Chemistry 11, 593-608, 2006
Quantum effects in biological electron transfer
A de la Lande, NS Babcock, J Řezáč, B Lévy, BC Sanders, DR Salahub
Physical Chemistry Chemical Physics 14 (17), 5902-5918, 2012
Replacement of a nitrogen by a phosphorus donor in biomimetic copper complexes: a surprising and informative case study with calix [6] arene-based cryptands
D Over, A de la Lande, X Zeng, O Parisel, O Reinaud
Inorganic chemistry 48 (10), 4317-4330, 2009
Molecular simulations with in-deMon2k QM/MM, a tutorial-review
A de La Lande, A Alvarez-Ibarra, K Hasnaoui, F Cailliez, X Wu, T Mineva, ...
Molecules 24 (9), 1653, 2019
Electron transfer, decoherence, and protein dynamics: insights from atomistic simulations
C Narth, N Gillet, F Cailliez, B Levy, A de la Lande
Accounts of chemical research 48 (4), 1090-1097, 2015
Elucidating the electronic structure of a delayed fluorescence emitter via orbital interactions, excitation energy components, charge-transfer numbers, and vibrational …
Z Pei, Q Ou, Y Mao, J Yang, A Lande, F Plasser, W Liang, Z Shuai, ...
The journal of physical chemistry letters 12 (11), 2712-2720, 2021
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