| On the role of charge transfer in halogen bonding J Řezáč, A de la Lande Physical Chemistry Chemical Physics 19 (1), 791-803, 2017 | 82 | 2017 |
| On the role of charge transfer in halogen bonding J Rezac, A de la Lande Phys. Chem. Chem. Phys 19 (1), 791-803, 2017 | 77 | 2017 |
| 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 | 74 | 2016 |
| 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 | 74 | 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 | 70 | 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 | 69 | 2010 |
| Robust and efficient constrained DFT molecular dynamics approach for biochemical modeling J Rezác, B Lévy, I Demachy, A De La Lande Journal of Chemical Theory and Computation 8 (2), 418-427, 2012 | 67 | 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 | 61 | 2015 |
| Simulating electron dynamics in polarizable environments X Wu, JM Teuler, F Cailliez, C Clavaguéra, DR Salahub, A de la Lande Journal of Chemical Theory and Computation 13 (9), 3985-4002, 2017 | 60 | 2017 |
| 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 | 58 | 2016 |
| 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 | 58 | 2014 |
| 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 | 52 | 2019 |
| 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 | 47 | 2021 |
| 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 | 47 | 2014 |
| 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 | 47 | 2012 |
| 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 | 46 | 2009 |
| 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 | 45 | 2007 |
| 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 | 44 | 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 | 42 | 2006 |
| Multidimensional quantum mechanical modeling of electron transfer and electronic coherence in plant cryptochromes: The role of initial bath conditions D Mendive-Tapia, E Mangaud, T Firmino, A De La Lande, ... The Journal of Physical Chemistry B 122 (1), 126-136, 2018 | 36 | 2018 |