| Tunable water desalination across graphene oxide framework membranes A Nicolaï, BG Sumpter, V Meunier Physical Chemistry Chemical Physics 16 (18), 8646-8654, 2014 | 250 | 2014 |
| Angstrom-Size Defect Creation and Ionic Transport through Pores in Single-Layer MoS2 JP Thiruraman, K Fujisawa, G Danda, PM Das, T Zhang, A Bolotsky, ... Nano letters 18 (3), 1651-1659, 2018 | 155 | 2018 |
| DNA translocation in nanometer thick silicon nanopores JA Rodriguez-Manzo, M Puster, A Nicolai, V Meunier, M Drndic ACS nano 9 (6), 6555-6564, 2015 | 99 | 2015 |
| On-surface synthesis of BN-substituted heteroaromatic networks C Sánchez-Sánchez, S Brüller, H Sachdev, K Müllen, M Krieg, ... ACS nano 9 (9), 9228-9235, 2015 | 85 | 2015 |
| On-Surface Cyclization of ortho-Dihalotetracenes to Four- and Six-Membered Rings C Sanchez-Sanchez, A Nicolaï, F Rossel, J Cai, J Liu, X Feng, K Müllen, ... Journal of the American Chemical Society 139 (48), 17617-17623, 2017 | 66 | 2017 |
| Characterization of a Drosophila glutathione transferase involved in isothiocyanate detoxification D Gonzalez, S Fraichard, P Grassein, P Delarue, P Senet, A Nicolaï, ... Insect biochemistry and molecular biology 95, 33-43, 2018 | 51 | 2018 |
| On‐surface synthesis and characterization of acene‐based nanoribbons incorporating four‐membered rings C Sánchez‐Sánchez, T Dienel, A Nicolaï, N Kharche, L Liang, C Daniels, ... Chemistry–A European Journal 25 (52), 12074-12082, 2019 | 47 | 2019 |
| Molecular dynamics simulations of graphene oxide frameworks A Nicolaï, P Zhu, BG Sumpter, V Meunier Journal of Chemical Theory and Computation 9 (11), 4890-4900, 2013 | 44 | 2013 |
| Decipher the mechanisms of protein conformational changes induced by nucleotide binding through free-energy landscape analysis: ATP binding to Hsp70 A Nicolaï, P Delarue, P Senet PLoS computational biology 9 (12), e1003379, 2013 | 40 | 2013 |
| Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry R Petraglia, A Nicolaï, MD Wodrich, M Ceriotti, C Corminboeuf Journal of computational chemistry 37 (1), 83-92, 2016 | 35 | 2016 |
| Human inducible Hsp70: structures, dynamics, and interdomain communication from all-atom molecular dynamics simulations A Nicolai, P Senet, P Delarue, DR Ripoll Journal of chemical theory and computation 6 (8), 2501-2519, 2010 | 28 | 2010 |
| Charge transport in highly ordered organic nanofibrils: lessons from modelling G Gryn’ova, A Nicolaï, A Prlj, P Ollitrault, D Andrienko, C Corminboeuf Journal of Materials Chemistry C 5 (2), 350-361, 2017 | 26 | 2017 |
| Improved model of ionic transport in 2-D MoS2 membranes with sub-5 nm pores MDB Pérez, A Nicolaï, P Delarue, V Meunier, M Drndić, P Senet Applied Physics Letters 114 (2), 2019 | 23 | 2019 |
| Conformational dynamics of full-length inducible human Hsp70 derived from microsecond molecular dynamics simulations in explicit solvent A Nicolaï, P Delarue, P Senet Journal of Biomolecular Structure and Dynamics 31 (10), 1111-1126, 2013 | 19 | 2013 |
| Molecular Dynamics Investigation of Polylysine Peptide Translocation through MoS2 Nanopores A Nicolaï, MD Barrios Pérez, P Delarue, V Meunier, M Drndić, P Senet The Journal of Physical Chemistry B 123 (10), 2342-2353, 2019 | 18 | 2019 |
| Photochromic torsional switch (PTS): a light-driven actuator for the dynamic tuning of π-conjugation extension J Maciejewski, A Sobczuk, A Claveau, A Nicolai, R Petraglia, L Cervini, ... Chemical science 8 (1), 361-365, 2017 | 18 | 2017 |
| Structural, energetic, and electronic properties of gyroidal graphene nanostructures JR Owens, C Daniels, A Nicolaï, H Terrones, V Meunier Carbon 96, 998-1007, 2016 | 17 | 2016 |
| Interfacial properties and design of functional energy materials BG Sumpter, L Liang, A Nicolai, V Meunier Accounts of Chemical Research 47 (11), 3395-3405, 2014 | 16 | 2014 |
| Low-Frequency, Functional, Modes of Proteins: All-Atom and Coarse-Grained Normal Mode Analysis A Nicolaï, P Delarue, P Senet Computational Methods to Study the Structure and Dynamics of Biomolecules …, 2013 | 16 | 2013 |
| Missense Mutations Modify the Conformational Ensemble of the α-synuclein monomer which exhibits a two-phase characteristic A Guzzo, P Delarue, A Rojas, A Nicolaï, GG Maisuradze, P Senet Frontiers in Molecular Biosciences 8, 786123, 2021 | 13 | 2021 |
