Adrien  Nicolaï
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Tunable water desalination across graphene oxide framework membranes
A Nicolaï, BG Sumpter, V Meunier
Physical Chemistry Chemical Physics 16 (18), 8646-8654, 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
DNA translocation in nanometer thick silicon nanopores
JA Rodríguez-Manzo, M Puster, A Nicolaï, V Meunier, M Drndic
ACS nano 9 (6), 6555-6564, 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
On-Surface Cyclization of ortho-Dihalotetracenes to Four- and Six-Membered Rings
C Sanchez-Sanchez, A Nicolai, F Rossel, J Cai, J Liu, X Feng, K Müllen, ...
Journal of the American Chemical Society 139 (48), 17617-17623, 2017
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
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
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
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
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
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
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
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
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), 023107, 2019
Structural, energetic, and electronic properties of gyroidal graphene nanostructures
JR Owens, C Daniels, A Nicolaï, H Terrones, V Meunier
Carbon 96, 998-1007, 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
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
Exploiting dispersion-driven aggregators as a route to new one-dimensional organic nanowires
A Nicolaï, H Liu, R Petraglia, C Corminboeuf
The journal of physical chemistry letters 6 (21), 4422-4428, 2015
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
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
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