The role of water in host-guest interaction V Rizzi, L Bonati, N Ansari, M Parrinello
Nature Communications 12 (1), 93, 2021
46 2021 High and low density patches in simulated liquid water N Ansari, R Dandekar, S Caravati, GC Sosso, A Hassanali
The Journal of chemical physics 149 (20), 2018
41 2018 Hole localization in from density functional theory and wave-function-based methods N Ansari, K Ulman, MF Camellone, N Seriani, R Gebauer, S Piccinin
Physical Review Materials 1 (3), 035404, 2017
31 2017 Line defects and induced doping effects in graphene, hexagonal boron nitride and hybrid BNC N Ansari, F Nazari, F Illas
Physical Chemistry Chemical Physics 16 (39), 21473-21485, 2014
28 2014 Spontaneously forming dendritic voids in liquid water can host small polymers N Ansari, A Laio, A Hassanali
The journal of physical chemistry letters 10 (18), 5585-5591, 2019
27 2019 Water regulates the residence time of Benzamidine in Trypsin N Ansari, V Rizzi, M Parrinello
Nature Communications volume 13, 5438, 2022
25 2022 Insights into the emerging networks of voids in simulated supercooled water N Ansari, B Onat, GC Sosso, A Hassanali
The Journal of Physical Chemistry B 124 (11), 2180-2190, 2020
22 2020 Rare event kinetics from adaptive bias enhanced sampling D Ray, N Ansari, V Rizzi, M Invernizzi, M Parrinello
Journal of Chemical Theory and Computation 18 (11), 6500-6509, 2022
21 2022 Water-triggered, irreversible conformational change of SARS-CoV-2 main protease on passing from the solid state to aqueous solution N Ansari, V Rizzi, P Carloni, M Parrinello
J. Am. Chem. Soc. 143, 12930–12934, 2021
13 2021 Role of structural symmetry breaking in the structurally induced robust superlubricity of graphene and h-BN homo-and hetero-junctions N Ansari, F Nazari, F Illas
Carbon 96, 911-918, 2016
11 2016 Squeezing oil into water under pressure: Inverting the hydrophobic effect CG Pruteanu, V Naden Robinson, N Ansari, A Hassanali, S Scandolo, ...
The Journal of Physical Chemistry Letters 11 (12), 4826-4833, 2020
9 2020 Theoretical study of electronic and tribological properties of h-BNC 2/graphene, h-BNC 2/h-BN and h-BNC 2/h-BNC 2 bilayers N Ansari, F Nazari, F Illas
Physical Chemistry Chemical Physics 17 (19), 12908-12918, 2015
9 2015 Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges J Cuny, J Cerda Calatayud, N Ansari, AA Hassanali, M Rapacioli, ...
The Journal of Physical Chemistry B 124 (34), 7421-7432, 2020
7 2020 Molecular Mechanism of Gas Solubility in Liquid: Constant Chemical Potential Molecular Dynamics Simulations N Ansari, T Karmakar, M Parrinello
Journal of chemical theory and computation, 2020
7 2020 Understanding the quantum mechanical properties of hydrogen bonds in solvated biomolecules from cluster calculations KH Jong, N Ansari, L Grisanti, A Hassanali
Journal of Molecular Liquids 263, 501-509, 2018
7 2018 Isotope effects of ground and lowest lying vibrational states of H3− xDxO2− complexes N Ansari, HD Meyer
The Journal of chemical physics 144, 054308, 2016
5 2016 Charge gradients around dendritic voids cause nanoscale inhomogeneities in liquid water T Schonfeldova, N Dupertuis, Y Chen, N Ansari, E Poli, DM Wilkins, ...
J. Phys. Chem. Lett. 13 (32), 7462–7468, 2022
3 2022 Ionic Liquid Chiral Resolution: Methyl 2-Ammonium Chloride Propanoate on Al(854)S Surface N Jalili, N Ansari, F Vines, F Illas, F Nazari
The Journal of Physical Chemistry C 118 (3), 1568-1575, 2014
3 2014 Theoretical insights into the trends in molecular properties of HCY, HSiY and HGeY molecules where Y= N, P, As F Nazari, N Ansari
Journal of molecular modeling 16, 1075-1084, 2010
3 2010 Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease S Albani, E Costanzi, GL Hoang, M Kuzikov, M Frings, N Ansari, N Demitri, ...
Journal of Chemical Information and Modeling, 2023
2 2023