Ikuti
Yasmine S. Al-Hamdani
Judul
Dikutip oleh
Dikutip oleh
Tahun
Interactions between large molecules pose a puzzle for reference quantum mechanical methods
YS Al-Hamdani, PR Nagy, A Zen, D Barton, M Kállay, JG Brandenburg, ...
Nature Communications 12 (1), 3927, 2021
1062021
Understanding non-covalent interactions in larger molecular complexes from first principles
YS Al-Hamdani, A Tkatchenko
The Journal of chemical physics 150 (1), 2019
1032019
Communication: Water on hexagonal boron nitride from diffusion Monte Carlo
YS Al-Hamdani, M Ma, D Alfè, OA Von Lilienfeld, A Michaelides
The Journal of chemical physics 142 (18), 2015
632015
Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy
AM Yasmine S. Al-Hamdani, Mariana Rossi, Dario Alfè, Theodoros Tsatsoulis ...
The Journal of Chemical Physics 147 (4), 44710, 2017
522017
How strongly do hydrogen and water molecules stick to carbon nanomaterials?
YS Al-Hamdani, D Alfe, A Michaelides
The Journal of Chemical Physics 146 (9), 2017
502017
Exploring dissociative water adsorption on isoelectronically BN doped graphene using alchemical derivatives
YS Al-Hamdani, A Michaelides, OA von Lilienfeld
The Journal of chemical physics 147 (16), 164113, 2017
412017
Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials
M Stöhr, M Sadhukhan, YS Al-Hamdani, J Hermann, A Tkatchenko
Nature Communications 12 (1), 137, 2021
352021
Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding
YS Al-Hamdani, D Alfè, OA von Lilienfeld, A Michaelides
The Journal of chemical physics 141 (18), 2014
302014
Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: Water and other small molecules
YS Al-Hamdani, D Alfè, OA Von Lilienfeld, A Michaelides
The Journal of chemical physics 144 (15), 2016
262016
Mechanisms of adsorbing hydrogen gas on metal decorated graphene
YS Al-Hamdani, A Zen, A Michaelides, D Alfè
Physical Review Materials 7 (3), 035402, 2023
182023
Ion-hydroxyl interactions: From high-level quantum benchmarks to transferable polarizable force fields
V Wineman-Fisher, Y Al-Hamdani, I Adduo, A Tkatchenko, S Varma
Biophysical Journal 116 (3), 287a, 2019
142019
Improved description of ligand polarization enhances transferability of ion–ligand interactions
V Wineman-Fisher, Y Al-Hamdani, PR Nagy, A Tkatchenko, S Varma
The Journal of Chemical Physics 153 (9), 2020
132020
Understanding the role of oxygen-vacancy defects in Cu2O (111) from first-principle calculations
N Dongfang, YS Al-Hamdani, M Iannuzzi
Electronic Structure 5 (3), 035001, 2023
102023
High-quality hexagonal boron nitride from 2D distillation
H Cun, Z Miao, A Hemmi, Y Al-Hamdani, M Iannuzzi, J Osterwalder, ...
ACS nano 15 (1), 1351-1357, 2020
92020
Methyl‐Induced Polarization Destabilizes the Noncovalent Interactions of N‐Methylated Lysines
S Rahman, V Wineman‐Fisher, PR Nagy, Y Al‐Hamdani, A Tkatchenko, ...
Chemistry–A European Journal 27 (42), 11005-11014, 2021
72021
Predictive QM/MM Modeling of Modulations in Protein–Protein Binding by Lysine Methylation
S Rahman, V Wineman-Fisher, Y Al-Hamdani, A Tkatchenko, S Varma
Journal of molecular biology 433 (3), 166745, 2021
72021
Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo
YS Al-Hamdani, A Zen, D Alfè
The Journal of Chemical Physics 159 (20), 2023
52023
h-BN/Metal-Oxide Interface Grown by Intercalation: A Model System for Nano-Confined Catalysis
JT Diulus, Z Novotny, N Dongfang, J Beckord, Y Al-Hamdani, N Comini, ...
The Journal of Physical Chemistry C 128 (12), 5156-5167, 2024
22024
Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset
BX Shi, F Della Pia, YS Al-Hamdani, A Michaelides, D Alfè, A Zen
arXiv preprint arXiv:2412.16405, 2024
12024
Improved description of ligand polarization enhances transferability of ionic interactions
V Wineman-Fisher, Y Al-Hamdani, A Tkatchenko, S Varma
Biophysical Journal 118 (3), 338a-339a, 2020
12020
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