| 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 | 94 | 2021 |
| Understanding non-covalent interactions in larger molecular complexes from first principles YS Al-Hamdani, A Tkatchenko The Journal of chemical physics 150 (1), 2019 | 92 | 2019 |
| 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 | 61 | 2015 |
| 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 | 52 | 2017 |
| 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 | 49 | 2017 |
| 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 | 37 | 2017 |
| 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 | 32 | 2021 |
| 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 | 31 | 2014 |
| 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 | 27 | 2016 |
| 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 | 14 | 2023 |
| 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 | 14 | 2019 |
| 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 | 13 | 2020 |
| 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 | 9 | 2020 |
| 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 | 7 | 2021 |
| 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 | 7 | 2021 |
| 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 | 6 | 2023 |
| 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 | 3 | 2023 |
| 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 | 1 | 2024 |
| 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 | 1 | 2020 |
| Cooperative CO capture via oxalate formation on metal-decorated graphene IC Popoola, BX Shi, F Berger, A Zen, D Alfè, A Michaelides, ... arXiv preprint arXiv:2406.03795, 2024 | | 2024 |
Angelos MichaelidesUniversity of CambridgeVerified email at cam.ac.uk
