| AgI/CuWO4 Z-scheme photocatalyst for the degradation of organic pollutants: Experimental and molecular dynamics studies N Jatav, J Kuntail, D Khan, AK De, I Sinha Journal of Colloid and Interface Science 599, 717-729, 2021 | 70 | 2021 |
| Mechanism of phenol and p-nitrophenol adsorption on kaolinite surface in aqueous medium: A molecular dynamics study D Khan, J Kuntail, I Sinha Journal of Molecular Graphics and Modelling 116, 108251, 2022 | 22 | 2022 |
| Kernel based quantum machine learning at record rate: Many-body distribution functionals as compact representations D Khan, S Heinen, OA von Lilienfeld The Journal of Chemical Physics 159 (3), 2023 | 19 | 2023 |
| Reducing training data needs with minimal multilevel machine learning (M3L) S Heinen, D Khan, GF von Rudorff, K Karandashev, DJA Arrieta, ... Machine Learning: Science and Technology 5 (2), 025058, 2024 | 10 | 2024 |
| Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023 I Poltavsky, A Charkin-Gorbulin, M Puleva, G Fonseca, I Batatia, ... Chemical science, 2025 | 6 | 2025 |
| Adapting hybrid density functionals with machine learning D Khan, AJA Price, B Huang, ML Ach, OA von Lilienfeld Science Advances 11 (5), eadt7769, 2025 | 5* | 2025 |
| Towards comprehensive coverage of chemical space: Quantum mechanical properties of 836k constitutional and conformational closed shell neutral isomers consisting of HCNOFSiPSClBr D Khan, A Benali, SYH Kim, GF von Rudorff, OA von Lilienfeld arXiv preprint arXiv:2405.05961, 2024 | 4 | 2024 |
| Autonomous data extraction from peer reviewed literature for training machine learning models of oxidation potentials S Lee, S Heinen, D Khan, OA von Lilienfeld Machine Learning: Science and Technology 5 (1), 015052, 2024 | 4 | 2024 |
| Ag‐based bimetallic clusters as catalysts for p‐nitrophenol reduction by glycerol: A DFT investigation A Khandelwal, D Khan, J Kuntail, I Sinha International Journal of Quantum Chemistry 124 (1), e27237, 2024 | 3 | 2024 |
| An interacting quantum atoms (iqa) and relative energy gradient (reg) analysis of the anomeric effect D Khan, LJ Duarte, PLA Popelier Molecules 27 (15), 5003, 2022 | 3 | 2022 |
| Generalized convolutional many body distribution functional representations D Khan, OA von Lilienfeld arXiv preprint arXiv:2409.20471, 2024 | 1 | 2024 |
| Adaptive atomic basis sets D Khan, ML Ach, OA von Lilienfeld arXiv preprint arXiv:2404.16942, 2024 | 1 | 2024 |
| Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for Δ-machine learning SL Krug, D Khan, OA von Lilienfeld The Journal of Chemical Physics 162 (4), 2025 | | 2025 |
| Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023 I Poltavsky, M Puleva, A Charkin-Gorbulin, G Fonseca, I Batatia, ... Chemical Science, 2025 | | 2025 |
| A molecular dynamics study on the mechanism of adsorption of phenol and D Khan, J Kuntail, I Sinha | | |
