| 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 | 54 | 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 | 16 | 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 | 8* | 2023 |
| Reducing training data needs with minimal multilevel machine learning (M3L) S Heinen, D Khan, GF von Rudorff, K Karandashev, DJA Arrieta, ... arXiv preprint arXiv:2308.11196, 2023 | 3 | 2023 |
| 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 | 2 | 2022 |
| 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 | 1 | 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, 2023 | 1 | 2023 |
| Adaptive hybrid density functionals D Khan, AJA Price, ML Ach, O Trottier, OA von Lilienfeld arXiv preprint arXiv:2402.14793, 2024 | | 2024 |
| A molecular dynamics study on the mechanism of adsorption of phenol and D Khan, J Kuntail, I Sinha | | |
