10.18453/rosdok_id00005130 Ahmed, Ashour Abdelaal Mahmoud Ashour Abdelaal Mahmoud Ahmed http://d-nb.info/gnd/1047494655 https://orcid.org/0000-0002-5933-5249 Universität Rostock 2025 530 Physics 540 Chemistry & allied sciences 630 Agriculture 2025 en https://purl.uni-rostock.de/rosdok/id00005130 urn:nbn:de:gbv:28-rosdok_id00005130-6 Molecular simulations are vital in chemistry but underutilized in environmental studies due to soil complexity. My habilitation thesis bridges this gap by investigating phosphorus (P) binding in soil through computational chemistry. It models interactions with organic matter, metal ions, and minerals, revealing key factors affecting P availability. It introduces smart fertilizers at a molecular level, optimizing nutrient release and soil quality based on soil and crop needs. It also highlights modeling challenges, advocating interdisciplinary approaches for soil fertility and sustainability.