Advances in understanding the phosphate binding to soil constituents: A Computational Chemistry perspective

AA Ahmed, P Leinweber, O Kühn - Science of the Total Environment, 2023 - Elsevier
Phosphorus (P) is an indispensable element to all forms of life and its efficient use in
fertilizers is one of the conditions for food security. The efficiency of P fertilizers is affected by …

Assessment of pesticide inputs into surface waters by agricultural and urban sources-A case study in the Querne/Weida catchment, central Germany

N Tauchnitz, F Kurzius, H Rupp, G Schmidt… - Environmental …, 2020 - Elsevier
Pesticide inputs into surface waters may cause harmful effects on aquatic life communities
and substantially contribute to environmental pollution. The present study aimed at …

The binding of phosphorus species at goethite: A joint experimental and theoretical study

PB Ganta, M Morshedizad, O Kühn, P Leinweber… - Minerals, 2021 - mdpi.com
Knowledge of the interaction between inorganic and organic phosphates with soil minerals
is vital for improving soil P-fertility. To achieve an in-depth understanding, we combined …

Molecular level picture of the interplay between pH and phosphate binding at the goethite–water interface

AA Ahmed, S Gypser, D Freese, P Leinweber… - Physical Chemistry …, 2020 - pubs.rsc.org
The soil pH plays a substantial role in controlling phosphorus (P) adsorption and
mobilization. These processes are strongly affected by the phosphate interaction strength …

Automated Parametrization Approach for Coarse-Graining Soil Organic Matter Molecules

LF Dettmann, O Kühn, AA Ahmed - Journal of Chemical Theory …, 2024 - ACS Publications
Investigating the molecular structure of soil organic matter (SOM), along with its
intramolecular interactions and interactions with other soil components and xenobiotics, is …

Interaction between glyphosate and montmorillonite in the presence of artificial seawater

RC Pereira, ACS da Costa, FF Ivashita, A Paesano… - Heliyon, 2020 - cell.com
Abstract Glyphosate (N-(phosphonomethyl) glycine) is one of the most widely used
herbicides in the world. In the literature, there are several studies describing the interaction …

Deciphering competitive interactions: Phosphate and organic matter binding on goethite through experimental and theoretical insights

AA Ahmed, M Morshedizad, O Kühn… - Science of The Total …, 2024 - Elsevier
The adsorption of phosphorus (P) onto active soil surfaces plays a pivotal role in
immobilizing P, thereby influencing soil fertility and the filter function of soil to protect …

[HTML][HTML] Ab initio molecular dynamics simulations of the interaction between organic phosphates and goethite

PB Ganta, O Kühn, AA Ahmed - Molecules, 2021 - mdpi.com
Today's fertilizers rely heavily on mining phosphorus (P) rocks. These rocks are known to
become exhausted in near future, and therefore effective P use is crucial to avoid food …

Influence of metal ions on glyphosate detection by FMOC-Cl

P Gros, AA Ahmed, O Kühn, P Leinweber - Environmental monitoring and …, 2019 - Springer
Abstract Glyphosate (GLP, N-(phosphonomethyl) glycine) is the most important broadband
herbicide in the world, but discussions are controversial regarding its environmental …

Leaching and degradation of 13C2-15N-glyphosate in field lysimeters

P Gros, R Meissner, MA Wirth, M Kanwischer… - Environmental …, 2020 - Springer
Glyphosate (GLYP), the globally most important herbicide, may have effects in various
compartments of the environment such as soil and water. Although laboratory studies …