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Theoretical and Computational Chemistry

Working Paper

QM/MM Molecular Dynamics Investigation of the Binding of Organic Phosphates to the 100 Diaspore Surface

Prasanth Babu Ganta, Oliver Kühn, Ashour A. Ahmed

Version 2 posted 20 May 2020

689

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Earth, Space, and Environmental Chemistry

Working Paper

Molecular level investigation of the role of peptide interactions in the glyphosate analytics

Ashour A. Ahmed, Peter Gros, Oliver Kühn, Peter Leinweber

Version 1 posted 23 October 2017

832

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Theoretical and Computational Chemistry

Working Paper

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

Prasanth Babu Ganta, Oliver Kühn, Ashour A. Ahmed

Version 1 posted 06 May 2019

526

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Physical Chemistry

Working Paper

Solvation and Speciation of Cobalt(II). A Theoretical X-Ray Absorption and RIXS Study

Basmah H. Allehyani, Walid I. Hassan, Saadullah Aziz, Rifaat H. Hilal, Oliver Kühn, Sergey I. Bokarev

Version 2 posted 21 January 2020

811

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Theoretical and Computational Chemistry

Working Paper

Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite

Prasanth Babu Ganta, Oliver Kühn, Ashour A. Ahmed

Version 1 posted 16 November 2020

336

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Earth, Space, and Environmental Chemistry

Working Paper

Coarse-Grained Molecular Dynamics Simulations of Nanoplastics Interacting with a Hydrophobic Environment in Aqueous Solution

Lorenz Dettmann, Oliver Kühn, Ashour A. Ahmed, Oliver Kuehn

Version 1 posted 01 June 2021

670

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Earth, Space, and Environmental Chemistry

Working Paper

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

Ashour A. Ahmed, Mohsen Morshedizad, Oliver Kühn, Peter Leinweber

Version 1 posted 22 March 2024

154

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Theoretical and Computational Chemistry

Working Paper

Penta fever going on: conductive Penta-BCN4 with negative differential resistance (NDR)

Mahdi Faghihnasiri, Aidin Ahmadi, Hatef Yousefi-Mashhour, Safwat Abdel-Azeim, Oliver Kühn, Mohamed Shibl

Version 1 posted 01 March 2024

235

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Theoretical and Computational Chemistry

Review

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

Ashour A. Ahmed, Peter Leinweber, Oliver Kühn

Version 1 posted 04 November 2022

219

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Theoretical and Computational Chemistry

Working Paper

A multiconfigurational wavefunction implementation of the Frenkel exciton model for molecular aggregates

Andy Kaiser, Razan Daoud, Francesco Aquilante, Oliver Kühn, Luca De Vico, Sergey Bokarev

Version 2 posted 17 April 2023

324

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Refine Search

17 results in Oliver Kühn in Authors: Oliver Kühn

QM/MM Molecular Dynamics Investigation of the Binding of Organic Phosphates to the 100 Diaspore Surface

Molecular level investigation of the role of peptide interactions in the glyphosate analytics

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

Solvation and Speciation of Cobalt(II). A Theoretical X-Ray Absorption and RIXS Study

Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite

Coarse-Grained Molecular Dynamics Simulations of Nanoplastics Interacting with a Hydrophobic Environment in Aqueous Solution

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

Penta fever going on: conductive Penta-BCN4 with negative differential resistance (NDR)

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

A multiconfigurational wavefunction implementation of the Frenkel exciton model for molecular aggregates

17 results in Authors: Oliver Kühn