Kühn O - Search Results

1

Automated Parametrization Approach for Coarse-Graining Soil Organic Matter Molecules.

Dettmann LF, Kühn O, Ahmed AA. Dettmann LF, et al. Among authors: kuhn o. J Chem Theory Comput. 2024 Nov 29. doi: 10.1021/acs.jctc.4c01334. Online ahead of print. J Chem Theory Comput. 2024. PMID: 39611759

2

Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States.

Steube J, Fritsch L, Kruse A, Bokareva OS, Demeshko S, Elgabarty H, Schoch R, Alaraby M, Egold H, Bracht B, Schmitz L, Hohloch S, Kühne TD, Meyer F, Kühn O, Lochbrunner S, Bauer M. Steube J, et al. Among authors: kuhn o. Inorg Chem. 2024 Sep 16;63(37):16964-16980. doi: 10.1021/acs.inorgchem.4c02576. Epub 2024 Sep 2. Inorg Chem. 2024. PMID: 39222251

3

Two-dimensional antimonene as a potential candidate for dioxin capture.

Meshhal M, Ahmed AA, Shibl MF, Aziz S, Kühn O, Soliman KA. Meshhal M, et al. Among authors: kuhn o. Phys Chem Chem Phys. 2024 Aug 28;26(34):22539-22548. doi: 10.1039/d4cp02589j. Phys Chem Chem Phys. 2024. PMID: 39150179

4

Martini-Based Coarse-Grained Soil Organic Matter Model Derived from Atomistic Simulations.

Dettmann LF, Kühn O, Ahmed AA. Dettmann LF, et al. Among authors: kuhn o. J Chem Theory Comput. 2024 Jun 25;20(12):5291-5305. doi: 10.1021/acs.jctc.4c00332. Epub 2024 Jun 3. J Chem Theory Comput. 2024. PMID: 38831535

5

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

Ahmed AA, Morshedizad M, Kühn O, Leinweber P. Ahmed AA, et al. Among authors: kuhn o. Sci Total Environ. 2024 Aug 25;940:173510. doi: 10.1016/j.scitotenv.2024.173510. Epub 2024 May 26. Sci Total Environ. 2024. PMID: 38806124 Free article.

6

Shaping the laser control landscape of a hydrogen transfer reaction by vibrational strong coupling. A direct optimal control approach.

Ramos Ramos AR, Fischer EW, Saalfrank P, Kühn O. Ramos Ramos AR, et al. Among authors: kuhn o. J Chem Phys. 2024 Feb 21;160(7):074101. doi: 10.1063/5.0193502. J Chem Phys. 2024. PMID: 38364000

7

Efficient D-π-π-A-Type Dye Sensitizer Based on a Benzothiadiazole Moiety: A Computational Study.

Mustafa FM, Abdel-Latif MK, Abdel-Khalek AA, Kühn O. Mustafa FM, et al. Among authors: kuhn o. Molecules. 2023 Jul 3;28(13):5185. doi: 10.3390/molecules28135185. Molecules. 2023. PMID: 37446847 Free PMC article.

8

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

Ahmed AA, Leinweber P, Kühn O. Ahmed AA, et al. Among authors: kuhn o. Sci Total Environ. 2023 Aug 20;887:163692. doi: 10.1016/j.scitotenv.2023.163692. Epub 2023 May 6. Sci Total Environ. 2023. PMID: 37156390 Review.

9

A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates.

Kaiser A, Daoud RE, Aquilante F, Kühn O, De Vico L, Bokarev SI. Kaiser A, et al. Among authors: kuhn o. J Chem Theory Comput. 2023 May 23;19(10):2918-2928. doi: 10.1021/acs.jctc.3c00185. Epub 2023 Apr 28. J Chem Theory Comput. 2023. PMID: 37115036

10

Formally Exact Simulations of Mesoscale Exciton Diffusion in a Light-Harvesting 2 Antenna Nanoarray.

Varvelo L, Lynd JK, Citty B, Kühn O, Raccah DIGB. Varvelo L, et al. Among authors: kuhn o. J Phys Chem Lett. 2023 Mar 30;14(12):3077-3083. doi: 10.1021/acs.jpclett.3c00086. Epub 2023 Mar 22. J Phys Chem Lett. 2023. PMID: 36947483 Free PMC article.

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