Engels B - Search Results

1

Cluster-Based Approach Utilizing Optimally Tuned TD-DFT to Calculate Absorption Spectra of Organic Semiconductor Thin Films.

Craciunescu L, Asbach M, Wirsing S, Hammer S, Unger F, Broch K, Schreiber F, Witte G, Dreuw A, Tegeder P, Fantuzzi F, Engels B. Craciunescu L, et al. Among authors: engels b. J Chem Theory Comput. 2023 Dec 26;19(24):9369-9387. doi: 10.1021/acs.jctc.3c01107. Epub 2023 Dec 10. J Chem Theory Comput. 2023. PMID: 38073092

2

Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates.

Liu W, Settels V, Harbach PH, Dreuw A, Fink RF, Engels B. Liu W, et al. Among authors: engels b. J Comput Chem. 2011 Jul 15;32(9):1971-81. doi: 10.1002/jcc.21781. Epub 2011 Apr 11. J Comput Chem. 2011. PMID: 21484836

3

Singlet Exciton Diffusion in Organic Crystals Based on Marcus Transfer Rates.

Stehr V, Fink RF, Engels B, Pflaum J, Deibel C. Stehr V, et al. Among authors: engels b. J Chem Theory Comput. 2014 Mar 11;10(3):1242-55. doi: 10.1021/ct500014h. J Chem Theory Comput. 2014. PMID: 26580193

4

Benchmark Study for the Cysteine-Histidine Proton Transfer Reaction in a Protein Environment: Gas Phase, COSMO, QM/MM Approaches.

Paasche A, Schirmeister T, Engels B. Paasche A, et al. Among authors: engels b. J Chem Theory Comput. 2013 Mar 12;9(3):1765-77. doi: 10.1021/ct301082y. Epub 2013 Feb 20. J Chem Theory Comput. 2013. PMID: 26587634

5

A New Tabu-Search-Based Algorithm for Solvation of Proteins.

Grebner C, Kästner J, Thiel W, Engels B. Grebner C, et al. Among authors: engels b. J Chem Theory Comput. 2013 Jan 8;9(1):814-21. doi: 10.1021/ct300898d. Epub 2012 Dec 7. J Chem Theory Comput. 2013. PMID: 26589073

6

Accurate Intermolecular Potentials with Physically Grounded Electrostatics.

Tafipolsky M, Engels B. Tafipolsky M, et al. Among authors: engels b. J Chem Theory Comput. 2011 Jun 14;7(6):1791-803. doi: 10.1021/ct200185h. Epub 2011 May 25. J Chem Theory Comput. 2011. PMID: 26596442

7

Bond-Strengthening Backdonation in Aminoborylene-Stabilized Aminoborylenes: At the Intersection of Borylenes and Diborenes.

Pranckevicius C, Herok C, Fantuzzi F, Engels B, Braunschweig H. Pranckevicius C, et al. Among authors: engels b. Angew Chem Int Ed Engl. 2019 Sep 9;58(37):12893-12897. doi: 10.1002/anie.201906671. Epub 2019 Aug 7. Angew Chem Int Ed Engl. 2019. PMID: 31241232

8

Boranediyl- and Diborane(4)-1,2-diyl-Bridged Platinum A-Frame Complexes.

Brunecker C, Müssig JH, Arrowsmith M, Fantuzzi F, Stoy A, Böhnke J, Hofmann A, Bertermann R, Engels B, Braunschweig H. Brunecker C, et al. Among authors: engels b. Chemistry. 2020 Jul 14;26(39):8518-8523. doi: 10.1002/chem.202001168. Epub 2020 Jun 17. Chemistry. 2020. PMID: 32196775 Free PMC article.

9

Diborane(4) Azides: Surprisingly Stable Sources of Transient Iminoboranes.

Thiess T, Bélanger-Chabot G, Fantuzzi F, Michel M, Ernst M, Engels B, Braunschweig H. Thiess T, et al. Among authors: engels b. Angew Chem Int Ed Engl. 2020 Sep 1;59(36):15480-15486. doi: 10.1002/anie.202003050. Epub 2020 May 28. Angew Chem Int Ed Engl. 2020. PMID: 32270577 Free PMC article.

10

Oxidation, Coordination, and Nickel-Mediated Deconstruction of a Highly Electron-Rich Diboron Analogue of 1,3,5-Hexatriene.

Hermann A, Fantuzzi F, Arrowsmith M, Zorn T, Krummenacher I, Ritschel B, Radacki K, Engels B, Braunschweig H. Hermann A, et al. Among authors: engels b. Angew Chem Int Ed Engl. 2020 Sep 1;59(36):15717-15725. doi: 10.1002/anie.202006131. Epub 2020 Jul 1. Angew Chem Int Ed Engl. 2020. PMID: 32449598 Free PMC article.

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