Grimme S - Search Results

1

Modeling of spin-spin distance distributions for nitroxide labeled biomacromolecules.

Spicher S, Abdullin D, Grimme S, Schiemann O. Spicher S, et al. Among authors: grimme s. Phys Chem Chem Phys. 2020 Nov 4;22(42):24282-24290. doi: 10.1039/d0cp04920d. Phys Chem Chem Phys. 2020. PMID: 33107523

2

Performance of dispersion-corrected density functional theory for the interactions in ionic liquids.

Grimme S, Hujo W, Kirchner B. Grimme S, et al. Phys Chem Chem Phys. 2012 Apr 14;14(14):4875-83. doi: 10.1039/c2cp24096c. Epub 2012 Feb 29. Phys Chem Chem Phys. 2012. PMID: 22378355

3

Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase.

Grimme S, Steinmetz M. Grimme S, et al. Phys Chem Chem Phys. 2013 Oct 14;15(38):16031-42. doi: 10.1039/c3cp52293h. Epub 2013 Aug 21. Phys Chem Chem Phys. 2013. PMID: 23963317

4

Excited states using the simplified Tamm-Dancoff-Approach for range-separated hybrid density functionals: development and application.

Risthaus T, Hansen A, Grimme S. Risthaus T, et al. Among authors: grimme s. Phys Chem Chem Phys. 2014 Jul 28;16(28):14408-19. doi: 10.1039/c3cp54517b. Phys Chem Chem Phys. 2014. PMID: 24356212

The recently introduced sTDA methodology [S. Grimme, J. Chem. Phys., 2013, 138, 244104] to compute excitation spectra of huge molecular systems is extended to range-separated hybrid (RSH) density functionals. ...

The recently introduced sTDA methodology [S. Grimme, J. Chem. Phys., 2013, 138, 244104] to compute excitation spectra of huge …

5

A computationally efficient double hybrid density functional based on the random phase approximation.

Grimme S, Steinmetz M. Grimme S, et al. Phys Chem Chem Phys. 2016 Aug 3;18(31):20926-37. doi: 10.1039/c5cp06600j. Phys Chem Chem Phys. 2016. PMID: 26695184

6

Highly Active Titanocene Catalysts for Epoxide Hydrosilylation: Synthesis, Theory, Kinetics, EPR Spectroscopy.

Henriques DS, Zimmer K, Klare S, Meyer A, Rojo-Wiechel E, Bauer M, Sure R, Grimme S, Schiemann O, Flowers RA 2nd, Gansäuer A. Henriques DS, et al. Among authors: grimme s. Angew Chem Int Ed Engl. 2016 Jun 27;55(27):7671-5. doi: 10.1002/anie.201601242. Epub 2016 Apr 29. Angew Chem Int Ed Engl. 2016. PMID: 27125466

7

Screened exchange hybrid density functional for accurate and efficient structures and interaction energies.

Brandenburg JG, Caldeweyher E, Grimme S. Brandenburg JG, et al. Among authors: grimme s. Phys Chem Chem Phys. 2016 Jun 21;18(23):15519-23. doi: 10.1039/c6cp01697a. Epub 2016 May 31. Phys Chem Chem Phys. 2016. PMID: 27240749

We extend the recently introduced PBEh-3c global hybrid density functional [S. Grimme et al., J. Chem. Phys., 2015, 143, 054107] by a screened Fock exchange variant based on the Henderson-Janesko-Scuseria exchange hole model. ...

We extend the recently introduced PBEh-3c global hybrid density functional [S. Grimme et al., J. Chem. Phys., 2015, 143, 05410 …

8

Design, Synthesis, EPR-Studies and Conformational Bias of Novel Spin-Labeled DCC-Analogues for the Highly Regioselective Labeling of Aliphatic and Aromatic Carboxylic Acids.

Gölz JP, NejatyJahromy Y, Bauer M, Muhammad A, Schnakenburg G, Grimme S, Schiemann O, Menche D. Gölz JP, et al. Among authors: grimme s. Chemistry. 2016 Jul 4;22(28):9591-8. doi: 10.1002/chem.201600528. Epub 2016 Jun 7. Chemistry. 2016. PMID: 27272435

9

Synthesis and Rearrangement of P-Nitroxyl-Substituted P(III) and P(V) Phosphanes: A Combined Experimental and Theoretical Case Study.

Heurich T, Qu ZW, Nožinović S, Schnakenburg G, Matsuoka H, Grimme S, Schiemann O, Streubel R. Heurich T, et al. Among authors: grimme s. Chemistry. 2016 Jul 11;22(29):10102-10. doi: 10.1002/chem.201504900. Epub 2016 Jun 10. Chemistry. 2016. PMID: 27283725

10

Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet-Triplet Emitters for Organic Light-Emitting Diodes.

Ratzke W, Schmitt L, Matsuoka H, Bannwarth C, Retegan M, Bange S, Klemm P, Neese F, Grimme S, Schiemann O, Lupton JM, Höger S. Ratzke W, et al. Among authors: grimme s. J Phys Chem Lett. 2016 Nov 17;7(22):4802-4808. doi: 10.1021/acs.jpclett.6b01907. Epub 2016 Nov 11. J Phys Chem Lett. 2016. PMID: 27788014

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