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The p-block challenge: assessing quantum chemistry methods for inorganic heterocycle dimerizations.
Phys Chem Chem Phys. 2024 May 8;26(18):13884-13908. doi: 10.1039/d3cp06217a.
Phys Chem Chem Phys. 2024.
PMID: 38661329
Benchmark Study on the Calculation of 207Pb NMR Chemical Shifts.
Gasevic T, Kleine Büning JB, Grimme S, Bursch M.
Gasevic T, et al.
Inorg Chem. 2024 Mar 18;63(11):5052-5064. doi: 10.1021/acs.inorgchem.3c04539. Epub 2024 Mar 6.
Inorg Chem. 2024.
PMID: 38446045
Free PMC article.
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Confined Lewis Pairs: Investigation of the X- →Si20 Interaction in Halogen-Encapsulating Silafulleranes.
Gasevic T, Bamberg M, Wicke J, Bolte M, Virovets A, Lerner HW, Grimme S, Hansen A, Wagner M, Bursch M.
Gasevic T, et al.
Angew Chem Int Ed Engl. 2024 Feb 5;63(6):e202314238. doi: 10.1002/anie.202314238. Epub 2024 Jan 2.
Angew Chem Int Ed Engl. 2024.
PMID: 38059423
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Brominated [20]silafulleranes: pushing the limits of steric loading.
Bamberg M, Gasevic T, Bolte M, Virovets A, Lerner HW, Grimme S, Bursch M, Wagner M.
Bamberg M, et al. Among authors: gasevic t.
Chem Commun (Camb). 2023 Jun 13;59(48):7459-7462. doi: 10.1039/d3cc02142d.
Chem Commun (Camb). 2023.
PMID: 37254708
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Regioselective Derivatization of Silylated [20]Silafulleranes.
Bamberg M, Gasevic T, Bolte M, Virovets A, Lerner HW, Grimme S, Bursch M, Wagner M.
Bamberg M, et al. Among authors: gasevic t.
J Am Chem Soc. 2023 May 24;145(20):11440-11448. doi: 10.1021/jacs.3c03270. Epub 2023 May 12.
J Am Chem Soc. 2023.
PMID: 37171917
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Optimization of the r2SCAN-3c Composite Electronic-Structure Method for Use with Slater-Type Orbital Basis Sets.
Gasevic T, Stückrath JB, Grimme S, Bursch M.
Gasevic T, et al.
J Phys Chem A. 2022 Jun 16;126(23):3826-3838. doi: 10.1021/acs.jpca.2c02951. Epub 2022 Jun 2.
J Phys Chem A. 2022.
PMID: 35654439
Free PMC article.
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Benchmark Study on the Calculation of 119Sn NMR Chemical Shifts.
Stückrath JB, Gasevic T, Bursch M, Grimme S.
Stückrath JB, et al. Among authors: gasevic t.
Inorg Chem. 2022 Mar 7;61(9):3903-3917. doi: 10.1021/acs.inorgchem.1c03453. Epub 2022 Feb 18.
Inorg Chem. 2022.
PMID: 35180346
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Comprehensive Benchmark Study on the Calculation of 29Si NMR Chemical Shifts.
Bursch M, Gasevic T, Stückrath JB, Grimme S.
Bursch M, et al. Among authors: gasevic t.
Inorg Chem. 2021 Jan 4;60(1):272-285. doi: 10.1021/acs.inorgchem.0c02907. Epub 2020 Dec 15.
Inorg Chem. 2021.
PMID: 33322898
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