Best‐practice DFT protocols for basic molecular computational chemistry M Bursch, JM Mewes, A Hansen, S Grimme
Angewandte Chemie International Edition 61 (42), e202205735, 2022
279 2022 Full selectivity control in cobalt (III)‐catalyzed C− H alkylations by switching of the C− H activation mechanism D Zell, M Bursch, V Müller, S Grimme, L Ackermann
Angewandte Chemie 129 (35), 10514-10518, 2017
249 2017 C–F/C–H functionalization by manganese (I) catalysis: expedient (per) fluoro-allylations and alkenylations D Zell, U Dhawa, V Müller, M Bursch, S Grimme, L Ackermann
Acs Catalysis 7 (6), 4209-4213, 2017
160 2017 Understanding and quantifying London dispersion effects in organometallic complexes M Bursch, E Caldeweyher, A Hansen, H Neugebauer, S Ehlert, S Grimme
Accounts of Chemical Research 52 (1), 258-266, 2018
123 2018 Mild Cobalt (III)‐Catalyzed Allylative C− F/C− H Functionalizations at Room Temperature D Zell, V Müller, U Dhawa, M Bursch, RR Presa, S Grimme, L Ackermann
Chemistry–A European Journal 23 (50), 12145-12148, 2017
98 2017 Structure optimisation of large transition‐metal complexes with extended tight‐binding methods M Bursch, H Neugebauer, S Grimme
Angewandte Chemie International Edition 58 (32), 11078-11087, 2019
95 2019 Exploration of the solid-state sorption properties of shape-persistent macrocyclic nanocarbons as bulk materials and small aggregates TA Schaub, EA Prantl, J Kohn, M Bursch, CR Marshall, EJ Leonhardt, ...
Journal of the American Chemical Society 142 (19), 8763-8775, 2020
90 2020 Assessing density functional theory for chemically relevant open-shell transition metal reactions LR Maurer, M Bursch, S Grimme, A Hansen
Journal of Chemical Theory and Computation 17 (10), 6134-6151, 2021
78 2021 Frustrated lewis pair catalyzed hydrogenation of amides: halides as active lewis base in the metal-free hydrogen activation NA Sitte, M Bursch, S Grimme, J Paradies
Journal of the American Chemical Society 141 (1), 159-162, 2018
71 2018 Semiautomated transition state localization for organometallic complexes with semiempirical quantum chemical methods S Dohm, M Bursch, A Hansen, S Grimme
Journal of Chemical Theory and Computation 16 (3), 2002-2012, 2020
68 2020 Theoretical study on conformational energies of transition metal complexes M Bursch, A Hansen, P Pracht, JT Kohn, S Grimme
Physical Chemistry Chemical Physics 23 (1), 287-299, 2021
62 2021 BNB-doped phenalenyls: modular synthesis, optoelectronic properties, and one-electron reduction AS Scholz, JG Massoth, M Bursch, JM Mewes, T Hetzke, B Wolf, M Bolte, ...
Journal of the American Chemical Society 142 (25), 11072-11083, 2020
59 2020 Benchmark study of electrochemical redox potentials calculated with semiempirical and DFT methods H Neugebauer, F Bohle, M Bursch, A Hansen, S Grimme
The Journal of Physical Chemistry A 124 (35), 7166-7176, 2020
57 2020 Electrophilic Phosphonium Cation‐Mediated Phosphane Oxide Reduction Using Oxalyl Chloride and Hydrogen AJ Stepen, M Bursch, S Grimme, DW Stephan, J Paradies
Angewandte Chemie International Edition 57 (46), 15253-15256, 2018
48 2018 Fast and reasonable geometry optimization of lanthanoid complexes with an extended tight binding quantum chemical method M Bursch, A Hansen, S Grimme
Inorganic chemistry 56 (20), 12485-12491, 2017
41 2017 Dispersion corrected r2SCAN based global hybrid functionals: r2SCANh, r2SCAN0, and r2SCAN50 M Bursch, H Neugebauer, S Ehlert, S Grimme
The Journal of Chemical Physics 156 (13), 2022
40 2022 Counterintuitive Interligand Angles in the Diaryls E{C6 H3 -2,6-(C6 H2 -2,4,6-i 3 )2 }2 (E = Ge, Sn, or Pb) and Related Species: The Role of London … ML McCrea-Hendrick, M Bursch, KL Gullett, LR Maurer, JC Fettinger, ...
Organometallics 37 (13), 2075-2085, 2018
38 2018 Efficient calculation of small molecule binding in metal–organic frameworks and porous organic cages S Spicher, M Bursch, S Grimme
The Journal of Physical Chemistry C 124 (50), 27529-27541, 2020
35 2020 Intermolecular Redox‐Neutral Amine C−H Functionalization Induced by the Strong Boron Lewis Acid B(C6 F5 )3 in the Frustrated Lewis Pair Regime GQ Chen, G Kehr, CG Daniliuc, M Bursch, S Grimme, G Erker
Chemistry–A European Journal 23 (19), 4723-4729, 2017
35 2017 Revealing weak spin-orbit coupling effects on charge carriers in a H Malissa, R Miller, DL Baird, S Jamali, G Joshi, M Bursch, S Grimme, ...
Physical Review B 97 (16), 161201, 2018
33 2018 