Stefan Grimme | Scholar Profiles and Rankings

Publications and Citation History

Publications based on Top Specialties

Types of Publication

Publications
Books
Patents
NIH/NSF

Add Delete
Fluorination/Dearomatization of C6 F5 Groups: An FLP Route to an Electrophilic Borane and Non‐Coordinating Anions (journal article) Kim, Hyehwang \| Mandal, Dipendu \| Ng, Joshua Kye Jin \| Qu, Zheng‐Wang \| Grimme, Stefan \| Stephan, Douglas W. Chemistry – A European Journal (2024). 10.1002/chem.202401776 Cite \| Source
Stereoconvergent Approach to the Enantioselective Construction of α ‐Quaternary Alcohols by Radical Epoxide Allylation (journal article) Höthker, Sebastian \| Plato, Annika \| Grimme, Stefan \| Qu, Zheng‐Wang \| Gansäuer, Andreas Angewandte Chemie International Edition (2024). 10.1002/anie.202405911 Cite \| Source
Stereoconvergent Approach to the Enantioselective Construction of α ‐Quaternary Alcohols by Radical Epoxide Allylation (journal article) Höthker, Sebastian \| Plato, Annika \| Grimme, Stefan \| Qu, Zheng‐Wang \| Gansäuer, Andreas Angewandte Chemie (2024). 10.1002/ange.202405911 Cite \| Source
Fluorescent Paracyclophanes: Unveiling Ultra‐Strong Binding with Cucurbit[8]uril in Aqueous Environments (journal article) Grimm, Laura Marie \| Wang, Yichuan \| Prabodh, Amrutha \| Barilli, Emma \| Spicher, Sebastian \| Hassan, Zahid \| Grimme, Stefan \| Bräse, Stefan \| Biedermann, Frank ChemistryEurope (2024). 10.1002/ceur.202400003 Cite \| Source
Mechanism of Alkaline Earth Metal Amide Catalyzed Hydrogenation of Challenging Alkenes and Arenes (journal article) Qu, Zheng-Wang \| Zhu, Hui \| Grimme, Stefan ChemSusChem (2024). 10.1002/cssc.202400754 Cite \| Source
The eXact integral simplified time-dependent density functional theory (XsTD-DFT) (journal article) de Wergifosse, Marc \| Grimme, Stefan The Journal of Chemical Physics, volume 160, issue 20 (2024). 10.1063/5.0206380 Cited by (1) \| Cite \| Source
The p-block challenge: assessing quantum chemistry methods for inorganic heterocycle dimerizations (journal article) Gasevic, Thomas \| Bursch, Markus \| Ma, Qianli \| Grimme, Stefan \| Werner, Hans-Joachim \| Hansen, Andreas Physical Chemistry Chemical Physics, volume 26, issue 18, pages 13884-13908 (2024). 10.1039/D3CP06217A Cite \| Source
Structural flexibility of favipiravir and its structural analogues in solutions: experimental and computational insight (journal article) Gerasimova, Tatiana P. \| Zagidullin, Almaz A. \| Nikolaeva, Anastasiia N. \| Fayzullin, Robert R. \| Saitova, Aliya M. \| Miluykov, Vasili A. \| Grimme, Stefan \| Katsyuba, Sergey A. Organic & Biomolecular Chemistry, volume 22, issue 18, pages 3668-3683 (2024). 10.1039/D4OB00404C Cite \| Source
mcGFN-FF: an accurate force field for optimization and energetic screening of molecular crystals (journal article) Grimme, Stefan \| Rose, Thomas Zeitschrift für Naturforschung B, volume 79, issue 4, pages 191-200 (2024). 10.1515/znb-2023-0088 Cite \| Source
CREST—A program for the exploration of low-energy molecular chemical space (journal article) Pracht, Philipp \| Grimme, Stefan \| Bannwarth, Christoph \| Bohle, Fabian \| Ehlert, Sebastian \| Feldmann, Gereon \| Gorges, Johannes \| Müller, Marcel \| Neudecker, Tim \| Plett, Christoph \| ... \| Zeller, Felix The Journal of Chemical Physics, volume 160, issue 11 (2024). 10.1063/5.0197592 Cited by (12) \| Cite \| Source
Benchmark Study on the Calculation of207 Pb NMR Chemical Shifts (journal article) Gasevic, Thomas \| Kleine Büning, Julius B. \| Grimme, Stefan \| Bursch, Markus Inorganic Chemistry, volume 63, issue 11, pages 5052-5064 (2024). 10.1021/acs.inorgchem.3c04539 Cited by (1) \| Cite \| Source
Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules (journal article) Plett, Christoph \| Grimme, Stefan \| Hansen, Andreas Journal of Computational Chemistry, volume 45, issue 7, pages 419-429 (2024). 10.1002/jcc.27248 Cited by (4) \| Cite \| Source
Improving Quantum Chemical Solvation Models by Dynamic Radii Adjustment for Continuum Solvation (DRACO) (journal article) Plett, Christoph \| Stahn, Marcel \| Bursch, Markus \| Mewes, Jan-Michael \| Grimme, Stefan The Journal of Physical Chemistry Letters, volume 15, issue 9, pages 2462-2469 (2024). 10.1021/acs.jpclett.3c03551 Cited by (6) \| Cite \| Source
Reactivity of Frustrated Lewis Pair: Carbocation versus Radical Intermediates (journal article) Qu, Zheng‐Wang \| Zhu, Hui \| Grimme, Stefan Chemistry – A European Journal, volume 30, issue 11 (2024). 10.1002/chem.202303901 Cited by (1) \| Cite \| Source
Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set (journal article) Hölzer, Christian \| Gordiy, Igor \| Grimme, Stefan \| Bursch, Markus Journal of Chemical Information and Modeling, volume 64, issue 3, pages 825-836 (2024). 10.1021/acs.jcim.3c01832 Cited by (2) \| Cite \| Source
Flexible Phenanthracene Nanotubes for Explosive Detection (journal article) Rickert, Simon C. \| Luo, Shao-Xiong Lennon \| Bahr, Joshua \| Kohn, Julia \| Xue, Mantian \| Hansen, Andreas \| Grimme, Stefan \| Jester, Stefan-S. \| Swager, Timothy M. \| Höger, Sigurd Journal of the American Chemical Society, volume 146, issue 5, pages 2986-2996 (2024). 10.1021/jacs.3c08131 Cited by (1) \| Cite \| Source
Machine learning-based correction for spin–orbit coupling effects in NMR chemical shift calculations (journal article) Kleine Büning, Julius B. \| Grimme, Stefan \| Bursch, Markus Physical Chemistry Chemical Physics, volume 26, issue 6, pages 4870-4884 (2024). 10.1039/D3CP05556F Cited by (1) \| Cite \| Source
Confined Lewis Pairs: Investigation of the X− →Si20 Interaction in Halogen‐Encapsulating Silafulleranes (journal article) Gasevic, Thomas \| Bamberg, Marcel \| Wicke, Julius \| Bolte, Michael \| Virovets, Alexander \| Lerner, Hans‐Wolfram \| Grimme, Stefan \| Hansen, Andreas \| Wagner, Matthias \| Bursch, Markus Angewandte Chemie, volume 136, issue 6 (2024). 10.1002/ange.202314238 Cite \| Source
Confined Lewis Pairs: Investigation of the X− →Si20 Interaction in Halogen‐Encapsulating Silafulleranes (journal article) Gasevic, Thomas \| Bamberg, Marcel \| Wicke, Julius \| Bolte, Michael \| Virovets, Alexander \| Lerner, Hans‐Wolfram \| Grimme, Stefan \| Hansen, Andreas \| Wagner, Matthias \| Bursch, Markus Angewandte Chemie International Edition, volume 63, issue 6 (2024). 10.1002/anie.202314238 Cited by (1) \| Cite \| Source
Modern semiempirical electronic structure methods (journal article) Dral, Pavlo O. \| Hourahine, Ben \| Grimme, Stefan The Journal of Chemical Physics, volume 160, issue 4 (2024). 10.1063/5.0196138 Cited by (2) \| Cite \| Source