Stefan Grimme - Publications

Affiliations: 
Chemistry University of Muenster, Germany, Münster, Nordrhein-Westfalen, Germany 

117 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Wu Q, Roy A, Irran E, Qu ZW, Grimme S, Klare H, Oestreich M. Catalytic Difunctionalization of Unactivated Alkenes with Unreactive Hexamethyldisilane through Regeneration of Silylium Ions. Angewandte Chemie (International Ed. in English). PMID 31566863 DOI: 10.1002/anie.201911282  0.84
2019 Queen JD, Bursch M, Seibert J, Maurer LR, Ellis BD, Fettinger JC, Grimme S, Power PP. Isolation and Computational Studies of a Series of Terphenyl Substituted Diplumbynes with Ligand Dependent Lead-Lead Multiple-Bonding Character. Journal of the American Chemical Society. PMID 31390863 DOI: 10.1021/jacs.9b07072  0.68
2019 Qu ZW, Zhu H, Grimme S. Acylation Reactions of Dibenzo-7-phosphanorbornadiene: DFT Mechanistic Insights. Chemistryopen. 8: 807-810. PMID 31293872 DOI: 10.1002/open.201900176  0.84
2019 Bursch M, Neugebauer H, Grimme S. Structure Optimisation of large Transition Metal Complexes with extended Tight-Binding Methods. Angewandte Chemie (International Ed. in English). PMID 31141262 DOI: 10.1002/anie.201904021  0.68
2019 Caldeweyher E, Ehlert S, Hansen A, Neugebauer H, Spicher S, Bannwarth C, Grimme S. A generally applicable atomic-charge dependent London dispersion correction. The Journal of Chemical Physics. 150: 154122. PMID 31005066 DOI: 10.1063/1.5090222  0.4
2019 Qu ZW, Zhu H, Grimme S. Reduction of Phosphine Oxide Using Chlorination Reagents and Dihydrogen: DFT Mechanistic Insights. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30758069 DOI: 10.1002/chem.201900379  0.84
2019 Baskin M, Zhu H, Qu ZW, Chill JH, Grimme S, Maayan G. Folding of unstructured peptoids and formation of hetero-bimetallic peptoid complexes upon side-chain-to-metal coordination. Chemical Science. 10: 620-632. PMID 30713653 DOI: 10.1039/c8sc03616k  0.84
2019 Gunasekara T, Abramo GP, Hansen A, Neugebauer H, Bursch M, Grimme S, Norton JR. TEMPO-Mediated Catalysis of the Sterically Hindered Hydrogen Atom Transfer Reaction between (CPh)Cr(CO)H and a Trityl Radical. Journal of the American Chemical Society. PMID 30669845 DOI: 10.1021/jacs.8b12892  0.68
2018 Bursch M, Caldeweyher E, Hansen A, Neugebauer H, Ehlert S, Grimme S. Understanding and Quantifying London Dispersion Effects in Organometallic Complexes. Accounts of Chemical Research. PMID 30586286 DOI: 10.1021/acs.accounts.8b00505  0.68
2018 Sitte N, Bursch M, Grimme S, Paradies JHH. Frustrated Lewis pair catalyzed hydrogenation of amides: halides as active Lewis base in the metal-free hydrogen activation. Journal of the American Chemical Society. PMID 30541278 DOI: 10.1021/jacs.8b12997  0.68
2018 Erker G, Jie X, Daniliuc CG, Knitsch R, Hansen MR, Eckert H, Ehlert S, Grimme S, Kehr G. Remarkable Aggregation Behavior of a Six-membered Cyclic Frustrated Phosphane/Borane Lewis Pair: Formation of a Supramolecular Cyclooctameric Macrocyclic Ring System. Angewandte Chemie (International Ed. in English). PMID 30452100 DOI: 10.1002/anie.201811873  0.6
2018 Perlt E, Ray P, Hansen A, Malberg F, Grimme S, Kirchner B. Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies. The Journal of Chemical Physics. 148: 193835. PMID 30307237 DOI: 10.1063/1.5013122  0.4
2018 Maier AFG, Tussing S, Zhu H, Wicker G, Tzvetkova P, Flörke U, Daniliuc CG, Grimme S, Paradies JHH. Borane-catalyzed synthesis of quinolines bearing tetrasubstituted stereocenters by hydride abstraction-induced electrocyclization. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30230618 DOI: 10.1002/chem.201804777  0.68
2018 Stepen AJ, Bursch M, Grimme S, Stephan DW, Paradies JHH. Electrophilic phosphonium cation-mediated phosphane oxide reduction using oxalyl chloride and hydrogen. Angewandte Chemie (International Ed. in English). PMID 30230149 DOI: 10.1002/anie.201809275  0.68
2018 Zhang X, Li W, Feng L, Chen X, Hansen A, Grimme S, Fortier S, Sergentu DC, Duignan TJ, Autschbach J, Wang S, Wang Y, Velkos G, Popov AA, Aghdassi N, et al. A diuranium carbide cluster stabilized inside a C fullerene cage. Nature Communications. 9: 2753. PMID 30013067 DOI: 10.1038/s41467-018-05210-8  0.4
2018 Georg I, Teichmann J, Bursch M, Tillmann J, Endeward B, Bolte M, Lerner HW, Grimme S, Wagner M. Exhaustively Trichlorosilylated C and C Building Blocks: Beyond the Müller-Rochow Direct Process. Journal of the American Chemical Society. PMID 29985607 DOI: 10.1021/jacs.8b05950  0.68
2018 Wang L, Kehr G, Daniliuc CG, Brinkkötter M, Wiegand T, Wübker AL, Eckert H, Liu L, Brandenburg JG, Grimme S, Erker G. Solid state frustrated Lewis pair chemistry. Chemical Science. 9: 4859-4865. PMID 29910938 DOI: 10.1039/c8sc01089g  0.6
2018 Hahn R, Bohle F, Kotte S, Keller TJ, Jester SS, Hansen A, Grimme S, Esser B. Donor-acceptor interactions between cyclic trinuclear pyridinate gold(i)-complexes and electron-poor guests: nature and energetics of guest-binding and templating on graphite. Chemical Science. 9: 3477-3483. PMID 29780477 DOI: 10.1039/c7sc05355j  0.4
2018 Omann L, Qu ZW, Irran E, Klare H, Grimme S, Oestreich M. Electrophilic Formylation of Arenes by Silylium Ion-Mediated Activation of Carbon Monoxide. Angewandte Chemie (International Ed. in English). PMID 29741219 DOI: 10.1002/anie.201803181  0.84
2018 Wang L, Dong S, Daniliuc CG, Liu L, Grimme S, Knitsch R, Eckert H, Hansen MR, Kehr G, Erker G. Formation of macrocyclic ring systems by carbonylation of trifunctional P/B/B frustrated Lewis pairs. Chemical Science. 9: 1544-1550. PMID 29675199 DOI: 10.1039/c7sc04394e  0.6
2018 Dohm S, Hansen A, Steinmetz M, Grimme S, Checinski MP. Comprehensive thermochemical benchmark set of realistic closed-shell metal organic reactions. Journal of Chemical Theory and Computation. PMID 29565586 DOI: 10.1021/acs.jctc.7b01183  0.4
2018 Brandenburg JG, Bannwarth C, Hansen A, Grimme S. B97-3c: A revised low-cost variant of the B97-D density functional method. The Journal of Chemical Physics. 148: 064104. PMID 29448802 DOI: 10.1063/1.5012601  0.4
2018 Gottschalk HC, Poblotzki A, Suhm MA, Al-Mogren MM, Antony J, Auer AA, Baptista L, Benoit DM, Bistoni G, Bohle F, Dahmani R, Firaha D, Grimme S, Hansen A, Harding ME, et al. The furan microsolvation blind challenge for quantum chemical methods: First steps. The Journal of Chemical Physics. 148: 014301. PMID 29306273 DOI: 10.1063/1.5009011  0.4
2017 Assaf KI, Florea M, Antony J, Henriksen NM, Yin J, Hansen A, Qu ZW, Sure R, Klapstein D, Gilson MK, Grimme S, Nau WM. The HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host-Guest Binding of Hydrocarbons to Cucurbiturils Allowing Explicit Evaluation of Guest Hydration Free Energy Contributions. The Journal of Physical Chemistry. B. PMID 29140701 DOI: 10.1021/acs.jpcb.7b09175  0.84
2017 Mallov I, Ruddy A, Zhu H, Grimme S, Stephan DW. C-F Bond Activation by Silylium Cation/Phosphine Frustrated Lewis Pairs: Mono-Hydrodefluorination of PhCF3, PhCF2H and Ph2CF2. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29116666 DOI: 10.1002/chem.201705276  0.68
2017 Goerigk L, Hansen A, Bauer C, Ehrlich S, Najibi A, Grimme S. A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions. Physical Chemistry Chemical Physics : Pccp. PMID 29110012 DOI: 10.1039/c7cp04913g  1
2017 Tang C, Liang Q, Jupp A, Johnstone T, Neu R, Song D, Grimme S, Stephan DW. 1,1-Hydroboration and Borane Adduct of Diphenyldiazomethane: A Prelude to FLP-N2 Chemistry? Angewandte Chemie (International Ed. in English). PMID 29108092 DOI: 10.1002/anie.201710337  0.68
2017 Grimme S, Bannwarth C, Caldeweyher E, Pisarek J, Hansen A. A general intermolecular force field based on tight-binding quantum chemical calculations. The Journal of Chemical Physics. 147: 161708. PMID 29096497 DOI: 10.1063/1.4991798  0.4
2017 Bursch M, Hansen A, Grimme S. Fast and Reasonable Geometry Optimization of Lanthanoid Complexes with an Extended Tight Binding Quantum Chemical Method. Inorganic Chemistry. PMID 28981275 DOI: 10.1021/acs.inorgchem.7b01950  0.68
2017 Grimme S, Bannwarth C, Dohm S, Hansen A, Pisarek J, Pracht P, Seibert J, Neese F. Fully automated quantum chemistry based computation of spin-spin coupled nuclear magnetic resonance spectra for molecules. Angewandte Chemie (International Ed. in English). PMID 28906074 DOI: 10.1002/anie.201708266  0.4
2017 Gansäuer A, Zhang YQ, Vogelsang E, Qu ZW, Grimme S. Titanocene-Catalyzed Radical Opening of N-Acylated Aziridines. Angewandte Chemie (International Ed. in English). PMID 28833905 DOI: 10.1002/anie.201707673  0.84
2017 Tsao FA, Sathaseevan A, Zhu H, Grimme S, Erker G, Stephan DW. Stoichiometric and catalytic isomerization of alkenylboranes using bulky Lewis bases. Chemical Communications (Cambridge, England). PMID 28795707 DOI: 10.1039/c7cc04904h  0.68
2017 Liu L, Brandenburg JG, Grimme S. On the hydrogen activation by frustrated Lewis pairs in the solid state: benchmark studies and theoretical insights. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 375. PMID 28739964 DOI: 10.1098/rsta.2017.0006  0.56
2017 Zell D, Müller V, Dhawa U, Bursch M, Presa R, Grimme S, Ackermann L. Mild Cobalt(III)-Catalyzed Allylative C-F/C-H Functionalizations at Room Temperature. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28675487 DOI: 10.1002/chem.201702528  0.68
2017 Zell D, Bursch M, Müller V, Grimme S, Ackermann L. Switch of C-H Activation Mechanism for Full Selectivity Control in Cobalt(III)-Catalyzed C-H Alkylations. Angewandte Chemie (International Ed. in English). PMID 28636265 DOI: 10.1002/anie.201704196  0.68
2017 Werlé C, Dohm S, Bailly C, Karmazin L, Ricard L, Sieffert N, Pfeffer M, Hansen A, Grimme S, Djukic JP. trans-cis C-Pd-C rearrangement in hemichelates. Dalton Transactions (Cambridge, England : 2003). PMID 28574552 DOI: 10.1039/c7dt00872d  0.4
2017 Mitra R, Zhu H, Grimme S, Niemeyer J. Functional Mechanically Interlocked Molecules: Asymmetric Organocatalysis with a Catenated Bifunctional Brønsted Acid. Angewandte Chemie (International Ed. in English). PMID 28574220 DOI: 10.1002/anie.201704647  0.68
2017 Sure R, Hansen A, Schwerdtfeger P, Grimme S. Comprehensive theoretical study of all 1812 C60 isomers. Physical Chemistry Chemical Physics : Pccp. 19: 14296-14305. PMID 28537281 DOI: 10.1039/c7cp00735c  0.4
2017 Engeser M, Mundt C, Bauer C, Grimme S. N-Methylimidazolidin-4-one Organocatalysts: Gas-phase Fragmentations of Radical Cations by Experiment and Theory. Journal of Mass Spectrometry : Jms. PMID 28485047 DOI: 10.1002/jms.3948  0.4
2017 Jian Z, Kehr G, Daniliuc CG, Wibbeling B, Wiegand T, Siedow M, Eckert H, Grimme S, Erker G, Bursch M. CO-Reduction Chemistry: Reaction of a CO-Derived Formylhydridoborate with Carbon Monoxide, with Carbon Dioxide and with Dihydrogen. Journal of the American Chemical Society. PMID 28407466 DOI: 10.1021/jacs.7b02548  0.68
2017 Bamford KL, Longobardi LE, Liu L, Grimme S, Stephan DW. FLP reduction and hydroboration of phenanthrene o-iminoquinones and α-diimines. Dalton Transactions (Cambridge, England : 2003). PMID 28382362 DOI: 10.1039/c7dt01024a  0.68
2017 Teichmann J, Bursch M, Köstler B, Bolte M, Lerner HW, Grimme S, Wagner M. Trapping Experiments on a Trichlorosilanide Anion: a Key Intermediate of Halogenosilane Chemistry. Inorganic Chemistry. PMID 28318239 DOI: 10.1021/acs.inorgchem.7b00216  0.68
2017 Erker G, Chen GQ, Kehr G, Daniliuc CG, Bursch M, Grimme S. Intermolecular Redox-Neutral Amine C-H Functionalization Induced by the Strong Boron Lewis Acid B(C6F5)3 in the Frustrated Lewis Pair Regime. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28164392 DOI: 10.1002/chem.201700477  0.68
2017 Ehrlich S, Göller AH, Grimme S. Towards full Quantum-Mechanics-based Protein-Ligand Binding Affinities. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 18: 898-905. PMID 28133881 DOI: 10.1002/cphc.201700082  0.48
2016 Longobardi LE, Zatsepin P, Korol R, Liu L, Grimme S, Stephan DW. Reactions of Boron-Derived Radicals with Nucleophiles. Journal of the American Chemical Society. PMID 28026172 DOI: 10.1021/jacs.6b11190  0.68
2016 Ye KY, Bursch M, Qu ZW, Daniliuc CG, Grimme S, Kehr G, Erker G. Reversible formylborane/SO2 coupling at a frustrated Lewis pair framework. Chemical Communications (Cambridge, England). PMID 27990539 DOI: 10.1039/c6cc07071j  0.84
2016 Bauer CA, Hansen A, Grimme S. The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27906486 DOI: 10.1002/chem.201604682  0.4
2016 Studer A, Tebben L, Mück-Lichtenfeld C, Fernández G, Grimme S. From Additivity to Cooperativity in Chemistry - Can Cooperativity be Measured? Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27874966 DOI: 10.1002/chem.201604651  0.72
2016 Frömel S, Daniliuc CG, Bannwarth C, Grimme S, Bussmann K, Kehr G, Erker G. Indirect synthesis of a pair of formal methane activation products at a phosphane/borane frustrated Lewis pair. Dalton Transactions (Cambridge, England : 2003). PMID 27872934 DOI: 10.1039/c6dt04206f  0.6
2016 Xue W, Qu ZW, Grimme S, Oestreich M. Copper-Catalyzed Cross-Coupling of Silicon Pronucleophiles with Unactivated Alkyl Electrophiles Coupled with Radical Cyclization. Journal of the American Chemical Society. PMID 27744687 DOI: 10.1021/jacs.6b09596  0.84
2016 Heurich T, Nesterov V, Schnakenburg G, Qu ZW, Grimme S, Hazin K, Gates DP, Engeser M, Streubel R. Strong Evidence of a Phosphanoxyl Complex: Formation, Bonding, and Reactivity of Ligated Phosphorus Analogues of Nitroxides. Angewandte Chemie (International Ed. in English). PMID 27735139 DOI: 10.1002/anie.201608169  0.84
2016 Tsao FA, Waked AE, Cao L, Hofmann J, Liu L, Grimme S, Stephan DW. S(vi) Lewis acids: fluorosulfoxonium cations. Chemical Communications (Cambridge, England). PMID 27711343 DOI: 10.1039/c6cc06929k  0.68
2016 Maier AF, Tussing S, Schneider T, Flörke U, Qu ZW, Grimme S, Paradies J. Frustrated Lewis Pair Catalyzed Dehydrogenative Oxidation of Indolines and Other Heterocycles. Angewandte Chemie (International Ed. in English). PMID 27594431 DOI: 10.1002/anie.201606426  0.84
2016 Brandenburg JG, Grimme S. Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 72: 502-13. PMID 27484372 DOI: 10.1107/S2052520616007885  0.84
2016 Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, ... ... Grimme S, et al. Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 72: 439-59. PMID 27484368 DOI: 10.1107/S2052520616007447  0.84
2016 Kehr GJ, Erker G, Grimme S, Liu L, Daniliuc C, Bergander K, Özgün T. A Frustrated Phosphane/Borane Lewis Pair and Hydrogen: A Kinetic Study. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27355568 DOI: 10.1002/chem.201603050  0.6
2016 Ye KY, Kehr G, Daniliuc CG, Liu L, Grimme S, Erker G. Coupling of Carbon Monoxide with Nitrogen Monoxide at a Frustrated Lewis Pair Template. Angewandte Chemie (International Ed. in English). PMID 27328914 DOI: 10.1002/anie.201603760  0.6
2016 Lefranc A, Qu ZW, Grimme S, Oestreich M. Hydrogenation and Transfer Hydrogenation Promoted by Tethered Ru-S Complexes: From Cooperative Dihydrogen Activation to Hydride Abstraction/Proton Release from Dihydrogen Surrogates. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27311877 DOI: 10.1002/chem.201600386  0.84
2016 Sure R, Brandenburg JG, Grimme S. Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources. Chemistryopen. 5: 94-109. PMID 27308221 DOI: 10.1002/open.201500192  0.84
2016 Heurich T, Qu ZW, Nožinović S, Schnakenburg G, Matsuoka H, Grimme S, Schiemann O, Streubel R. Synthesis and Rearrangement of P-Nitroxyl-Substituted P(III) and P(V) Phosphanes: A Combined Experimental and Theoretical Case Study. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27283725 DOI: 10.1002/chem.201504900  0.84
2016 Brandenburg JG, Caldeweyher E, Grimme S. Screened exchange hybrid density functional for accurate and efficient structures and interaction energies. Physical Chemistry Chemical Physics : Pccp. 18: 15519-23. PMID 27240749 DOI: 10.1039/c6cp01697a  0.84
2016 Kehr GJ, Erker G, Grimme S, Daniliuc C, Wang X, Tao X. Rapid Dihydrogen Cleavage by Persistent Nitroxide Radicals under Frustrated Lewis Pair Conditions. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27189745 DOI: 10.1002/chem.201602058  0.6
2016 Bauer CA, Grimme S. How to Compute Electron Ionization Mass Spectra from First Principles. The Journal of Physical Chemistry. A. PMID 27139033 DOI: 10.1021/acs.jpca.6b02907  0.84
2016 Henriques DS, Zimmer K, Klare S, Meyer A, Rojo-Wiechel E, Bauer M, Sure R, Grimme S, Schiemann O, Flowers RA, Gansäuer A. Highly Active Titanocene Catalysts for Epoxide Hydrosilylation: Synthesis, Theory, Kinetics, EPR Spectroscopy. Angewandte Chemie (International Ed. in English). PMID 27125466 DOI: 10.1002/anie.201601242  0.84
2016 Grimme S, Hansen A, Brandenburg JG, Bannwarth C. Dispersion-Corrected Mean-Field Electronic Structure Methods. Chemical Reviews. 116: 5105-54. PMID 27077966 DOI: 10.1021/acs.chemrev.5b00533  0.84
2016 Wang T, Liu L, Grimme S, Daniliuc CG, Kehr G, Erker G. Cyclic Amine/Borane Lewis Pairs by the Reaction of N,N-Diallylaniline with Lancaster's H2 B-C6 F5 Reagent. Chemistry, An Asian Journal. PMID 27010508 DOI: 10.1002/asia.201600060  0.6
2016 Özgün T, Ye KY, Daniliuc CG, Wibbeling B, Liu L, Grimme S, Kehr G, Erker G. Why Does the Intramolecular Trimethylene-Bridged Frustrated Lewis Pair Mes2 PCH2 CH2 CH2 B(C6 F5 )2 Not Activate Dihydrogen? Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26999779 DOI: 10.1002/chem.201505200  0.6
2016 Wang T, Kehr G, Daniliuc CG, Erker G, Grimme S, Liu L. Selective Oxidation of an Active Intramolecular Amine/Borane Frustrated Lewis Pair with Dioxygen. Journal of the American Chemical Society. PMID 26998670 DOI: 10.1021/jacs.6b00325  0.6
2016 Tamke S, Qu ZW, Sitte NA, Flörke U, Grimme S, Paradies J. Frustrated Lewis Pair-Catalyzed Cycloisomerization of 1,5-Enynes via a 5-endo-dig Cyclization/Protodeborylation Sequence. Angewandte Chemie (International Ed. in English). PMID 26939012 DOI: 10.1002/anie.201511921  0.84
2016 Longobardi LE, Liu L, Grimme S, Stephan DW. Stable Borocyclic Radicals via Frustrated Lewis Pair Hydrogenations. Journal of the American Chemical Society. PMID 26846796 DOI: 10.1021/jacs.5b12823  0.84
2015 Zhang YQ, Jakoby V, Stainer K, Schmer A, Klare S, Bauer M, Grimme S, Cuerva JM, Gansäuer A. Amide-Substituted Titanocenes in Hydrogen-Atom Transfer Catalysis. Angewandte Chemie (International Ed. in English). PMID 26636435 DOI: 10.1002/anie.201509548  0.84
2015 Honacker C, Qu ZW, Tannert J, Layh M, Hepp A, Grimme S, Uhl W. Functionalized alkynyl-chlorogermanes: hydrometallation, Ge-Cl bond activation, Ge-H bond formation and chlorine-tert-butyl exchange via a transient germyl cation. Dalton Transactions (Cambridge, England : 2003). PMID 26610394 DOI: 10.1039/c5dt03918e  0.84
2015 Qu ZW, Hansen A, Grimme S. Co-C Bond Dissociation Energies in Cobalamin Derivatives and Dispersion Effects: Anomaly or Just Challenging? Journal of Chemical Theory and Computation. 11: 1037-45. PMID 26579755 DOI: 10.1021/acs.jctc.5b00007  0.84
2015 Kruse H, Mladek A, Gkionis K, Hansen A, Grimme S, Sponer J. Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit. Journal of Chemical Theory and Computation. 11: 4972-91. PMID 26574283 DOI: 10.1021/acs.jctc.5b00515  0.84
2015 Tsao FA, Cao L, Grimme S, Stephan DW. Double FLP-Alkyne Exchange Reactions: A Facile Route to Te/B Heterocycles. Journal of the American Chemical Society. 137: 13264-7. PMID 26447492 DOI: 10.1021/jacs.5b09526  0.84
2015 Chatterjee I, Qu ZW, Grimme S, Oestreich M. B(C6 F5 )3 -Catalyzed Transfer of Dihydrogen from One Unsaturated Hydrocarbon to Another. Angewandte Chemie (International Ed. in English). 54: 12158-62. PMID 26418183 DOI: 10.1002/anie.201504941  0.84
2015 Chen GQ, Türkyilmaz F, Daniliuc CG, Bannwarth C, Grimme S, Kehr G, Erker G. Enamine/butadienylborane cycloaddition in the frustrated Lewis pair regime. Organic & Biomolecular Chemistry. PMID 26330093 DOI: 10.1039/c5ob01602a  0.6
2015 Grimme S, Bauer CA. Automated quantum chemistry based molecular dynamics simulations of electron ionization induced fragmentations of the nucleobases Uracil, Thymine, Cytosine, and Guanine. European Journal of Mass Spectrometry (Chichester, England). 21: 125-40. PMID 26307693 DOI: 10.1255/ejms.1313  0.84
2015 Grimme S, Brandenburg JG, Bannwarth C, Hansen A. Consistent structures and interactions by density functional theory with small atomic orbital basis sets. The Journal of Chemical Physics. 143: 054107. PMID 26254642 DOI: 10.1063/1.4927476  0.84
2015 Mehta M, Holthausen MH, Mallov I, Pérez M, Qu ZW, Grimme S, Stephan DW. Catalytic Ketone Hydrodeoxygenation Mediated by Highly Electrophilic Phosphonium Cations. Angewandte Chemie (International Ed. in English). 54: 8250-4. PMID 26032844 DOI: 10.1002/anie.201502579  0.84
2015 Regeta K, Bannwarth C, Grimme S, Allan M. Free electrons and ionic liquids: study of excited states by means of electron-energy loss spectroscopy and the density functional theory multireference configuration interaction method. Physical Chemistry Chemical Physics : Pccp. 17: 15771-80. PMID 26018044 DOI: 10.1039/c5cp01417d  0.84
2015 Yu J, Kehr G, Daniliuc CG, Bannwarth C, Grimme S, Erker G. Direct synthesis of a geminal zwitterionic phosphonium/hydridoborate system--developing an alternative tool for generating frustrated Lewis pair hydrogen activation systems. Organic & Biomolecular Chemistry. 13: 5783-92. PMID 25906412 DOI: 10.1039/c5ob00634a  0.84
2015 Peng Q, Rahul, Wang G, Liu GR, Grimme S, De S. Predicting elastic properties of β-HMX from first-principles calculations. The Journal of Physical Chemistry. B. 119: 5896-903. PMID 25906053 DOI: 10.1021/acs.jpcb.5b00083  0.84
2015 Grimme S, Hansen A. A Practicable Real-Space Measure and Visualization of Static Electron-Correlation Effects. Angewandte Chemie (International Ed. in English). PMID 25882895 DOI: 10.1002/anie.201501887  0.84
2015 Pérez M, Qu ZW, Caputo CB, Podgorny V, Hounjet LJ, Hansen A, Dobrovetsky R, Grimme S, Stephan DW. Hydrosilylation of ketones, imines and nitriles catalysed by electrophilic phosphonium cations: functional group selectivity and mechanistic considerations. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 6491-500. PMID 25758303 DOI: 10.1002/chem.201406356  0.84
2015 Uhl W, Tannert J, Honacker C, Layh M, Qu ZW, Risthaus T, Grimme S. Cooperative Ge-N Bond activation in aluminium-functionalised aminogermanes and spontaneous imine elimination via an intermediate germyl cation. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 2638-50. PMID 25521391 DOI: 10.1002/chem.201405989  0.84
2014 Brandenburg JG, Hochheim M, Bredow T, Grimme S. Low-Cost Quantum Chemical Methods for Noncovalent Interactions. The Journal of Physical Chemistry Letters. 5: 4275-84. PMID 26273974 DOI: 10.1021/jz5021313  0.84
2014 Brandenburg JG, Grimme S. Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB). The Journal of Physical Chemistry Letters. 5: 1785-9. PMID 26273854 DOI: 10.1021/jz500755u  0.84
2014 Hansen A, Bannwarth C, Grimme S, Petrovi? P, Werlé C, Djukic JP. The thermochemistry of london dispersion-driven transition metal reactions: getting the 'right answer for the right reason'. Chemistryopen. 3: 177-89. PMID 25478313 DOI: 10.1002/open.201402017  0.4
2014 Bauer CA, Grimme S. Elucidation of electron ionization induced fragmentations of adenine by semiempirical and density functional molecular dynamics. The Journal of Physical Chemistry. A. 118: 11479-84. PMID 25392949 DOI: 10.1021/jp5096618  0.84
2014 Bauer CA, Grimme S. First principles calculation of electron ionization mass spectra for selected organic drug molecules. Organic & Biomolecular Chemistry. 12: 8737-44. PMID 25260171 DOI: 10.1039/c4ob01668h  0.84
2014 Nesterov V, Qu ZW, Schnakenburg G, Grimme S, Streubel R. Selective phosphanyl complex trapping using TEMPO. Synthesis and reactivity of P-functional P-nitroxyl phosphane complexes. Chemical Communications (Cambridge, England). 50: 12508-11. PMID 25190288 DOI: 10.1039/c4cc06084a  0.84
2014 Schweinfurth D, Demeshko S, Hohloch S, Steinmetz M, Brandenburg JG, Dechert S, Meyer F, Grimme S, Sarkar B. Spin crossover in Fe(II) and Co(II) complexes with the same click-derived tripodal ligand. Inorganic Chemistry. 53: 8203-12. PMID 25090159 DOI: 10.1021/ic500264k  0.84
2014 Gütz C, Hovorka R, Struch N, Bunzen J, Meyer-Eppler G, Qu ZW, Grimme S, Topi? F, Rissanen K, Cetina M, Engeser M, Lützen A. Enantiomerically pure trinuclear helicates via diastereoselective self-assembly and characterization of their redox chemistry. Journal of the American Chemical Society. 136: 11830-8. PMID 25050629 DOI: 10.1021/ja506327c  0.84
2014 Malberg F, Brandenburg JG, Reckien W, Hollóczki O, Grimme S, Kirchner B. Substitution effect and effect of axle's flexibility at (pseudo-)rotaxanes. Beilstein Journal of Organic Chemistry. 10: 1299-307. PMID 24991282 DOI: 10.3762/bjoc.10.131  0.84
2014 Risthaus T, Steinmetz M, Grimme S. Implementation of nuclear gradients of range-separated hybrid density functionals and benchmarking on rotational constants for organic molecules. Journal of Computational Chemistry. 35: 1509-16. PMID 24931471 DOI: 10.1002/jcc.23649  0.84
2014 Petrović PV, Grimme S, Zarić SD, Pfeffer M, Djukic JP. Experimental and theoretical investigations of the self-association of oxaliplatin Physical Chemistry Chemical Physics. 16: 14688-14698. PMID 24916014 DOI: 10.1039/c4cp01500b  0.84
2014 Liedtke R, Scheidt F, Ren J, Schirmer B, Cardenas AJ, Daniliuc CG, Eckert H, Warren TH, Grimme S, Kehr G, Erker G. Frustrated Lewis pair modification by 1,1-carboboration: disclosure of a phosphine oxide triggered nitrogen monoxide addition to an intramolecular P/B frustrated Lewis pair. Journal of the American Chemical Society. 136: 9014-27. PMID 24850528 DOI: 10.1021/ja5028293  0.84
2014 Wiegand T, Eckert H, Ren J, Brunklaus G, Fröhlich R, Daniliuc CG, Lübbe G, Bussmann K, Kehr G, Erker G, Grimme S. Indirect "no-bond" ³¹P···³¹P spin-spin couplings in P,P-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations. The Journal of Physical Chemistry. A. 118: 2316-31. PMID 24559453 DOI: 10.1021/jp500172b  0.84
2014 Risthaus T, Hansen A, Grimme S. Excited states using the simplified Tamm-Dancoff-Approach for range-separated hybrid density functionals: development and application. Physical Chemistry Chemical Physics : Pccp. 16: 14408-19. PMID 24356212 DOI: 10.1039/c3cp54517b  0.4
2014 Pereira JC, Sajid M, Kehr G, Wright AM, Schirmer B, Qu ZW, Grimme S, Erker G, Ford PC. Reaction of a bridged frustrated Lewis pair with nitric oxide: a kinetics study. Journal of the American Chemical Society. 136: 513-9. PMID 24328325 DOI: 10.1021/ja4118335  0.84
2013 Steinmetz M, Grimme S. Benchmark study of the performance of density functional theory for bond activations with (ni,pd)-based transition-metal catalysts. Chemistryopen. 2: 115-24. PMID 24551548 DOI: 10.1002/open.201300012  0.84
2012 Kruse H, Goerigk L, Grimme S. Why the standard B3LYP/6-31G* model chemistry should not be used in DFT calculations of molecular thermochemistry: understanding and correcting the problem. The Journal of Organic Chemistry. 77: 10824-34. PMID 23153035 DOI: 10.1021/jo302156p  1
2012 Schmidt RK, Müther K, Mück-Lichtenfeld C, Grimme S, Oestreich M. Silylium ion-catalyzed challenging Diels-Alder reactions: the danger of hidden proton catalysis with strong Lewis acids. Journal of the American Chemical Society. 134: 4421-8. PMID 22309027 DOI: 10.1021/ja211856m  0.84
2011 Goerigk L, Grimme S. Double-Hybrid Density Functionals Provide a Balanced Description of Excited (1)La and (1)Lb States in Polycyclic Aromatic Hydrocarbons. Journal of Chemical Theory and Computation. 7: 3272-7. PMID 26598161 DOI: 10.1021/ct200380v  1
2011 Goerigk L, Grimme S. Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions. Journal of Chemical Theory and Computation. 7: 291-309. PMID 26596152 DOI: 10.1021/ct100466k  1
2011 Goerigk L, Kruse H, Grimme S. Benchmarking density functional methods against the S66 and S66x8 datasets for non-covalent interactions. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3421-33. PMID 22113958 DOI: 10.1002/cphc.201100826  1
2011 Müther K, Fröhlich R, Mück-Lichtenfeld C, Grimme S, Oestreich M. A unique transition metal-stabilized silicon cation. Journal of the American Chemical Society. 133: 12442-4. PMID 21774467 DOI: 10.1021/ja205538t  0.84
2011 Goerigk L, Grimme S. A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions. Physical Chemistry Chemical Physics : Pccp. 13: 6670-88. PMID 21384027 DOI: 10.1039/c0cp02984j  1
2011 Grimme S, Ehrlich S, Goerigk L. Effect of the damping function in dispersion corrected density functional theory. Journal of Computational Chemistry. 32: 1456-65. PMID 21370243 DOI: 10.1002/jcc.21759  1
2010 Goerigk L, Grimme S. A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals. Journal of Chemical Theory and Computation. 6: 107-26. PMID 26614324 DOI: 10.1021/ct900489g  1
2010 Grimme S, Kruse H, Goerigk L, Erker G. The mechanism of dihydrogen activation by frustrated Lewis pairs revisited. Angewandte Chemie (International Ed. in English). 49: 1402-5. PMID 20091722 DOI: 10.1002/anie.200905484  0.84
2009 Graham DC, Menon AS, Goerigk L, Grimme S, Radom L. Optimization and basis-set dependence of a restricted-open-shell form of B2-PLYP double-hybrid density functional theory. The Journal of Physical Chemistry. A. 113: 9861-73. PMID 19645437 DOI: 10.1021/jp9042864  0.84
2009 Goerigk L, Moellmann J, Grimme S. Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals. Physical Chemistry Chemical Physics : Pccp. 11: 4611-20. PMID 19475182 DOI: 10.1039/b902315a  1
2009 Goerigk L, Grimme S. Calculation of electronic circular dichroism spectra with time-dependent double-hybrid density functional theory. The Journal of Physical Chemistry. A. 113: 767-76. PMID 19102628 DOI: 10.1021/jp807366r  1
2008 Rendler S, Plefka O, Karatas B, Auer G, Fröhlich R, Mück-Lichtenfeld C, Grimme S, Oestreich M. Stereoselective alcohol silylation by dehydrogenative Si-O coupling: scope, limitations, and mechanism of the cu-h-catalyzed non-enzymatic kinetic resolution with silicon-stereogenic silanes. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 11512-28. PMID 19021177 DOI: 10.1002/chem.200801377  0.84
2008 Goerigk L, Grimme S. Quantum chemical investigation of exciton coupling: super-molecular calculations of a merocyanine dimer aggregate. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 2467-70. PMID 18979490 DOI: 10.1002/cphc.200800578  1
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