Stefan Grimme - Publications

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

226 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
2021 Grimme S, Bohle F, Hansen A, Pracht P, Spicher S, Stahn M. Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules. The Journal of Physical Chemistry. A. PMID 33688730 DOI: 10.1021/acs.jpca.1c00971  0.36
2021 Grimme S, Hansen A, Ehlert S, Mewes JM. rSCAN-3c: A "Swiss army knife" composite electronic-structure method. The Journal of Chemical Physics. 154: 064103. PMID 33588555 DOI: 10.1063/5.0040021  0.36
2021 Köring L, Sitte NA, Bursch M, Grimme S, Paradies JHH. Hydrogenation of secondary amides using phosphane oxide and frustrated Lewis pair catalysis. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33460471 DOI: 10.1002/chem.202100041  0.4
2021 Bursch M, Gasevic T, Stückrath JB, Grimme S. Comprehensive Benchmark Study on the Calculation of Si NMR Chemical Shifts. Inorganic Chemistry. 60: 272-285. PMID 33322898 DOI: 10.1021/acs.inorgchem.0c02907  0.4
2020 Bursch M, Hansen A, Pracht P, Kohn JT, Grimme S. Theoretical study on conformational energies of transition metal complexes. Physical Chemistry Chemical Physics : Pccp. PMID 33336657 DOI: 10.1039/d0cp04696e  0.4
2020 Bursch M, Kunze L, Vibhute AM, Hansen A, Sureshan KM, Jones PG, Grimme S, Werz DB. Quantification of Non-covalent Interactions in Azide-Pnictogen, -Chalcogen, and -Halogen Contacts. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33078853 DOI: 10.1002/chem.202004525  0.4
2020 Neugebauer H, Bohle F, Bursch M, Hansen A, Grimme S. Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods. The Journal of Physical Chemistry. A. 124: 7166-7176. PMID 32786975 DOI: 10.1021/acs.jpca.0c05052  0.4
2020 Georg I, Bursch M, Stückrath JB, Alig E, Bolte M, Lerner HW, Grimme S, Wagner M. Building up Strain in One Step: Synthesis of an Edge-Fused Double Silacyclobutene from an Extensively Trichlorosilylated Butadiene Dianion. Angewandte Chemie (International Ed. in English). PMID 32484309 DOI: 10.1002/anie.202006463  0.4
2020 Scholz AS, Massoth J, Bursch M, Mewes J, Hetzke T, Wolf B, Bolte M, Lerner HW, Grimme S, Wagner M. BNB-Doped Phenalenyls: Modular Synthesis, Optoelectronic Properties, and One-Electron Reduction. Journal of the American Chemical Society. PMID 32464052 DOI: 10.1021/jacs.0c03118  0.4
2020 Gottschalk HC, Poblotzki A, Fatima M, Obenchain DA, Pérez C, Antony J, Auer AA, Baptista L, Benoit DM, Bistoni G, Bohle F, Dahmani R, Firaha D, Grimme S, Hansen A, et al. The first microsolvation step for furans: New experiments and benchmarking strategies. The Journal of Chemical Physics. 152: 164303. PMID 32357787 DOI: 10.1063/5.0004465  1
2020 Schaub TA, Prantl EA, Kohn J, Bursch M, Marshall CR, Leonhardt EJ, Lovell TC, Zakharov LN, Brozek CK, Waldvogel SR, Grimme S, Jasti R. Exploration of the Solid-State Sorption Properties of Shape-persistent Macrocyclic Nanocarbons as Bulk Materials and Small Aggregates. Journal of the American Chemical Society. PMID 32279489 DOI: 10.1021/Jacs.0C01117  0.4
2020 Schmitz S, Seibert J, Ostermeir K, Hansen A, Göller AH, Grimme S. Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures. The Journal of Physical Chemistry. B. PMID 32275425 DOI: 10.1021/acs.jpcb.0c00549  0.36
2020 Dohm S, Bursch M, Hansen A, Grimme S. Semi-automated transition state localization for organometallic complexes with semi-empirical quantum chemical methods. Journal of Chemical Theory and Computation. PMID 32074450 DOI: 10.1021/acs.jctc.9b01266  0.4
2019 Pairault N, Zhu H, Jansen D, Huber A, Daniliuc C, Grimme S, Niemeyer J. Heterobifunctional rotaxanes for asymmetric catalysis. Angewandte Chemie (International Ed. in English). PMID 31793163 DOI: 10.1002/anie.201913781  0.68
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  0.4
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  0.4
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  0.36
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  0.4
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  0.4
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  0.4
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  0.68
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  0.36
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  0.36
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  0.4
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  0.68
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  0.36
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  0.68
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  0.36
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  0.36
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  1
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  0.36
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  0.4
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  1
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  0.68
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  0.4
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  0.4
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  0.36
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  0.36
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  0.4
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
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 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  0.36
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  0.8
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  0.68
2016 Ratzke W, Schmitt L, Matsuoka H, Bannwarth C, Retegan M, Bange S, Klemm P, Neese F, Grimme S, Schiemann O, Lupton JM, Höger S. Effect of Conjugation Pathway in Metal-free Room-temperature Dual Singlet-triplet OLED Emitters. The Journal of Physical Chemistry Letters. PMID 27788014 DOI: 10.1021/Acs.Jpclett.6B01907  1
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 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  0.8
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  0.8
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  0.68
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  0.68
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  0.8
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  0.8
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  0.68
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  0.8
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  0.8
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  0.8
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  0.68
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  0.68
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  0.68
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  0.8
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  0.8
2016 Allan M, Regeta K, Gorfinkiel JD, Mašín Z, Grimme S, Bannwarth C. Recent research directions in Fribourg: nuclear dynamics in resonances revealed by 2-dimensional EEL spectra, electron collisions with ionic liquids and electronic excitation of pyrimidine European Physical Journal D. 70: 1-7. DOI: 10.1140/epjd/e2016-70153-2  0.8
2016 Hamdaoui M, Ney M, Sarda V, Karmazin L, Bailly C, Sieffert N, Dohm S, Hansen A, Grimme S, Djukic JP. Evidence of a Donor-Acceptor (Ir-H)→SiR3 Interaction in a Trapped Ir(III) Silane Catalytic Intermediate Organometallics. 35: 2207-2223. DOI: 10.1021/acs.organomet.6b00248  0.8
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  0.8
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  0.8
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  0.8
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  0.8
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  0.8
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  0.68
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  0.8
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  0.8
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  0.8
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  0.8
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  0.8
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  0.8
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  0.8
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  0.8
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  0.8
2015 Steinmetz M, Hansen A, Ehrlich S, Risthaus T, Grimme S. Accurate thermochemistry for large molecules with modern density functionals. Topics in Current Chemistry. 365: 1-23. PMID 24760616 DOI: 10.1007/128_2014_543  0.8
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: 1037-1045. DOI: 10.1021/acs.jctc.5b00007  0.8
2015 Dyker G, Dietz C, Grimme S, Oppel IM, Richter M. Conformative alignment of isoquinolinyl substituents at the resorcinarene rim Tetrahedron. 71: 5830-5834. DOI: 10.1016/J.Tet.2015.05.097  0.8
2015 Struch N, Brandenburg JG, Schnakenburg G, Wagner N, Beck J, Grimme S, Lützen A. A Case Study of Mechanical Strain in Supramolecular Complexes to Manipulate the Spin State of Iron(II) Centres European Journal of Inorganic Chemistry. 2015: 5503-5510. DOI: 10.1002/ejic.201501057  0.8
2015 Gansäuer A, Von Laufenberg D, Kube C, Dahmen T, Michelmann A, Behlendorf M, Sure R, Seddiqzai M, Grimme S, Sadasivam DV, Fianu GD, Flowers RA. Mechanistic study of the titanocene(III)-catalyzed radical arylation of epoxides Chemistry - a European Journal. 21: 280-289. DOI: 10.1002/chem.201404404  0.8
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  0.8
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  0.8
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  0.36
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  0.8
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  0.8
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  0.8
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  0.8
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  0.8
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  0.8
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  0.8
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  0.8
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  0.8
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  0.36
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  0.8
2014 Brandenburg JG, Grimme S. Dispersion corrected hartree-fock and density functional theory for organic crystal structure prediction. Topics in Current Chemistry. 345: 1-23. PMID 24220994 DOI: 10.1007/128_2013_488  0.8
2014 Hasegawa Y, Kehr G, Ehrlich S, Grimme S, Daniliuc CG, Erker G. The frustrated Lewis pair pathway to methylene phosphonium systems Chemical Science. 5: 797-803. DOI: 10.1039/C3Sc52327F  0.8
2014 Brandenburg JG, Bender G, Ren J, Hansen A, Grimme S, Eckert H, Daniliuc CG, Kehr G, Erker G. Crystal packing induced carbon-carbon double-triple bond isomerization in a zirconocene complex Organometallics. 33: 5358-5364. DOI: 10.1021/Om500678P  0.8
2014 Gansäuer A, Kube C, Daasbjerg K, Sure R, Grimme S, Fianu GD, Sadasivam DV, Flowers RA. Substituent effects and supramolecular interactions of titanocene(III) chloride: Implications for catalysis in single electron steps Journal of the American Chemical Society. 136: 1663-1671. DOI: 10.1021/ja4121567  0.8
2013 Seth M, Ziegler T, Steinmetz M, Grimme S. Modeling Transition Metal Reactions with Range-Separated Functionals. Journal of Chemical Theory and Computation. 9: 2286-99. PMID 26583722 DOI: 10.1021/Ct301112M  0.8
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  0.8
2013 Sajid M, Lawzer A, Dong W, Rosorius C, Sander W, Schirmer B, Grimme S, Daniliuc CG, Kehr G, Erker G. Carbonylation reactions of intramolecular vicinal frustrated phosphane/borane Lewis pairs. Journal of the American Chemical Society. 135: 18567-74. PMID 24147963 DOI: 10.1021/Ja408815K  0.8
2013 Ehrlich S, Bettinger HF, Grimme S. Dispersion-driven conformational isomerism in σ-bonded dimers of larger acenes. Angewandte Chemie (International Ed. in English). 52: 10892-5. PMID 24039012 DOI: 10.1002/anie.201304674  0.8
2013 Grimme S, Steinmetz M. Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase. Physical Chemistry Chemical Physics : Pccp. 15: 16031-42. PMID 23963317 DOI: 10.1039/c3cp52293h  0.8
2013 Brandenburg JG, Alessio M, Civalleri B, Peintinger MF, Bredow T, Grimme S. Geometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations. The Journal of Physical Chemistry. A. 117: 9282-92. PMID 23947824 DOI: 10.1021/jp406658y  0.8
2013 Hounjet LJ, Bannwarth C, Garon CN, Caputo CB, Grimme S, Stephan DW. Combinations of ethers and B(C6F5)3 function as hydrogenation catalysts. Angewandte Chemie (International Ed. in English). 52: 7492-5. PMID 23775686 DOI: 10.1002/Anie.201303166  0.8
2013 Brandenburg JG, Grimme S, Jones PG, Markopoulos G, Hopf H, Cyranski MK, Kuck D. Unidirectional molecular stacking of tribenzotriquinacenes in the solid state: a combined X-ray and theoretical study. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 9930-8. PMID 23766137 DOI: 10.1002/chem.201300761  0.8
2013 Šponer J, Mládek A, Špačková N, Cang X, Cheatham TE, Grimme S. Relative stability of different DNA guanine quadruplex stem topologies derived using large-scale quantum-chemical computations. Journal of the American Chemical Society. 135: 9785-96. PMID 23742743 DOI: 10.1021/Ja402525C  0.8
2013 Wiegand T, Eckert H, Grimme S, Malberg J, Wolf R. Solid state NMR studies and chemical shift calculations of a gold(I) complex with a diphosphacyclobutadiene cobaltate sandwich anion. Solid State Nuclear Magnetic Resonance. 53: 13-9. PMID 23602636 DOI: 10.1016/j.ssnmr.2013.03.001  0.8
2013 Sajid M, Elmer LM, Rosorius C, Daniliuc CG, Grimme S, Kehr G, Erker G. Facile carbon monoxide reduction at intramolecular frustrated phosphane/borane Lewis pair templates. Angewandte Chemie (International Ed. in English). 52: 2243-6. PMID 23322704 DOI: 10.1002/Anie.201208750  0.8
2013 Wiegand T, Eckert H, Grimme S. Solid-state NMR as a spectroscopic tool for characterizing phosphane-borane frustrated lewis pairs. Topics in Current Chemistry. 332: 291-345. PMID 23138688 DOI: 10.1007/128_2012_386  0.8
2013 Ehrlich S, Moellmann J, Grimme S. Dispersion-corrected density functional theory for aromatic interactions in complex systems. Accounts of Chemical Research. 46: 916-26. PMID 22702344 DOI: 10.1021/ar3000844  0.8
2013 Samanta RC, De Sarkar S, Fröhlich R, Grimme S, Studer A. N-Heterocyclic carbene (NHC) catalyzed chemoselective acylation of alcohols in the presence of amines with various acylating reagents Chemical Science. 4: 2177-2184. DOI: 10.1039/C3Sc00099K  0.8
2013 Ekkert O, Miera GG, Wiegand T, Eckert H, Schirmer B, Petersen JL, Daniliuc CG, Fröhlich R, Grimme S, Kehr G, Erker G. Remarkable coordination behavior of alkyl isocyanides toward unsaturated vicinal frustrated P/B Lewis pairs Chemical Science. 4: 2657-2664. DOI: 10.1039/C3Sc00082F  0.8
2013 Sajid M, Klose A, Birkmann B, Liang L, Schirmer B, Wiegand T, Eckert H, Lough AJ, Fröhlich R, Daniliuc CG, Grimme S, Stephan DW, Kehr G, Erker G. Reactions of phosphorus/boron frustrated Lewis pairs with SO2 Chemical Science. 4: 213-219. DOI: 10.1039/C2Sc21161K  0.8
2013 Xu BH, Bussmann K, Fröhlich R, Daniliuc CG, Brandenburg JG, Grimme S, Kehr G, Erker G. An enamine/HB(C6F5)2 adduct as a dormant state in frustrated lewis pair chemistry Organometallics. 32: 6745-6752. DOI: 10.1021/Om4004225  0.8
2013 Brandenburg JG, Grimme S. A dispersion-corrected density functional theory case study on ethyl acetate conformers, dimer, and molecular crystal Theoretical Chemistry Accounts. 132: 1-6. DOI: 10.1007/s00214-013-1399-8  0.8
2012 Krykunov M, Grimme S, Ziegler T. Accurate Theoretical Description of the (1)La and (1)Lb Excited States in Acenes Using the All Order Constricted Variational Density Functional Theory Method and the Local Density Approximation. Journal of Chemical Theory and Computation. 8: 4434-40. PMID 26605603 DOI: 10.1021/Ct300372X  0.8
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 Bender G, Kehr G, Daniliuc CG, Dao QM, Ehrlich S, Grimme S, Erker G. Splitting of dihydrogen by five-membered zirconacycloallenoids: a novel pathway to conjugated diene zirconocene complexes. Chemical Communications (Cambridge, England). 48: 11085-7. PMID 23042086 DOI: 10.1039/C2Cc36189B  0.8
2012 Moellmann J, Ehrlich S, Tonner R, Grimme S. A DFT-D study of structural and energetic properties of TiO2 modifications. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 24: 424206. PMID 23032480 DOI: 10.1088/0953-8984/24/42/424206  0.8
2012 Greb L, Oña-Burgos P, Schirmer B, Grimme S, Stephan DW, Paradies J. Metal-free catalytic olefin hydrogenation: low-temperature H2 activation by frustrated Lewis pairs. Angewandte Chemie (International Ed. in English). 51: 10164-8. PMID 22936428 DOI: 10.1002/anie.201204007  0.8
2012 Feldhaus P, Schirmer B, Wibbeling B, Daniliuc CG, Fröhlich R, Grimme S, Kehr G, Erker G. Frustrated Lewis pair addition to conjugated diynes: formation of zwitterionic 1,2,3-butatriene derivatives. Dalton Transactions (Cambridge, England : 2003). 41: 9135-42. PMID 22647895 DOI: 10.1039/C2Dt30321C  0.8
2012 Antony J, Grimme S. Fully ab initio protein-ligand interaction energies with dispersion corrected density functional theory Journal of Computational Chemistry. 33: 1730-1739. PMID 22570225 DOI: 10.1002/jcc.23004  0.8
2012 Sajid M, Stute A, Cardenas AJ, Culotta BJ, Hepperle JA, Warren TH, Schirmer B, Grimme S, Studer A, Daniliuc CG, Fröhlich R, Petersen JL, Kehr G, Erker G. N,N-addition of frustrated Lewis pairs to nitric oxide: an easy entry to a unique family of aminoxyl radicals. Journal of the American Chemical Society. 134: 10156-68. PMID 22548454 DOI: 10.1021/Ja302652A  0.8
2012 Mahdi T, Heiden ZM, Grimme S, Stephan DW. Metal-free aromatic hydrogenation: aniline to cyclohexyl-amine derivatives. Journal of the American Chemical Society. 134: 4088-91. PMID 22335795 DOI: 10.1021/Ja300228A  0.8
2012 Steinmetz M, Ueda K, Grimme S, Yamaguchi J, Kirchberg S, Itami K, Studer A. Mechanistic studies on the Pd-catalyzed direct C-H arylation of 2-substituted thiophene derivatives with arylpalladium bipyridyl complexes. Chemistry, An Asian Journal. 7: 1256-60. PMID 22334438 DOI: 10.1002/Asia.201101011  0.8
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  0.8
2012 Waller MP, Kruse H, Mück-Lichtenfeld C, Grimme S. Investigating inclusion complexes using quantum chemical methods. Chemical Society Reviews. 41: 3119-28. PMID 22282197 DOI: 10.1039/c2cs15244d  0.6
2012 Wiegand T, Eckert H, Ekkert O, Fröhlich R, Kehr G, Erker G, Grimme S. New insights into frustrated Lewis pairs: structural investigations of intramolecular phosphane-borane adducts by using modern solid-state NMR techniques and DFT calculations. Journal of the American Chemical Society. 134: 4236-49. PMID 22280301 DOI: 10.1021/Ja210160K  0.8
2012 Dückert H, Pries V, Khedkar V, Menninger S, Bruss H, Bird AW, Maliga Z, Brockmeyer A, Janning P, Hyman A, Grimme S, Schürmann M, Preut H, Hübel K, Ziegler S, et al. Natural product-inspired cascade synthesis yields modulators of centrosome integrity. Nature Chemical Biology. 8: 179-84. PMID 22198731 DOI: 10.1038/Nchembio.758  0.8
2012 Nesterov V, Schwieger S, Schnakenburg G, Grimme S, Streubel R. SET oxidation of Li/X phosphinidenoid complexes by TEMPO Organometallics. 31: 3457-3459. DOI: 10.1021/Om300099G  0.8
2012 Lohre C, Nimphius C, Steinmetz M, Würtz S, Fröhlich R, Daniliuc CG, Grimme S, Glorius F. Investigation of the complexation behaviour and catalysis of IBiox-[(-)-menthyl]·HOTf Tetrahedron. 68: 7636-7644. DOI: 10.1016/J.Tet.2012.06.039  0.8
2012 Ehrlich S, Grimme S. Comment on 'Thioformyl chloride dimer: An excellent model system for the assessment of new computational methods' [Comput. Theoret. Chem. 983 (2012) 83-87] Computational and Theoretical Chemistry. 999: 152-153. DOI: 10.1016/j.comptc.2012.08.028  0.8
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 Batista VS, Grimme S, Reiher M. Recent progress in theoretical and computational chemistry. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3043-4. PMID 22144371 DOI: 10.1002/Cphc.201100862  0.8
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 Grimme S, Schreiner PR. Steric crowding can stabilize a labile molecule: solving the hexaphenylethane riddle. Angewandte Chemie (International Ed. in English). 50: 12639-42. PMID 22025456 DOI: 10.1002/Anie.201103615  0.8
2011 Ehrlich S, Moellmann J, Reckien W, Bredow T, Grimme S. System-dependent dispersion coefficients for the DFT-D3 treatment of adsorption processes on ionic surfaces. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3414-20. PMID 22012803 DOI: 10.1002/cphc.201100521  0.8
2011 Peuser I, Neu RC, Zhao X, Ulrich M, Schirmer B, Tannert JA, Kehr G, Fröhlich R, Grimme S, Erker G, Stephan DW. CO2 and formate complexes of phosphine/borane frustrated Lewis pairs. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 9640-50. PMID 21961180 DOI: 10.1002/Chem.201100286  0.8
2011 Bruch A, Fröhlich R, Grimme S, Studer A, Curran DP. One product, two pathways: initially divergent radical reactions reconverge to form a single product in high yield. Journal of the American Chemical Society. 133: 16270-6. PMID 21882875 DOI: 10.1021/Ja2070347  0.8
2011 Ryde U, Mata RA, Grimme S. Does DFT-D estimate accurate energies for the binding of ligands to metal complexes? Dalton Transactions (Cambridge, England : 2003). 40: 11176-83. PMID 21853206 DOI: 10.1039/C1Dt10867K  0.8
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  0.8
2011 Cardenas AJ, Culotta BJ, Warren TH, Grimme S, Stute A, Fröhlich R, Kehr G, Erker G. Capture of NO by a Frustrated Lewis Pair: a new type of persistent N-oxyl radical. Angewandte Chemie (International Ed. in English). 50: 7567-71. PMID 21726024 DOI: 10.1002/Anie.201101622  0.8
2011 Heitmann D, Pape T, Hepp A, Mück-Lichtenfeld C, Grimme S, Hahn FE. Palladium and platinum complexes of a benzannulated N-heterocyclic plumbylene with an unusual bonding mode. Journal of the American Chemical Society. 133: 11118-20. PMID 21711034 DOI: 10.1021/ja204955f  0.8
2011 Xu BH, Kehr G, Fröhlich R, Wibbeling B, Schirmer B, Grimme S, Erker G. Reaction of frustrated Lewis pairs with conjugated ynones-selective hydrogenation of the carbon-carbon triple bond. Angewandte Chemie (International Ed. in English). 50: 7183-6. PMID 21681875 DOI: 10.1002/Anie.201101051  0.8
2011 Wiegand T, Eckert H, Grimme S, Hoppe D, Ruck M. Structural characterization of phosphorus-based networks and clusters: 31P MAS NMR spectroscopy and magnetic shielding calculations on Hittorf's phosphorus. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 8739-48. PMID 21671290 DOI: 10.1002/Chem.201003560  0.8
2011 Piel I, Steinmetz M, Hirano K, Fröhlich R, Grimme S, Glorius F. Highly asymmetric NHC-catalyzed hydroacylation of unactivated alkenes. Angewandte Chemie (International Ed. in English). 50: 4983-7. PMID 21495134 DOI: 10.1002/Anie.201008081  0.8
2011 Wo?nica M, Butkiewicz A, Grzywacz A, Kowalska P, Masnyk M, Michalak K, Luboradzki R, Furche F, Kruse H, Grimme S, Frelek J. Ring-expanded bicyclic β-lactams: a structure-chiroptical properties relationship investigation by experiment and calculations. The Journal of Organic Chemistry. 76: 3306-19. PMID 21438506 DOI: 10.1021/Jo200171W  0.8
2011 Chou CM, Guin J, Mück-Lichtenfeld C, Grimme S, Studer A. Radical-transfer hydroamination of olefins with N-aminated dihydropyridines. Chemistry, An Asian Journal. 6: 1197-209. PMID 21384557 DOI: 10.1002/Asia.201000881  0.8
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
2011 Xu BH, Kehr G, Fröhlich R, Grimme S, Erker G. Reaction of aminodihydropentalenes with HB(C6F5)2: the crucial role of dihydrogen elimination. Journal of the American Chemical Society. 133: 3480-91. PMID 21329395 DOI: 10.1021/Ja1092369  0.8
2011 Rosorius C, Kehr G, Fröhlich R, Grimme S, Erker G. Electronic control of frustrated lewis pair behavior: Chemistry of a geminal alkylidene-bridged per-pentafluorophenylated P/B pair Organometallics. 30: 4211-4219. DOI: 10.1021/Om200569K  0.8
2011 Woźnica M, Butkiewicz A, Grzywacz A, Kowalska P, Masnyk M, Michalak K, Luboradzki R, Furche F, Grimme S, Kruse H, Frelek J. Correction to Ring-Expanded Bicyclic β-Lactams: A Structure–Chiroptical Properties Relationship Investigation by Experiment and Calculations The Journal of Organic Chemistry. 76: 5513-5513. DOI: 10.1021/Jo200933Z  0.6
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 Chen C, Eweiner F, Wibbeling B, Fröhlich R, Senda S, Ohki Y, Tatsumi K, Grimme S, Kehr G, Erker G. Exploring the limits of frustrated Lewis pair chemistry with alkynes: detection of a system that favors 1,1-carboboration over cooperative 1,2-P/B-addition. Chemistry, An Asian Journal. 5: 2199-208. PMID 20722000 DOI: 10.1002/Asia.201000189  0.8
2010 Hémery T, Huenerbein R, Fröhlich R, Grimme S, Hoppe D. Configurationally labile enantioenriched lithiated 3-arylprop-2-enyl carbamates: joint experimental and quantum chemical investigations on the equilibrium of epimers. The Journal of Organic Chemistry. 75: 5716-20. PMID 20666439 DOI: 10.1021/Jo101218Z  0.8
2010 Vintonyak VV, Warburg K, Kruse H, Grimme S, Hübel K, Rauh D, Waldmann H. Identification of thiazolidinones spiro-fused to indolin-2-ones as potent and selective inhibitors of the Mycobacterium tuberculosis protein tyrosine phosphatase B. Angewandte Chemie (International Ed. in English). 49: 5902-5. PMID 20632348 DOI: 10.1002/Anie.201002138  0.6
2010 Mömming CM, Kehr G, Wibbeling B, Fröhlich R, Schirmer B, Grimme S, Erker G. Formation of cyclic allenes and cumulenes by cooperative addition of frustrated Lewis pairs to conjugated enynes and diynes. Angewandte Chemie (International Ed. in English). 49: 2414-7. PMID 20191641 DOI: 10.1002/Anie.200906697  0.8
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  0.8
2010 Albrecht M, Borba A, Le Barbu-Debus K, Dittrich B, Fausto R, Grimme S, Mahjoub A, Nedić M, Schmitt U, Schrader L, Suhm MA, Zehnacker-Rentien A, Zischang J. Chirality influence on the aggregation of methyl mandelate New Journal of Chemistry. 34: 1266-1285. DOI: 10.1039/c0nj00142b  0.8
2010 Seebach D, Grošelj U, Schweizer WB, Grimme S, Mück-Lichtenfeld C. Experimental and theoretical conformational analysis of 5-benzylimidazolidin-4-one derivatives - A 'playground' for studying dispersion interactions and a 'windshield-wiper' effect in organocatalysis Helvetica Chimica Acta. 93: 1-16. DOI: 10.1002/Hlca.200900376  0.8
2009 Eweiner F, Senda S, Bergander K, Mück-Lichtenfeld C, Grimme S, Fröhlich R, Aoyama M, Kawaguchi H, Ohki Y, Matsumoto T, Kehr G, Tatsumi K, Erker G. Evidence for a rapid degenerate hetero-Cope-type rearrangement in [Cp*W(S)2S-CH2-CH=CH2]. Chemistry, An Asian Journal. 4: 1830-3. PMID 19885900 DOI: 10.1002/Asia.200900360  0.8
2009 Ugolotti J, Kehr G, Fröhlich R, Grimme S, Erker G. Nitrile insertion into a boryl-substituted five-membered zirconacycloallenoid: unexpected formation of a zwitterionic boratirane product. Chemical Communications (Cambridge, England). 6572-3. PMID 19865653 DOI: 10.1039/B915924J  0.8
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  0.8
2009 Kalkman I, Brand C, Vu TB, Meerts WL, Svartsov YN, Dopfer O, Tong X, Müller-Dethlefs K, Grimme S, Schmitt M. The structure of phenol-Ar(n) (n=1,2) clusters in their S(0) and S(1) states. The Journal of Chemical Physics. 130: 224303. PMID 19530764 DOI: 10.1063/1.3149780  0.8
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 Flierler U, Leusser D, Ott H, Kehr G, Erker G, Grimme S, Stalke D. Catalytic Abilities of [(C6F5)2BR] (R=NC4H4 and NC4H8) deduced from experimental and theoretical charge-density investigations. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 4595-601. PMID 19291723 DOI: 10.1002/Chem.200802344  0.68
2009 Grimme S, Mück-Lichtenfeld C, Erker G, Kehr G, Wang H, Beckers H, Willner H. When do interacting atoms form a chemical bond? Spectroscopic measurements and theoretical analyses of dideuteriophenanthrene. Angewandte Chemie (International Ed. in English). 48: 2592-5. PMID 19229914 DOI: 10.1002/Anie.200805751  0.8
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
2009 Herzoge S, Buehrdel G, Beckert R, Klimas S, Würthwein EU, Grimme S, Görls H. A new route to ring-fused pyrazines: Imidazo[4,5-b]quinoxalines by a simple oxidation-annulation sequence Synthesis. 4049-4057. DOI: 10.1055/S-0029-1217071  0.8
2009 Mömming CM, Frömel S, Kehr G, Fröhlich R, Grimme S, Erker G. Reactions of an intramolecular frustrated Lewis pair with unsaturated substrates: Evidence for a concerted olefin addition reaction Journal of the American Chemical Society. 131: 12280-12289. DOI: 10.1021/Ja903511S  0.8
2009 Mömming CM, Otten E, Kehr G, Fröhlich R, Grimme S, Stephan DW, Erker G. Reversible metal-free carbon dioxide binding by frustrated lewis pairs Angewandte Chemie - International Edition. 48: 6643-6646. DOI: 10.1002/anie.200901636  0.8
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  0.8
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
2008 Häber T, Seefeld K, Engler G, Grimme S, Kleinermanns K. IR/UV spectra and quantum chemical calculations of Trp-Ser: stacking interactions between backbone and indole side-chain. Physical Chemistry Chemical Physics : Pccp. 10: 2844-51. PMID 18465002 DOI: 10.1039/B718710F  0.8
2008 Lange H, Huenerbein R, Fröhlich R, Grimme S, Hoppe D. Configurationally labile lithiated O-benzyl carbamates: application in asymmetric synthesis and quantum chemical investigations on the equilibrium of diastereomers. Chemistry, An Asian Journal. 3: 78-87. PMID 18046698 DOI: 10.1002/Asia.200700261  0.8
2008 Lange H, Huenerbein R, Wibbeling B, Fröhlich R, Grimme S, Hoppe D. Comprehensive experimental and theoretical studies of configurationally labile epimeric diamine complexes of α-lithiated benzyl carbamates Synthesis. 2905-2918. DOI: 10.1055/S-2008-1067242  0.8
2008 Antony J, Grimme S. Structures and interaction energies of stacked graphene-nucleobase complexes Physical Chemistry Chemical Physics. 10: 2722-2729. DOI: 10.1039/b718788b  0.8
2008 Csonka GI, Ruzsinszky A, Perdew JP, Grimme S. Improved description of stereoelectronic effects in hydrocarbons using semilocal density functional theory Journal of Chemical Theory and Computation. 4: 888-891. DOI: 10.1021/ct800003n  0.8
2008 Marian CM, Neese F, Engels B, Grimme S, Perić M. Theoretical spectroscopy and its impact on experiment Chemical Physics. 343: vii-ix. DOI: 10.1016/j.chemphys.2008.01.001  0.8
2008 Braun M, Schlecht S, Engelmann M, Frank W, Grimme S. Boron-based diastereomerism and enantiomerism in imine complexes - Determination of the absolute configuration at boron by CD spectroscopy European Journal of Organic Chemistry. 5221-5225. DOI: 10.1002/ejoc.200800787  0.8
2007 Glaser T, Heidemeier M, Strautmann JB, Bögge H, Stammler A, Krickemeyer E, Huenerbein R, Grimme S, Bothe E, Bill E. Trinuclear copper complexes with triplesalen ligands: geometric and electronic effects on ferromagnetic coupling via the spin-polarization mechanism. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 9191-206. PMID 17937379 DOI: 10.1002/Chem.200700781  0.8
2007 Vaillard SE, Mück-Lichtenfeld C, Grimme S, Studer A. Homolytic substitution at phosphorus for the synthesis of alkyl and aryl phosphanes. Angewandte Chemie (International Ed. in English). 46: 6533-6. PMID 17639520 DOI: 10.1002/Anie.200701650  0.8
2007 Becker J, Grimme S, Fröhlich R, Hoppe D. Estimation of the kinetic acidity from substrate conformation--stereochemical course of the deprotonation of cyclohexenyl carbamates. Angewandte Chemie (International Ed. in English). 46: 1645-9. PMID 17397074 DOI: 10.1002/Anie.200603347  0.8
2007 Guin J, Mück-Lichtenfeld C, Grimme S, Studer A. Radical transfer hydroamination with aminated cyclohexadienes using polarity reversal catalysis: scope and limitations. Journal of the American Chemical Society. 129: 4498-503. PMID 17371026 DOI: 10.1021/Ja0692581  0.8
2007 Grimme S, Steinmetz M, Korth M. How to compute isomerization energies of organic molecules with quantum chemical methods. The Journal of Organic Chemistry. 72: 2118-26. PMID 17286442 DOI: 10.1021/jo062446p  0.8
2007 Gansäuer A, Barchuk A, Keller F, Schmitt M, Grimme S, Gerenkamp M, Mück-Lichtenfeld C, Daasbjerg K, Svith H. Mechanism of titanocene-mediated epoxide opening through homolytic substitution. Journal of the American Chemical Society. 129: 1359-71. PMID 17263420 DOI: 10.1021/ja067054e  0.8
2007 Antony J, Grimme S. Is spin-component scaled second-order møller-plesset perturbation theory an appropriate method for the study of noncovalent interactions in molecules? Journal of Physical Chemistry A. 111: 4862-4868. DOI: 10.1021/jp070589p  0.8
2007 Grimme S, Steinmetz M, Korth M. Stereoelectronic substituent effects in saturated main group molecules: Severe problems of current Kohn-Sham density functional theory Journal of Chemical Theory and Computation. 3: 42-45. DOI: 10.1021/ct600224b  0.8
2006 Antony J, Grimme S. Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules Physical Chemistry Chemical Physics. 8: 5287-5293. PMID 19810407 DOI: 10.1039/b612585a  0.8
2006 Banert K, Grimme S, Herges R, Hess K, Köhler F, Mück-Lichtenfeld C, Würthwein EU. Experimental and theoretical characterization of the valence isomerization of Bi-2H-azirin-2-yls to diazabenzenes. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 7467-81. PMID 16819722 DOI: 10.1002/chem.200600318  0.8
2006 Daasbjerg K, Svith H, Grimme S, Gerenkamp M, Mück-Lichtenfeld C, Gansäuer A, Barchuk A, Keller F. Elucidation of the mechanism of titanocene-mediated epoxide opening by a combined experimental and theoretical approach. Angewandte Chemie (International Ed. in English). 45: 2041-4. PMID 16518772 DOI: 10.1002/anie.200504176  0.8
2006 Grimme S, Mück-Lichtenfeld C, Würthwein EU, Ehlers AW, Goumans TP, Lammertsma K. Consistent theoretical description of 1,3-dipolar cycloaddition reactions. The Journal of Physical Chemistry. A. 110: 2583-6. PMID 16494365 DOI: 10.1021/Jp057329X  0.8
2006 Glaser T, Liratzis I, Kataeva O, Fröhlich R, Piacenza M, Grimme S. Direct influence of hydrogen-bonding on the reduction potential of a CuII center. Chemical Communications (Cambridge, England). 1024-6. PMID 16491197 DOI: 10.1039/B517340J  0.8
2006 Schiel C, Hembury GA, Borovkov VV, Klaes M, Agena C, Wada T, Grimme S, Inoue Y, Mattay J. New insights into the geometry of resorc[4]arenes: Solvent-mediated supramolecular conformational and chiroptical control Journal of Organic Chemistry. 71: 976-982. DOI: 10.1021/jo0518654  0.8
2006 Wedeking K, Mu Z, Kehr G, Sierra JC, Lichtenfeld CM, Grimme S, Erker G, Fröhlich R, Chi L, Wang W, Zhong D, Fuchs H. Oligoethylene chains terminated by ferrocenyl end groups: Synthesis, structural properties, and two-dimensional self-assembly on surfaces Chemistry - a European Journal. 12: 1618-1628. DOI: 10.1002/chem.200500552  0.8
2005 Zou B, Dreger K, Mück-Lichtenfeld C, Grimme S, Schäfer HJ, Fuchs H, Chi L. Simple and complex lattices of N-alkyl fatty acid amides on a highly oriented pyrolytic graphite surface. Langmuir : the Acs Journal of Surfaces and Colloids. 21: 1364-70. PMID 15697282 DOI: 10.1021/La048461B  0.8
2005 Merkel M, Möller N, Piacenza M, Grimme S, Rompel A, Krebs B. Less symmetrical dicopper(II) complexes as catechol oxidase models--an adjacent thioether group increases catecholase activity. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 1201-9. PMID 15619727 DOI: 10.1002/Chem.200400768  0.8
2004 Goumans TP, Ehlers AW, Lammertsma K, Würthwein EU, Grimme S. Improved reaction and activation energies of [4+2] cycloadditions, [3,3] sigmatropic rearrangements and electrocyclizations with the spin-component-scaled MP2 method. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 6468-75. PMID 15540273 DOI: 10.1002/Chem.200400250  0.8
2004 Glaser T, Heidemeier M, Grimme S, Bill E. Targeted ferromagnetic coupling in a trinuclear copperII complex: analysis of the St = 3/2 spin ground state. Inorganic Chemistry. 43: 5192-4. PMID 15310193 DOI: 10.1021/Ic049252H  0.8
2004 Tamm M, Bannenberg T, Fröhlich R, Grimme S, Gerenkamp M. Mono- and dinuclear molybdenum complexes with sterically demanding cycloheptatrienyl ligands. Dalton Transactions (Cambridge, England : 2003). 482-91. PMID 15252558 DOI: 10.1039/b314347c  0.8
2003 Gansäuer A, Rinker B, Pierobon M, Grimme S, Gerenkamp M, Mück-Lichtenfeld C. A radical tandem reaction with homolytic cleavage of a Ti-O bond. Angewandte Chemie (International Ed. in English). 42: 3687-90. PMID 12916048 DOI: 10.1002/anie.200351240  0.8
2002 Bulo RE, Ehlers AW, Grimme S, Lammertsma K. Vinylphosphirane-phospholene rearrangements: pericyclic [1,3]-sigmatropic shifts or not? Journal of the American Chemical Society. 124: 13903-10. PMID 12431122 DOI: 10.1021/Ja027925U  0.8
2002 Grimme S, Furche F, Ahlrichs R. An improved method for density functional calculations of the frequency-dependent optical rotation Chemical Physics Letters. 361: 321-328. DOI: 10.1016/S0009-2614(02)00975-2  0.8
2001 Vögtle F, Hünten A, Vogel E, Buschbeck S, Safarowsky O, Recker J, Parham AH, Knott M, Müller WM, Müller U, Okamoto Y, Kubota T, Lindner W, Francotte E, Grimme S. Novel Amide-Based Molecular Knots: Complete Enantiomeric Separation, Chiroptical Properties, and Absolute Configuration We would like to thank Prof. F. V. Schurig for his advice regarding the separation of the enantiomers. The results reported here were, in part, presented in Chamonix (September 2000; W.L.) and in Vienna, Tsukuba, Kopenhagen, Bordeaux, and Strasbourg (October-December 2000; F.V.). Angewandte Chemie (International Ed. in English). 40: 2468-2471. PMID 11443667 DOI: 10.1002/1521-3773(20010702)40:13<2468::AID-ANIE2468>3.0.CO;2-F  0.8
2001 Evers F, Giraud-Girard J, Grimme S, Manz J, Monte C, Oppel M, Rettig W, Saalfrank P, Zimmermann P. Absorption and fluorescence excitation spectra of 9-(N-carbazolyl)-anthracene: Effects of intramolecular vibrational redistribution and diabatic transitions involving electron transfer Journal of Physical Chemistry A. 105: 2911-2924. DOI: 10.1021/Jp003879D  0.8
2000 Furche F, Ahlrichs R, Wachsmann C, Weber E, Sobanski A, Vögtle F, Grimme S. Circular dichroism of helicenes investigated by time-dependent density functional theory Journal of the American Chemical Society. 122: 1717-1724. DOI: 10.1021/Ja991960S  0.8
2000 Ahlrichs R, Furche F, Grimme S. Comment on "assessment of exchange correlation functionals" [A.J. Cohen, N.C. Handy, Chem. Phys. Lett. 316 (2000) 160-166] Chemical Physics Letters. 325: 317-321. DOI: 10.1016/S0009-2614(00)00654-0  0.8
1999 Grimme S, Mennicke W, Vögtle F, Nieger M. Experimental and theoretical studies of a chiral azulenophane: Synthesis, structure and circular dichroism spectra of 14,17-dimethyl[2](1,3)azuleno[2]paracyclophane Journal of the Chemical Society. Perkin Transactions 2. 521-527. DOI: 10.1039/A808320G  0.8
1999 Krebs AW, Thölke B, Pforr KI, König WA, Scharwächter K, Grimme S, Vögtle F, Sobanski A, Schramm J, Hormes J. Synthesis of enantiomerically pure (E)-1,1,3,3,6,6-hexamethyl-1-sila-4- cycloheptene and its absolute configuration Tetrahedron Asymmetry. 10: 3483-3492. DOI: 10.1016/S0957-4166(99)00313-4  0.8
1999 Niederalt C, Grimme S, Peyerimhoff SD, Sobanski A, Vögtle F, Lutz M, Spek AL, Van Eis MJ, De Wolf WH, Bickelhaupt F. Chiroptical properties of 12,15-dichloro[3.0]orthometacyclophane-correlations between molecular structure and circular dichroism spectra of a biphenylophane Tetrahedron Asymmetry. 10: 2153-2164. DOI: 10.1016/S0957-4166(99)00220-7  0.8
1997 Bulliard C, Allan M, Smith JM, Hrovat DA, Borden WT, Grimme S. Singlet and triplet excited states of a pyramidalized alkene: Electron-energy-loss spectra, photoelectron spectra, and calculations of the excited states of tricyclo[3.3.3.03,7]undec-3(7)-ene Chemical Physics. 225: 153-161.  0.8
Show low-probability matches.