Stefan Grimme - Publications

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

413 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
2022 He T, Qu ZW, Klare HFT, Grimme S, Oestreich M. Intermolecular Carbosilylation of α-Olefins with C(sp3)-C(sp) Bond Formation Involving Silylium-Ion Regeneration. Angewandte Chemie (International Ed. in English). PMID 35344257 DOI: 10.1002/anie.202203347  0.406
2021 Maurer LR, Bursch M, Grimme S, Hansen A. Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions. Journal of Chemical Theory and Computation. 17: 6134-6151. PMID 34546754 DOI: 10.1021/acs.jctc.1c00659  0.306
2020 de Wergifosse M, Seibert J, Grimme S. Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotation. The Journal of Chemical Physics. 153: 084116. PMID 32872862 DOI: 10.1063/5.0020543  0.374
2020 Spicher S, Grimme S. Efficient Computation of Free Energy Contributions for Association Reactions of Large Molecules. The Journal of Physical Chemistry Letters. 11: 6606-6611. PMID 32787231 DOI: 10.1021/Acs.Jpclett.0C01930  0.39
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  0.358
2020 Katsyuba SA, Spicher S, Gerasimova TP, Grimme S. Fast and Accurate Quantum Chemical Modeling of Infrared Spectra of Condensed-Phase Systems. The Journal of Physical Chemistry. B. PMID 32633534 DOI: 10.1021/Acs.Jpcb.0C05857  0.34
2020 Qu ZW, Zhu H, Katsyuba SA, Mamedova VL, Mamedov VA, Grimme S. Acid-Catalyzed Rearrangements of 3-Aryloxirane-2-Carboxamides: Novel DFT Mechanistic Insights. Chemistryopen. 9: 743-747. PMID 32626644 DOI: 10.1002/Open.202000110  0.333
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  0.321
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  0.314
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  0.378
2020 Spicher S, Grimme S. Robust atomistic modeling of materials, organometallic and biochemical systems. Angewandte Chemie (International Ed. in English). PMID 32343883 DOI: 10.1002/Anie.202004239  0.317
2020 Caldeweyher E, Mewes JM, Ehlert S, Grimme S. Extension and evaluation of the D4 London-dispersion model for periodic systems. Physical Chemistry Chemical Physics : Pccp. 22: 8499-8512. PMID 32292979 DOI: 10.1039/D0Cp00502A  0.357
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  0.314
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  0.337
2020 Seibert J, Champagne B, Grimme S, de Wergifosse M. Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A. The Journal of Physical Chemistry. B. PMID 32148035 DOI: 10.1021/Acs.Jpcb.0C00643  0.318
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  0.341
2020 Pracht P, Bohle F, Grimme S. Automated exploration of the low-energy chemical space with fast quantum chemical methods. Physical Chemistry Chemical Physics : Pccp. PMID 32073075 DOI: 10.1039/C9Cp06869D  0.364
2019 de Wergifosse M, Seibert J, Champagne B, Grimme S. Are Fully-Conjugated Expanded Indenofluorenes Analogues and Diindeno[n]thiophene Derivatives Diradicals? A Simplified (Spin-Flip) Time-Dependent Density Functional Theory [(SF-)sTD-DFT] Study. The Journal of Physical Chemistry. A. PMID 31633918 DOI: 10.1021/Acs.Jpca.9B08474  0.395
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  0.471
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  0.334
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  0.312
2019 Trombach L, Ehlert S, Grimme S, Schwerdtfeger P, Mewes JM. Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory. Physical Chemistry Chemical Physics : Pccp. PMID 31219481 DOI: 10.1039/C9Cp02455G  0.38
2019 de Wergifosse M, Bannwarth C, Grimme S. A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals. The Journal of Physical Chemistry. A. PMID 31199632 DOI: 10.1021/Acs.Jpca.9B03176  0.4
2019 Marx D, Schnakenburg G, Grimme S, Müller CE. Structural and Conformational Studies on Carboxamides of 5,6-Diaminouracils-Precursors of Biologically Active Xanthine Derivatives. Molecules (Basel, Switzerland). 24. PMID 31181839 DOI: 10.3390/Molecules24112168  0.311
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  0.312
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  0.366
2019 Katsyuba SA, Zvereva EE, Grimme S. Fast Quantum Chemical Simulations of Infrared Spectra of Organic Compounds with the B97-3c Composite Method. The Journal of Physical Chemistry. A. PMID 30958005 DOI: 10.1021/Acs.Jpca.9B01688  0.352
2019 Grimme S. Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations. Journal of Chemical Theory and Computation. PMID 30943025 DOI: 10.1021/Acs.Jctc.9B00143  0.387
2019 de Wergifosse M, Grimme S. Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectra. The Journal of Chemical Physics. 150: 094112. PMID 30849880 DOI: 10.1063/1.5080199  0.346
2019 Oswald S, Seifert NA, Bohle F, Gawrilow M, Grimme S, Jäger W, Xu Y, Suhm MA. The chiral trimer and a metastable chiral dimer of achiral hexafluoroisopropanol: A multi-messenger study. Angewandte Chemie (International Ed. in English). PMID 30767337 DOI: 10.1002/Anie.201813881  0.345
2019 Bannwarth C, Ehlert S, Grimme S. GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions. Journal of Chemical Theory and Computation. PMID 30741547 DOI: 10.1021/Acs.Jctc.8B01176  0.378
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  0.303
2019 Bohle F, Grimme S. Efficient structural and energetic screening of fullerene encapsulation in a large supramolecular double decker macrocycle Journal of the Serbian Chemical Society. 84: 837-844. DOI: 10.2298/Jsc190701079B  0.319
2019 Kumar G, Qu Z, Ghosh S, Grimme S, Chatterjee I. Boron Lewis Acid-Catalyzed Regioselective Hydrothiolation of Conjugated Dienes with Thiols Acs Catalysis. 9: 11627-11633. DOI: 10.1021/Acscatal.9B04647  0.329
2019 Kuo JL, Gunasekara T, Hansen A, Vibbert HB, Bohle F, Norton JR, Grimme S, Quinlivan PJ. Thermodynamics of H+/H•/H–/e– Transfer from [CpV(CO)3H]−: Comparisons to the Isoelectronic CpCr(CO)3H Organometallics. 38: 4319-4328. DOI: 10.1021/Acs.Organomet.9B00586  0.31
2019 Wu Q, Roy A, Irran E, Qu Z, Grimme S, Klare HFT, Oestreich M. Katalytische Difunktionalisierung von nichtaktivierten Alkenen mit reaktionsträgem Hexamethyldisilan durch Neubildung von Silyliumionen Angewandte Chemie. 131: 17468-17472. DOI: 10.1002/Ange.201911282  0.396
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  0.427
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  0.342
2018 Hahn R, Bohle F, Fang W, Walther A, Grimme S, Esser B. Raising the Bar in Aromatic Donor-Acceptor Interactions with Cyclic Trinuclear Gold(I) Complexes as Strong π-Donors. Journal of the American Chemical Society. PMID 30477299 DOI: 10.1021/Jacs.8B08823  0.338
2018 Lemmens AK, Gruet S, Steber AL, Antony J, Grimme S, Schnell M, Rijs AM. Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene. Physical Chemistry Chemical Physics : Pccp. PMID 30378601 DOI: 10.1039/C8Cp04480E  0.338
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  0.348
2018 Pracht P, Wilcken R, Udvarhelyi A, Rodde S, Grimme S. High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge. Journal of Computer-Aided Molecular Design. PMID 30141103 DOI: 10.1007/S10822-018-0145-7  0.36
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  0.303
2018 de Wergifosse M, Grimme S. Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability. The Journal of Chemical Physics. 149: 024108. PMID 30007395 DOI: 10.1063/1.5037665  0.352
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  0.321
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  0.322
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  0.332
2018 Sorg JR, Wehner T, Matthes PR, Sure R, Grimme S, Heine J, Müller-Buschbaum K. Bismuth as a versatile cation for luminescence in coordination polymers from BiX/4,4'-bipy: understanding of photophysics by quantum chemical calculations and structural parallels to lanthanides. Dalton Transactions (Cambridge, England : 2003). PMID 29766175 DOI: 10.1039/C8Dt00642C  0.354
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  0.449
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  0.321
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  0.396
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  0.399
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  0.379
2018 Seibert J, Pisarek J, Schmitz S, Bannwarth C, Grimme S. Extension of the element parameter set for ultra-fast excitation spectra calculation (sTDA-xTB) Molecular Physics. 117: 1104-1116. DOI: 10.1080/00268976.2018.1510141  0.321
2018 Omann L, Qu Z, Irran E, Klare HFT, Grimme S, Oestreich M. Elektrophile Formylierung von Aromaten durch silyliumionvermittelte Aktivierung von Kohlenmonoxid Angewandte Chemie. 130: 8433-8437. DOI: 10.1002/Ange.201803181  0.395
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  0.352
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  0.334
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  0.672
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  0.367
2017 Fokin AA, Zhuk TS, Blomeyer S, Pérez C, Chernish LV, Pashenko A, Antony J, Vishnevskiy YV, Berger RJ, Grimme S, Logemann C, Schnell M, Mitzel NW, Schreiner PR. Intramolecular London Dispersion Interaction Effects on Gas Phase and Solid State Structures of Diamondoid Dimers. Journal of the American Chemical Society. PMID 29037036 DOI: 10.1021/Jacs.7B07884  0.348
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  0.35
2017 Ásgeirsson V, Bauer CA, Grimme S. Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules. Chemical Science. 8: 4879-4895. PMID 28959412 DOI: 10.1039/C7Sc00601B  0.389
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  0.319
2017 Pracht P, Bauer CA, Grimme S. Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites. Journal of Computational Chemistry. PMID 28861911 DOI: 10.1002/Jcc.24922  0.406
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  0.329
2017 Seibert J, Bannwarth C, Grimme S. Biomolecular structure information from high-speed quantum mechanical electronic spectra calculation. Journal of the American Chemical Society. PMID 28799760 DOI: 10.1021/Jacs.7B05833  0.351
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  0.418
2017 Caldeweyher E, Bannwarth C, Grimme S. Extension of the D3 dispersion coefficient model. The Journal of Chemical Physics. 147: 034112. PMID 28734285 DOI: 10.1063/1.4993215  0.367
2017 Gansäuer A, Grimme S, Zhang YQ, Poppel C, Panfilova A, Bohle F. SN2 Reactions at Tertiary Carbon Centers in Epoxides. Angewandte Chemie (International Ed. in English). PMID 28608622 DOI: 10.1002/Anie.201702882  0.303
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  0.392
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  0.324
2017 Grimme S, Bannwarth C, Shushkov P. A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86). Journal of Chemical Theory and Computation. 13: 1989-2009. PMID 28418654 DOI: 10.1021/Acs.Jctc.7B00118  0.385
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  0.329
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  0.316
2017 Burganov TI, Zhukova NA, Mamedov VA, Bannwarth C, Grimme S, Katsyuba SA. Benzimidazolylquinoxalines: novel fluorophores with tuneable sensitivity to solvent effects. Physical Chemistry Chemical Physics : Pccp. 19: 6095-6104. PMID 28191569 DOI: 10.1039/C6Cp06658E  0.38
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  0.311
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  0.335
2017 Heurich T, Qu Z, Schnakenburg G, NejatyJahromy Y, Schiemann O, Grimme S, Streubel R. Chemistry of Thermally Generated Transient Phosphanoxyl Complexes Organometallics. 36: 2877-2883. DOI: 10.1021/Acs.Organomet.7B00347  0.326
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  0.372
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  0.303
2016 Ásgeirsson V, Bauer CA, Grimme S. Unimolecular decomposition pathways of negatively charged nitriles by ab initio molecular dynamics. Physical Chemistry Chemical Physics : Pccp. PMID 27808298 DOI: 10.1039/C6Cp06180J  0.302
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  0.477
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  0.315
2016 McQuilken AC, Dao QM, Cardenas AJ, Bertke JA, Grimme S, Warren TH. A Frustrated and Confused Lewis Pair. Angewandte Chemie (International Ed. in English). PMID 27735119 DOI: 10.1002/Anie.201608968  0.329
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  0.331
2016 Grimme S, Bannwarth C. Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB). The Journal of Chemical Physics. 145: 054103. PMID 27497535 DOI: 10.1063/1.4959605  0.398
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/S2053273316098296  0.38
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  0.309
2016 Sure R, Grimme S. Halogen bonded supramolecular capsules: a challenging test case for quantum chemical methods. Chemical Communications (Cambridge, England). 52: 9893-6. PMID 27416814 DOI: 10.1039/C6Cc03664C  0.35
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  0.492
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  0.353
2016 Gölz JP, NejatyJahromy Y, Bauer M, Muhammad A, Schnakenburg G, Grimme S, Schiemann O, Menche D. Design, Synthesis, EPR-Studies and Conformational Bias of Novel Spin-Labeled DCC-Analogues for the Highly Regioselective Labeling of Aliphatic and Aromatic Carboxylic Acids. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27272435 DOI: 10.1002/Chem.201600528  0.329
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  0.37
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  0.334
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  0.344
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  0.319
2016 Masnyk M, Butkiewicz A, Górecki M, Luboradzki R, Bannwarth C, Grimme S, Frelek J. Synthesis and Comprehensive Structural and Chiroptical Characterization of Enones Derived from (-)-α-Santonin by Experiment and Theory. The Journal of Organic Chemistry. 81: 4588-600. PMID 27115057 DOI: 10.1021/Acs.Joc.6B00416  0.347
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  0.382
2016 Bannwarth C, Seibert J, Grimme S. Electronic Circular Dichroism of [16]Helicene With Simplified TD-DFT: Beyond the Single Structure Approach. Chirality. 28: 365-9. PMID 27071653 DOI: 10.1002/Chir.22594  0.38
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  0.304
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  0.327
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  0.349
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  0.341
2016 Schweez C, Shushkov P, Grimme S, Höger S. Synthesis and Dynamics of Nanosized Phenylene-Ethynylene-Butadiynylene Rotaxanes and the Role of Shape Persistence. Angewandte Chemie (International Ed. in English). 55: 3328-33. PMID 26836984 DOI: 10.1002/Anie.201509702  0.307
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  0.328
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  0.359
2015 Grimme S, Steinmetz M. A computationally efficient double hybrid density functional based on the random phase approximation. Physical Chemistry Chemical Physics : Pccp. PMID 26695184 DOI: 10.1039/C5Cp06600J  0.419
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  0.316
2015 Parac M, Etinski M, Peric M, Grimme S. A Theoretical Investigation of the Geometries and Binding Energies of Molecular Tweezer and Clip Host-Guest Systems. Journal of Chemical Theory and Computation. 1: 1110-8. PMID 26631654 DOI: 10.1021/Ct050122N  0.393
2015 Musina EI, Shamsieva AV, Strelnik ID, Gerasimova TP, Krivolapov DB, Kolesnikov IE, Grachova EV, Tunik SP, Bannwarth C, Grimme S, Katsyuba SA, Karasik AA, Sinyashin OG. Synthesis of novel pyridyl containing phospholanes and their polynuclear luminescent copper(i) complexes. Dalton Transactions (Cambridge, England : 2003). 45: 2250-60. PMID 26621131 DOI: 10.1039/C5Dt03346B  0.307
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  0.304
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  0.394
2015 Sure R, Grimme S. Comprehensive Benchmark of Association (Free) Energies of Realistic Host-Guest Complexes. Journal of Chemical Theory and Computation. 11: 3785-801. PMID 26574460 DOI: 10.1021/Acs.Jctc.5B00296  0.355
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  0.332
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  0.474
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  0.333
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  0.43
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  0.333
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  0.303
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  0.331
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  0.34
2015 Brandenburg JG, Maas T, Grimme S. Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs. The Journal of Chemical Physics. 142: 124104. PMID 25833562 DOI: 10.1063/1.4916070  0.391
2015 Bannwarth C, Grimme S. Electronic circular dichroism of highly conjugated π-systems: breakdown of the Tamm-Dancoff/configuration interaction singles approximation. The Journal of Physical Chemistry. A. 119: 3653-62. PMID 25798823 DOI: 10.1021/Acs.Jpca.5B01680  0.387
2015 Tasinato N, Grimme S. Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2 and (SO2)2. Physical Chemistry Chemical Physics : Pccp. 17: 5659-69. PMID 25623466 DOI: 10.1039/C4Cp05680A  0.421
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  0.318
2015 Antony J, Sure R, Grimme S. Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics. Chemical Communications (Cambridge, England). 51: 1764-74. PMID 25415491 DOI: 10.1039/C4Cc06722C  0.394
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 (Weinheim An Der Bergstrasse, Germany). 21: 280-9. PMID 25351963 DOI: 10.1002/Chem.201404404  0.321
2015 Jarzebski A, Bannwarth C, Tenten C, Benkhäuser C, Schnakenburg G, Grimme S, Lützen A. Synthesis, Chiral Resolution, and Absolute Configuration of Functionalized Tröger’s Base Derivatives: Part III Synthesis. 47: 3118-3132. DOI: 10.1055/S-0035-1560181  0.342
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  0.331
2015 Bannwarth C, Hansen A, Grimme S. The Association of Two “Frustrated” Lewis Pairs by State-of-the-Art Quantum Chemical Methods Israel Journal of Chemistry. 55: 235-242. DOI: 10.1002/Ijch.201400138  0.42
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  0.314
2015 Chatterjee I, Qu Z, Grimme S, Oestreich M. B(C6F5)3-katalysierter Diwasserstofftransfer von einem ungesättigten Kohlenwasserstoff auf einen anderen Angewandte Chemie. 127: 12326-12330. DOI: 10.1002/Ange.201504941  0.428
2014 Grimme S. A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations. Journal of Chemical Theory and Computation. 10: 4497-514. PMID 26588146 DOI: 10.1021/Ct500573F  0.411
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  0.392
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  0.383
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  0.39
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  0.339
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  0.325
2014 Zvereva EE, Grimme S, Katsyuba SA, Ermolaev VV, Arkhipova DA, Yan N, Miluykov VA, Sinyashin OG, Aleksandrov A. Solvation and stabilization of palladium nanoparticles in phosphonium-based ionic liquids: a combined infrared spectroscopic and density functional theory study. Physical Chemistry Chemical Physics : Pccp. 16: 20672-80. PMID 25158763 DOI: 10.1039/C4Cp02547D  0.3
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  0.387
2014 Meyer-Eppler G, Sure R, Schneider A, Schnakenburg G, Grimme S, Lützen A. Synthesis, chiral resolution, and absolute configuration of dissymmetric 4,15-difunctionalized [2.2]paracyclophanes. The Journal of Organic Chemistry. 79: 6679-87. PMID 24971748 DOI: 10.1021/Jo501212T  0.342
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  0.383
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  0.317
2014 Sure R, Antony J, Grimme S. Blind prediction of binding affinities for charged supramolecular host-guest systems: achievements and shortcomings of DFT-D3. The Journal of Physical Chemistry. B. 118: 3431-40. PMID 24588346 DOI: 10.1021/Jp411616B  0.334
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  0.345
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: 1663-71. PMID 24397383 DOI: 10.1021/Ja4121567  0.364
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  0.387
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  0.337
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  0.399
2014 Grimme S. A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules. The Journal of Chemical Physics. 138: 244104. PMID 23822224 DOI: 10.1063/1.4811331  0.413
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  0.325
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  0.394
2014 Moellmann J, Grimme S. DFT-D3 Study of Some Molecular Crystals The Journal of Physical Chemistry C. 118: 7615-7621. DOI: 10.1021/Jp501237C  0.332
2014 Bannwarth C, Grimme S. A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules Computational and Theoretical Chemistry. 1040: 45-53. DOI: 10.1016/J.Comptc.2014.02.023  0.375
2014 Goerigk L, Grimme S. Double-hybrid density functionals Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 576-600. DOI: 10.1002/Wcms.1193  0.675
2013 Risthaus T, Grimme S. Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes. Journal of Chemical Theory and Computation. 9: 1580-91. PMID 26587619 DOI: 10.1021/Ct301081N  0.381
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  0.379
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  0.409
2013 Gohr S, Grimme S, Söhnel T, Paulus B, Schwerdtfeger P. Pressure dependent stability and structure of carbon dioxide--a density functional study including long-range corrections. The Journal of Chemical Physics. 139: 174501. PMID 24206310 DOI: 10.1063/1.4826929  0.344
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  0.312
2013 Gansäuer A, Seddiqzai M, Dahmen T, Sure R, Grimme S. Computational study of the rate constants and free energies of intramolecular radical addition to substituted anilines. Beilstein Journal of Organic Chemistry. 9: 1620-9. PMID 24062821 DOI: 10.3762/Bjoc.9.185  0.384
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  0.309
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  0.421
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  0.4
2013 Zvereva EE, Grimme S, Katsyuba SA, Burganov TI, Zagidullin AA, Milyukov VA, Sinyashin OG. Application of time-dependent density functional theory and optical spectroscopy toward the rational design of novel 3,4,5-triaryl-1-R-1,2-diphospholes. The Journal of Physical Chemistry. A. 117: 6827-34. PMID 23841623 DOI: 10.1021/Jp4043914  0.378
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  0.338
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  0.314
2013 Sure R, Grimme S. Corrected small basis set Hartree-Fock method for large systems. Journal of Computational Chemistry. 34: 1672-85. PMID 23670872 DOI: 10.1002/Jcc.23317  0.399
2013 Grimme S. Towards first principles calculation of electron impact mass spectra of molecules. Angewandte Chemie (International Ed. in English). 52: 6306-12. PMID 23630109 DOI: 10.1002/Anie.201300158  0.307
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  0.332
2013 Jiang Y, Schirmer B, Blacque O, Fox T, Grimme S, Berke H. The "catalytic nitrosyl effect": NO bending boosting the efficiency of rhenium based alkene hydrogenations. Journal of the American Chemical Society. 135: 4088-102. PMID 23384075 DOI: 10.1021/Ja400135D  0.332
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  0.303
2013 Schirmer B, Grimme S. Quantum chemistry of FLPs and their activation of small molecules: methodological aspects. Topics in Current Chemistry. 332: 213-30. PMID 23277381 DOI: 10.1007/128_2012_389  0.423
2013 Antony J, Alameddine B, Jenny TA, Grimme S. Theoretical study of the stacking behavior of selected polycondensed aromatic hydrocarbons with various symmetries. The Journal of Physical Chemistry. A. 117: 616-25. PMID 23268560 DOI: 10.1021/Jp3075207  0.391
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  0.385
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  0.416
2013 Kubala D, Regeta K, Janečková R, Fedor J, Grimme S, Hansen A, Nesvadba P, Allan M. The electronic structure of TEMPO, its cation and anion Molecular Physics. 111: 2033-2040. DOI: 10.1080/00268976.2013.781695  0.309
2013 Greb L, Tussing S, Schirmer B, Oña-Burgos P, Kaupmees K, Lõkov M, Leito I, Grimme S, Paradies J. Electronic effects of triarylphosphines in metal-free hydrogen activation: a kinetic and computational study Chemical Science. 4: 2788. DOI: 10.1039/C3Sc50347J  0.335
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  0.348
2013 Uhl W, Tannert J, Layh M, Hepp A, Grimme S, Risthaus T. Cooperative Ge–N Bond Activation in Hydrogallation Products of Alkynyl(diethylamino)germanes (Et2N)nGe(C≡CtBu)4–n Organometallics. 32: 6770-6779. DOI: 10.1021/Om400543V  0.352
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  0.34
2013 Moellmann J, Grimme S. Influence of Crystal Packing on an Organometallic Ruthenium(IV) Complex Structure: The Right Distance for the Right Reason Organometallics. 32: 3784-3787. DOI: 10.1021/Om400386X  0.347
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  0.403
2013 Plois M, Wolf R, Hujo W, Grimme S. Towards Reagents for Bimetallic Activation Reactions: Polyhydride Complexes with Ru2H3, Ru2ZnH6, and Cu2Ru2H6 Cores European Journal of Inorganic Chemistry. 2013: 3039-3048. DOI: 10.1002/Ejic.201300233  0.306
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  0.36
2012 Hujo W, Grimme S. Performance of Non-Local and Atom-Pairwise Dispersion Corrections to DFT for Structural Parameters of Molecules with Noncovalent Interactions. Journal of Chemical Theory and Computation. 9: 308-15. PMID 26589033 DOI: 10.1021/Ct300813C  0.393
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  0.66
2012 Fishtik I, Grimme S. Accurate evaluation of the resonance energies of benzene and pyridine via cyclic reference state. Physical Chemistry Chemical Physics : Pccp. 14: 15888-96. PMID 23093113 DOI: 10.1039/C2Cp42677C  0.314
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  0.325
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  0.379
2012 Iali W, Petrović P, Pfeffer M, Grimme S, Djukic JP. The inhibition of iridium-promoted water oxidation catalysis (WOC) by cucurbit[n]urils. Dalton Transactions (Cambridge, England : 2003). 41: 12233-43. PMID 22930285 DOI: 10.1039/C2Dt31363D  0.309
2012 Grimme S. Supramolecular binding thermodynamics by dispersion-corrected density functional theory. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 9955-64. PMID 22782805 DOI: 10.1002/Chem.201200497  0.419
2012 Mück-Lichtenfeld C, Grimme S. Theoretical analysis of cooperative effects of small molecule activation by frustrated Lewis pairs. Dalton Transactions (Cambridge, England : 2003). 41: 9111-8. PMID 22595954 DOI: 10.1039/C2Dt30562C  0.372
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  0.381
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  0.317
2012 Kruse H, Grimme S. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems. The Journal of Chemical Physics. 136: 154101. PMID 22519309 DOI: 10.1063/1.3700154  0.403
2012 Grimme S. Comment on: "On the accuracy of DFT methods in reproducing ligand substitution energies for transition metal complexes in solution: the role of dispersive interactions" by H. Jacobsen and L. Cavallo. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 1407-9; author reply. PMID 22434512 DOI: 10.1002/Cphc.201200094  0.301
2012 Grimme S, Hujo W, Kirchner B. Performance of dispersion-corrected density functional theory for the interactions in ionic liquids. Physical Chemistry Chemical Physics : Pccp. 14: 4875-83. PMID 22378355 DOI: 10.1039/C2Cp24096C  0.402
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  0.328
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  0.475
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  0.327
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  0.365
2012 Hujo W, Grimme S. Performance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactions Journal of Cheminformatics. 4. DOI: 10.1186/1758-2946-4-S1-P56  0.423
2012 Li W, Grimme S, Krieg H, Möllmann J, Zhang J. Accurate Computation of Gas Uptake in Microporous Organic Molecular Crystals The Journal of Physical Chemistry C. 116: 8865-8871. DOI: 10.1021/Jp2112632  0.326
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  0.373
2012 Grimme S, Goerigk L, Fink RF. Spin-component-scaled electron correlation methods Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 886-906. DOI: 10.1002/Wcms.1110  0.659
2012 Grimme S, Mück-Lichtenfeld C. Accurate Computation of Structures and Strain Energies of Cyclophanes with Modern DFT Methods Israel Journal of Chemistry. 52: 180-192. DOI: 10.1002/Ijch.201100099  0.386
2011 Hujo W, Grimme S. Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions. Journal of Chemical Theory and Computation. 7: 3866-71. PMID 26598333 DOI: 10.1021/Ct200644W  0.368
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  0.679
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  0.67
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  0.332
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  0.668
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  0.316
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  0.376
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  0.316
2011 Korth M, Grimme S, Towler MD. The lithium-thiophene riddle revisited. The Journal of Physical Chemistry. A. 115: 11734-9. PMID 21877699 DOI: 10.1021/Jp204132G  0.365
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  0.409
2011 Antony J, Grimme S, Liakos DG, Neese F. Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods. The Journal of Physical Chemistry. A. 115: 11210-20. PMID 21842894 DOI: 10.1021/Jp203963F  0.409
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  0.48
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  0.336
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  0.328
2011 Hujo W, Grimme S. Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds. Physical Chemistry Chemical Physics : Pccp. 13: 13942-50. PMID 21594296 DOI: 10.1039/C1Cp20591A  0.427
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  0.372
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  0.693
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  0.69
2011 Grimme S, Djukic JP. Cation-cation "attraction": when London dispersion attraction wins over Coulomb repulsion. Inorganic Chemistry. 50: 2619-28. PMID 21309538 DOI: 10.1021/Ic102489K  0.392
2011 Banert K, Meier B, Penk E, Saha B, Würthwein EU, Grimme S, Rüffer T, Schaarschmidt D, Lang H. Highly strained 2,3-bridged 2H-azirines at the borderline of closed-shell molecules. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 1128-36. PMID 21243679 DOI: 10.1002/Chem.201002474  0.333
2011 Grimme S. n-Alkane isodesmic reaction energy errors in density functional theory are due to electron correlation effects. Organic Letters. 12: 4670-3. PMID 20863101 DOI: 10.1021/Ol1016417  0.382
2011 Grimme S. Density functional theory with London dispersion corrections Wires Computational Molecular Science. 1: 211-228. DOI: 10.1002/Wcms.30  0.376
2011 Husstedt WS, Wiehle S, Stillig C, Bergander K, Grimme S, Haufe G. Synthesis and Preferred Conformations of All Regio‐ and Diastereoisomeric Methyl 2,3‐Fluorohydroxyalkanoates European Journal of Organic Chemistry. 2011: 355-363. DOI: 10.1002/Ejoc.201001224  0.355
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  0.69
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  0.333
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  0.313
2010 Moellmann J, Grimme S. Importance of London dispersion effects for the packing of molecular crystals: a case study for intramolecular stacking in a bis-thiophene derivative. Physical Chemistry Chemical Physics : Pccp. 12: 8500-4. PMID 20603666 DOI: 10.1039/C003432K  0.373
2010 Mück-Lichtenfeld C, Grimme S, Kobryn L, Sygula A. Inclusion complexes of buckycatcher with C(60) and C(70). Physical Chemistry Chemical Physics : Pccp. 12: 7091-7. PMID 20517563 DOI: 10.1039/B925849C  0.319
2010 Huenerbein R, Schirmer B, Moellmann J, Grimme S. Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study. Physical Chemistry Chemical Physics : Pccp. 12: 6940-8. PMID 20461239 DOI: 10.1039/C003951A  0.431
2010 Grimme S, Antony J, Ehrlich S, Krieg H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. The Journal of Chemical Physics. 132: 154104. PMID 20423165 DOI: 10.1063/1.3382344  0.391
2010 Grimme S, Djukic JP. The crucial role of dispersion in the cohesion of nonbridged binuclear Os --> Cr and Os --> W adducts. Inorganic Chemistry. 49: 2911-9. PMID 20143784 DOI: 10.1021/Ic9024662  0.343
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  0.608
2010 Krieg H, Grimme S. Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder is not reversed! Molecular Physics. 108: 2655-2666. DOI: 10.1080/00268976.2010.519729  0.39
2010 Goerigk L, Grimme S. Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes The Journal of Chemical Physics. 132: 184103. DOI: 10.1063/1.3418614  0.672
2010 Grimme S, Schwabe T, Huenerbein R. Large Molecules - Small Energies: Challenges for Contemporary Quantum Chemistry Synlett. 2010: 1431-1441. DOI: 10.1055/S-0029-1219930  0.321
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  0.338
2010 Schwabe T, Grimme S. Calculation of Magnetic Couplings with Double-Hybrid Density Functionals The Journal of Physical Chemistry Letters. 1: 1201-1204. DOI: 10.1021/Jz100218Y  0.303
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  0.364
2010 Grimme S, Kruse H, Goerigk L, Erker G. Neue Einblicke in den Mechanismus der Diwasserstoff-Aktivierung durch frustrierte Lewis-Paare Angewandte Chemie. 122: 1444-1447. DOI: 10.1002/Ange.200905484  0.623
2010 Chatterjee I, Jana CK, Steinmetz M, Grimme S, Studer A. Copper-Catalyzed Enantioselective [2+2] Cycloadditions of 2-Nitrosopyridine with Ketenes Advanced Synthesis & Catalysis. 352: 945-948. DOI: 10.1002/Adsc.201000153  0.333
2009 Neese F, Schwabe T, Kossmann S, Schirmer B, Grimme S. Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics. Journal of Chemical Theory and Computation. 5: 3060-73. PMID 26609985 DOI: 10.1021/Ct9003299  0.372
2009 Korth M, Grimme S. "Mindless" DFT Benchmarking. Journal of Chemical Theory and Computation. 5: 993-1003. PMID 26609608 DOI: 10.1021/Ct800511Q  0.392
2009 Bucher G, Grimme S, Huenerbein R, Auer AA, Mucke E, Köhler F, Siegwarth J, Herges R. Is the [9]annulene cation a Möbius annulene? Angewandte Chemie (International Ed. in English). 48: 9971-4. PMID 19937873 DOI: 10.1002/Anie.200900886  0.306
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  0.303
2009 Antony J, Brüske B, Grimme S. Cooperativity in noncovalent interactions of biologically relevant molecules. Physical Chemistry Chemical Physics : Pccp. 11: 8440-7. PMID 19774274 DOI: 10.1039/B907260H  0.397
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  0.668
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  0.327
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  0.69
2009 Schwabe T, Grimme S. Benzenium-ethene complex: a fundamental problem for standard second-order Møller-Plesset theory. The Journal of Physical Chemistry. A. 113: 3005-8. PMID 19320511 DOI: 10.1021/Jp9003938  0.355
2009 Neese F, Hansen A, Wennmohs F, Grimme S. Accurate theoretical chemistry with coupled pair models. Accounts of Chemical Research. 42: 641-8. PMID 19296607 DOI: 10.1021/Ar800241T  0.369
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  0.361
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  0.331
2009 Pitonák M, Neogrády P, Cerný J, Grimme S, Hobza P. Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 282-9. PMID 19115327 DOI: 10.1002/Cphc.200800718  0.373
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  0.688
2009 Pluhácková K, Grimme S, Hobza P. On the importance of electron correlation effects for the intramolecular stacking geometry of a bis-thiophene derivative. The Journal of Physical Chemistry. A. 112: 12469-74. PMID 18998658 DOI: 10.1021/Jp8051664  0.408
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  0.314
2009 Hyla-Kryspin I, Grimme S, Djukic J. The Cr−Mn Interaction insyn-Facial [Tricarbonyl(benzyl)chromium]manganesetricarbonyl Complexes: A Non-Covalent Metal−Metal Bond Organometallics. 28: 1001-1013. DOI: 10.1021/Om8009975  0.355
2009 Kruse H, Grimme S. Accurate Quantum Chemical Description of Non-Covalent Interactions in Hydrogen Filled Endohedral Fullerene Complexes The Journal of Physical Chemistry C. 113: 17006-17010. DOI: 10.1021/Jp904542K  0.325
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  0.355
2009 Elschenbroich C, Grimme S, Haddadpour S, Matar M, Nowotny M, Uhl W, Vogelpohl A. Dialkyl-[5]trovacenylethinylaluminium- und -gallium Verbindungen {[5]Trovacenyl = (η7-C7H7)V(η5-C5H4-)} - Zur Frage magnetischer Austauschwechselwirkung über Trenngruppen mit Elektronenmangel-Bindungssegmenten Zeitschrift FüR Anorganische Und Allgemeine Chemie. 635: 2027-2033. DOI: 10.1002/Zaac.200900181  0.323
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: 888-91. PMID 26621229 DOI: 10.1021/Ct800003N  0.354
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  0.453
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  0.642
2008 Hyla-Kryspin I, Grimme S, Hruschka S, Haufe G. Conformational preferences and basicities of monofluorinated cyclopropyl amines in comparison to cyclopropylamine and 2-fluoroethylamine. Organic & Biomolecular Chemistry. 6: 4167-75. PMID 18972047 DOI: 10.1039/B810108F  0.332
2008 Grimme S, Mück-Lichtenfeld C, Antony J. Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2. Physical Chemistry Chemical Physics : Pccp. 10: 3327-34. PMID 18535714 DOI: 10.1039/B803508C  0.373
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  0.39
2008 Grimme S, Mück-Lichtenfeld C. Calculation of conformational energies and optical rotation of the most simple chiral alkane. Chirality. 20: 1009-15. PMID 18335485 DOI: 10.1002/Chir.20551  0.385
2008 Schwabe T, Grimme S. Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost. Accounts of Chemical Research. 41: 569-79. PMID 18324790 DOI: 10.1021/Ar700208H  0.451
2008 Moriya M, Fröhlich R, Kehr G, Erker G, Grimme S. Structural Features of [(CpPPh2AuCl)2ZrCl2]: exploring the limits of aurophilic interactions. Chemistry, An Asian Journal. 3: 753-8. PMID 18288658 DOI: 10.1002/Asia.200700353  0.329
2008 Korth M, Lüchow A, Grimme S. Toward the exact solution of the electronic Schrödinger equation for noncovalent molecular interactions: worldwide distributed quantum monte carlo calculations. The Journal of Physical Chemistry. A. 112: 2104-9. PMID 18201073 DOI: 10.1021/Jp077592T  0.371
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  0.414
2008 Spies P, Fröhlich R, Kehr G, Erker G, Grimme S. Structural importance of secondary interactions in molecules: origin of unconventional conformations of phosphine-borane adducts. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 333-43. PMID 17896334 DOI: 10.1002/Chem.200700649  0.306
2008 Schwabe T, Neese F, Grimme S. Latest developments and applications of double-hybrid density functionals Chemistry Central Journal. 2. DOI: 10.1186/1752-153X-2-S1-P47  0.385
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  0.328
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  0.36
2008 Gansäuer A, Ndene N, Lauterbach T, Justicia J, Winkler I, Mück-Lichtenfeld C, Grimme S. Titanocene catalyzed opening of oxetanes Tetrahedron. 64: 11839-11845. DOI: 10.1016/J.Tet.2008.08.107  0.327
2008 Hyla-Kryspin I, Haufe G, Grimme S. MP2 and QCISD(T) study on the convergence of interaction energies of weak O–H⋯F–C, C–H⋯O, and C–H⋯F–C hydrogen bridges Chemical Physics. 346: 224-236. DOI: 10.1016/J.Chemphys.2008.02.023  0.363
2008 Huenerbein R, Grimme S. Time-dependent density functional study of excimers and exciplexes of organic molecules Chemical Physics. 343: 362-371. DOI: 10.1016/J.Chemphys.2007.08.005  0.401
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  0.321
2008 Schwabe T, Grimme S. Theoretical Description of Substituent Effects in Electrophilic Aromatic Substitution Reactions European Journal of Organic Chemistry. 2008: 5928-5935. DOI: 10.1002/Ejoc.200800652  0.399
2008 Paletta M, Klaes M, Neumann B, Stammler H, Grimme S, Mattay J. Cavity-Extended Inherently Chiral Resorcin[4]arenes: Synthesis and Chiroptical Properties of the Cycloenantiomers European Journal of Organic Chemistry. 2008: 555-562. DOI: 10.1002/Ejoc.200700802  0.324
2007 Schmidt TJ, Vössing S, Klaes M, Grimme S. An aryldihydronaphthalene lignan with a novel type of ring system and further new lignans from linum perenne L. Planta Medica. 73: 1574-80. PMID 18067061 DOI: 10.1055/S-2007-993748  0.322
2007 Grimme S, Neese F. Double-hybrid density functional theory for excited electronic states of molecules. The Journal of Chemical Physics. 127: 154116. PMID 17949141 DOI: 10.1063/1.2772854  0.416
2007 Uhl W, Vinogradov A, Grimme S. C-H bond activation by hyperconjugation with Al-C bonds and by chelating coordination of the hydride ion. Journal of the American Chemical Society. 129: 11259-64. PMID 17705491 DOI: 10.1021/Ja073657U  0.339
2007 Mori T, Grimme S, Inoue Y. A combined experimental and theoretical study on the conformation of multiarmed chiral aryl ethers. The Journal of Organic Chemistry. 72: 6998-7010. PMID 17665959 DOI: 10.1021/Jo071216N  0.364
2007 Schwabe T, Grimme S. Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability. Physical Chemistry Chemical Physics : Pccp. 9: 3397-406. PMID 17664963 DOI: 10.1039/B704725H  0.404
2007 Piacenza M, Hyla-Kryspin I, Grimme S. A comparative quantum chemical study of the ruthenium catalyzed olefin metathesis. Journal of Computational Chemistry. 28: 2275-85. PMID 17639503 DOI: 10.1002/Jcc.20709  0.402
2007 Mori T, Inoue Y, Grimme S. Quantum chemical study on the circular dichroism spectra and specific rotation of donor-acceptor cyclophanes. The Journal of Physical Chemistry. A. 111: 7995-8006. PMID 17629260 DOI: 10.1021/Jp073596M  0.396
2007 Mori T, Inoue Y, Grimme S. Experimental and theoretical study of the CD spectra and conformational properties of axially chiral 2,2'-, 3,3'-, and 4,4'-biphenol ethers. The Journal of Physical Chemistry. A. 111: 4222-34. PMID 17472357 DOI: 10.1021/Jp071709W  0.346
2007 Neese F, Schwabe T, Grimme S. Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications. The Journal of Chemical Physics. 126: 124115. PMID 17411116 DOI: 10.1063/1.2712433  0.394
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  0.357
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  0.347
2007 Grimme S, Antony J, Schwabe T, Mück-Lichtenfeld C. Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules. Organic & Biomolecular Chemistry. 5: 741-58. PMID 17315059 DOI: 10.1039/B615319B  0.408
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  0.425
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  0.353
2007 Mori T, Inoue Y, Grimme S. Time dependent density functional theory calculations for electronic circular dichroism spectra and optical rotations of conformationally flexible chiral donor-acceptor dyad. The Journal of Organic Chemistry. 71: 9797-806. PMID 17168599 DOI: 10.1021/Jo061855I  0.393
2007 Grimme S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. Journal of Computational Chemistry. 27: 1787-99. PMID 16955487 DOI: 10.1002/Jcc.20495  0.418
2007 Grimme S. Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods. The Journal of Physical Chemistry. A. 109: 3067-77. PMID 16833631 DOI: 10.1021/Jp050036J  0.403
2007 Grimme S. Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory. Angewandte Chemie (International Ed. in English). 45: 4460-4. PMID 16739150 DOI: 10.1002/Anie.200600448  0.306
2007 Dierksen M, Grimme S. A theoretical study of the chiroptical properties of molecules with isotopically engendered chirality. The Journal of Chemical Physics. 124: 174301. PMID 16689565 DOI: 10.1063/1.2191044  0.357
2007 Grimme S. Semiempirical hybrid density functional with perturbative second-order correlation. The Journal of Chemical Physics. 124: 034108. PMID 16438568 DOI: 10.1063/1.2148954  0.423
2007 Diedrich C, Lüchow A, Grimme S. Weak intermolecular interactions calculated with diffusion Monte Carlo. The Journal of Chemical Physics. 123: 184106. PMID 16292898 DOI: 10.1063/1.2110165  0.332
2007 Dierksen M, Grimme S. An efficient approach for the calculation of Franck-Condon integrals of large molecules. The Journal of Chemical Physics. 122: 244101. PMID 16035740 DOI: 10.1063/1.1924389  0.341
2007 Piacenza M, Grimme S. Van der Waals interactions in aromatic systems: structure and energetics of dimers and trimers of pyridine. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1554-8. PMID 16013080 DOI: 10.1002/Cphc.200500100  0.394
2007 Mück-lichtenfeld C, Grimme S. Structure and binding energies of the porphine dimer Molecular Physics. 105: 2793-2798. DOI: 10.1080/00268970701635543  0.367
2007 Grimme S, Mück-Lichtenfeld C, Antony J. Noncovalent Interactions between Graphene Sheets and in Multishell (Hyper)Fullerenes The Journal of Physical Chemistry C. 111: 11199-11207. DOI: 10.1021/Jp0720791  0.337
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  0.354
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  0.407
2007 Marhold M, Wittmann U, Grimme S, Takahashi T, Haufe G. Synthesis of optically active 2-fluoroalk-1-en-3-yl esters and chirality transfer in their Claisen-type rearrangements Journal of Fluorine Chemistry. 128: 1306-1317. DOI: 10.1016/J.Jfluchem.2007.05.017  0.309
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  0.417
2006 Dierker G, Kehr G, Fröhlich R, Erker G, Grimme S. Stereo-electronic interaction in complex molecules: cyclopropyl conjugation with Lewis acidic centres across connecting carbon-carbon triple bonds. Chemical Communications (Cambridge, England). 3912-4. PMID 17268668 DOI: 10.1039/B607906G  0.351
2006 Schwabe T, Grimme S. Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects. Physical Chemistry Chemical Physics : Pccp. 8: 4398-401. PMID 17001405 DOI: 10.1039/B608478H  0.357
2006 Kreickmann T, Diedrich C, Pape T, Huynh HV, Grimme S, Hahn FE. Metallosupramolecular chemistry with bis(benzene-o-dithiolato) ligands. Journal of the American Chemical Society. 128: 11808-19. PMID 16953620 DOI: 10.1021/Ja063655U  0.303
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  0.362
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  0.397
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. The Journal of Organic Chemistry. 71: 976-82. PMID 16438509 DOI: 10.1021/Jo0518654  0.325
2006 Piacenza M, Grimme S. Van der Waals complexes of polar aromatic molecules: unexpected structures for dimers of azulene. Journal of the American Chemical Society. 127: 14841-8. PMID 16231938 DOI: 10.1021/Ja053613Q  0.386
2006 Siering C, Grimme S, Waldvogel SR. Direct assignment of enantiofacial discrimination on single heterocyclic substrates by self-induced CD. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 1877-88. PMID 15674980 DOI: 10.1002/Chem.200401002  0.302
2006 Diedrich C, Lüchow A, Grimme S. Performance of diffusion Monte Carlo for the first dissociation energies of transition metal carbonyls. The Journal of Chemical Physics. 122: 021101. PMID 15638563 DOI: 10.1063/1.1846654  0.335
2006 Braun M, Hohmann A, Rahematpura J, Bühne C, Grimme S. Synthesis and determination of the absolute configuration of fugomycin and desoxyfugomycin: CD spectroscopy and fungicidal activity of butenolides. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 4584-93. PMID 15378637 DOI: 10.1002/Chem.200400132  0.328
2006 Dierksen M, Grimme S. Density functional calculations of the vibronic structure of electronic absorption spectra. The Journal of Chemical Physics. 120: 3544-54. PMID 15268516 DOI: 10.1063/1.1642595  0.397
2006 Grimme S. On the importance of electron correlation effects for the pi-pi interactions in cyclophanes. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 3423-9. PMID 15252788 DOI: 10.1002/Chem.200400091  0.42
2006 Hyla-Kryspin I, Haufe G, Grimme S. Weak hydrogen bridges: a systematic theoretical study on the nature and strength of C--H...F--C interactions. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 3411-22. PMID 15252787 DOI: 10.1002/Chem.200305584  0.345
2006 Živanov S, Ibanescu BC, Paech M, Poffet M, Baettig P, Sergenton A, Grimme S, Allan M. Dissociative electron attachment and electron energy-loss spectra of phenyl azide Journal of Physics B: Atomic, Molecular and Optical Physics. 40: 101-109. DOI: 10.1088/0953-4075/40/1/009  0.317
2006 Holtgrewe C, Diedrich C, Pape T, Grimme S, Hahn FE. Rearrangement of Electron-RichN-Allyldibenzotetraazafulvalenes –An Experimental and Theoretical Study European Journal of Organic Chemistry. 2006: 3116-3124. DOI: 10.1002/Ejoc.200600087  0.361
2006 Piacenza M, Rakow J, Hyla-Kryspin I, Grimme S. Theoretical Study of the Effects of Phosphane Substituents on the Bonding Properties of Acetylene with Ni(PR3)2 (R = H, CH3, F, CF3, C6H5) European Journal of Inorganic Chemistry. 2006: 213-221. DOI: 10.1002/Ejic.200500661  0.348
2005 Bauer A, Westkämper F, Grimme S, Bach T. Catalytic enantioselective reactions driven by photoinduced electron transfer. Nature. 436: 1139-40. PMID 16121176 DOI: 10.1038/Nature03955  0.351
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  0.308
2005 Hyla-Kryspin I, Grimme S, Büker HH, Nibbering NM, Cottet F, Schlosser M. The gas phase acidity of oligofluorobenzenes and oligochlorobenzenes: about the additivity or non-additivity of substituent effects. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 1251-6. PMID 15627948 DOI: 10.1002/Chem.200400967  0.38
2005 Grimme S. Accurate description of van der Waals complexes by density functional theory including empirical corrections. Journal of Computational Chemistry. 25: 1463-73. PMID 15224390 DOI: 10.1002/Jcc.20078  0.45
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  0.372
2004 Piacenza M, Grimme S. Systematic quantum chemical study of DNA-base tautomers. Journal of Computational Chemistry. 25: 83-99. PMID 14634996 DOI: 10.1002/Jcc.10365  0.409
2004 Fraser-Reid B, Grimme S, Piacenza M, Mach M, Schlueter U. Orthoesters versus 2-O-acyl glycosides as glycosyl donors: theorectical and experimental studies. Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 4687-92. PMID 14566874 DOI: 10.1002/Chem.200304856  0.329
2004 Grimme S. Improved third-order Møller-Plesset perturbation theory. Journal of Computational Chemistry. 24: 1529-37. PMID 12925997 DOI: 10.1002/Jcc.10320  0.403
2004 Diedrich C, Causemann S, Grimme S. Density functional calculations of the frequency-dependent optical rotation: Comparison of theory and experiment for the gas phase Journal of Computational Methods in Sciences and Engineering. 4: 293-300. DOI: 10.3233/Jcm-2004-4306  0.333
2004 Erker G, Venne-Dunker S, Kehr G, Kleigrewe N, Fröhlich R, Mück-Lichtenfeld C, Grimme S. Evidence for a Carbon−Carbon Coupling Reaction To Proceed through a Planar-Tetracoordinate Carbon Intermediate Organometallics. 23: 4391-4395. DOI: 10.1021/Om0495628  0.346
2004 Hyla-Kryspin I, Grimme S. Comprehensive Study of the Thermochemistry of First-Row Transition Metal Compounds by Spin Component Scaled MP2 and MP3 Methods Organometallics. 23: 5581-5592. DOI: 10.1021/Om049521B  0.301
2004 Dierksen M, Grimme S. The Vibronic Structure of Electronic Absorption Spectra of Large Molecules:  A Time-Dependent Density Functional Study on the Influence of “Exact” Hartree−Fock Exchange The Journal of Physical Chemistry A. 108: 10225-10237. DOI: 10.1021/Jp047289H  0.388
2004 Gerenkamp M, Grimme S. Spin-component scaled second-order Møller–Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies Chemical Physics Letters. 392: 229-235. DOI: 10.1016/J.Cplett.2004.05.063  0.355
2004 Grimme S, Izgorodina EI. Calculation of 0–0 excitation energies of organic molecules by CIS(D) quantum chemical methods Chemical Physics. 305: 223-230. DOI: 10.1016/J.Chemphys.2004.06.050  0.652
2004 Gansäuer A, Rinker B, Ndene-Schiffer N, Pierobon M, Grimme S, Gerenkamp M, Mück-Lichtenfeld C. A Radical Roundabout for an Unprecedented Tandem Reaction Including a Homolytic Substitution with a Titanium-Oxygen Bond European Journal of Organic Chemistry. 2004: 2337-2351. DOI: 10.1002/Ejoc.200400001  0.345
2003 Grimme S, Parac M. Substantial errors from time-dependent density functional theory for the calculation of excited states of large pi systems. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 4: 292-5. PMID 12674603 DOI: 10.1002/Cphc.200390047  0.323
2003 Ernst C, Piacenza M, Grimme S, Klaffke W. Epoxidation of C-branched glycals: unexpected stereochemical results and their theoretical rationale. Carbohydrate Research. 338: 231-6. PMID 12543555 DOI: 10.1016/S0008-6215(02)00406-8  0.327
2003 Tatchen J, Kleinschmidt M, Marian CM, Parac M, Grimme S. Quantum Chemical Investigation of Spin-Forbidden Transitions in Dithiosuccinimide Zeitschrift FüR Physikalische Chemie. 217: 205-230. DOI: 10.1524/Zpch.217.3.205.20464  0.328
2003 Vagedes D, Erker G, Kehr G, Fröhlich R, Grimme S, Mück-Lichtenfeld C. Formation of a Doubly C,N-Bridged Six-Membered Metallacyclic Bis[(2-imidazolyl)zirconocene] Dication Zeitschrift FüR Naturforschung B. 58: 305-310. DOI: 10.1515/Znb-2003-0409  0.309
2003 Grimme S. Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies The Journal of Chemical Physics. 118: 9095-9102. DOI: 10.1063/1.1569242  0.41
2003 Vagedes D, Erker G, Kehr G, Bergander K, Kataeva O, Fröhlich R, Grimme S, Mück-Lichtenfeld C. Tris(pentafluorophenyl)borane adducts of substituted imidazoles: conformational features and chemical behavior upon deprotonation Dalton Transactions. 1337-1344. DOI: 10.1039/B210030B  0.326
2003 Diedrich C, Grimme S. Systematic Investigation of Modern Quantum Chemical Methods to Predict Electronic Circular Dichroism Spectra The Journal of Physical Chemistry A. 107: 2524-2539. DOI: 10.1021/Jp0275802  0.386
2003 Neiss C, Saalfrank P, Parac M, Grimme S. Quantum Chemical Calculation of Excited States of Flavin-Related Molecules The Journal of Physical Chemistry A. 107: 140-147. DOI: 10.1021/Jp021671H  0.404
2003 Parac M, Grimme S. A TDDFT study of the lowest excitation energies of polycyclic aromatic hydrocarbons Chemical Physics. 292: 11-21. DOI: 10.1016/S0301-0104(03)00250-7  0.378
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  0.354
2002 Grimme S, Bahlmann A, Haufe G. Ab initio calculations for the optical rotations of conformationally flexible molecules: a case study on six-, seven-, and eight-membered fluorinated cycloalkanol esters. Chirality. 14: 793-7. PMID 12395396 DOI: 10.1002/Chir.10140  0.338
2002 Parac M, Grimme S. Comparison of Multireference Møller−Plesset Theory and Time-Dependent Methods for the Calculation of Vertical Excitation Energies of Molecules† The Journal of Physical Chemistry A. 106: 6844-6850. DOI: 10.1021/Jp020550E  0.402
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  0.361
2002 Vagedes D, Kehr G, König D, Wedeking K, Fröhlich R, Erker G, Mück-Lichtenfeld C, Grimme S. Formation of Isomeric BAr3 Adducts of 2-Lithio-N-methylimidazole European Journal of Inorganic Chemistry. 2002: 2015-2021. DOI: 10.1002/1099-0682(200208)2002:8<2015::Aid-Ejic2015>3.0.Co;2-8  0.331
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. Angewandte Chemie (International Ed. in English). 40: 2468-2471. PMID 29712279 DOI: 10.1002/1521-3773(20010702)40:13<2468::Aid-Anie2468>3.0.Co;2-F  0.309
2001 Garoufalis CS, Zdetsis AD, Grimme S. High level ab initio calculations of the optical gap of small silicon quantum dots. Physical Review Letters. 87: 276402. PMID 11800900 DOI: 10.1103/Physrevlett.87.276402  0.316
2001 Bulliard C, Allan M, Grimme S. Electron energy loss and dissociative electron attachment spectroscopy of methyl vinyl ether and related compounds International Journal of Mass Spectrometry. 205: 43-55. DOI: 10.1016/S1387-3806(00)00283-9  0.33
2001 Grimme S. Calculation of frequency dependent optical rotation using density functional response theory Chemical Physics Letters. 339: 380-388. DOI: 10.1016/S0009-2614(01)00356-6  0.333
2001 Grimme S, Parac M, Waletzke M. On the importance of third- and fourth-order corrections in multi-reference Møller–Plesset theory Chemical Physics Letters. 334: 99-106. DOI: 10.1016/S0009-2614(00)01408-1  0.347
2001 PARUSEL ABJ, GRIMME S. DFT/MRCI calculations on the excited states of porphyrin, hydroporphyrins, tetrazaporphyrins and metalloporphyrins Journal of Porphyrins and Phthalocyanines. 5: 225-232. DOI: 10.1002/Jpp.310  0.331
2001 Haselbach E, Allan M, Bally T, Bednarek P, Sergenton A, de Meijere A, Kozhushkov S, Piacenza M, Grimme S. Spiro[4.4]nonatetraene and its Positive and Negative Radical Ions: Molectronic Structure Investigations Helvetica Chimica Acta. 84: 1670-1693. DOI: 10.1002/1522-2675(20010613)84:6<1670::Aid-Hlca1670>3.0.Co;2-K  0.334
2000 Grimme S, Waletzke M. Multi-reference Møller–Plesset theory: computational strategies for large molecules Physical Chemistry Chemical Physics. 2: 2075-2081. DOI: 10.1039/B000177P  0.36
2000 Parusel ABJ, Grimme S. A Theoretical Study of the Excited States of Chlorophyllaand Pheophytina The Journal of Physical Chemistry B. 104: 5395-5398. DOI: 10.1021/Jp000346W  0.355
2000 Woeller M, Grimme S, Peyerimhoff SD, Danovich D, Filatov M, Shaik S. A Theoretical Study of the Radiationless Decay Mechanism of Cyclic Alkenes in the Lowest Triplet State The Journal of Physical Chemistry A. 104: 5366-5373. DOI: 10.1021/Jp0003398  0.372
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  0.36
2000 Filatov M, Shaik S, Woeller M, Grimme S, Peyerimhoff S. Locked alkenes with a short triplet state lifetime Chemical Physics Letters. 316: 135-140. DOI: 10.1016/S0009-2614(99)00965-3  0.325
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  0.394
2000 Harvey JN, Grimme S, Woeller M, Peyerimhoff SD, Danovich D, Shaik S. Computational prediction of the ISC rate for triplet norbornene Chemical Physics Letters. 322: 358-362. DOI: 10.1016/S0009-2614(00)00442-5  0.342
1999 Grimme S, Waletzke M. A combination of Kohn–Sham density functional theory and multi-reference configuration interaction methods The Journal of Chemical Physics. 111: 5645-5655. DOI: 10.1063/1.479866  0.366
1999 Mühlpfordt A, Schanz R, Ernsting NP, Farztdinov V, Grimme S. Coumarin 153 in the gas phase: optical spectra and quantum chemical calculations Physical Chemistry Chemical Physics. 1: 3209-3218. DOI: 10.1039/A902491C  0.326
1999 Grimme S, Peyerimhoff SD, Bouas-Laurent H, Desvergne J, Becker H, Sarge SM, Dreeskamp H. Calorimetric and quantum chemical studies of some photodimers of anthracenes Physical Chemistry Chemical Physics. 1: 2457-2462. DOI: 10.1039/A900965E  0.345
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  0.334
1999 Bulliard C, Allan M, Wirtz G, Haselbach E, Zachariasse KA, Detzer N, Grimme S. Electron Energy Loss and DFT/SCI Study of the Singlet and Triplet Excited States of Aminobenzonitriles and Benzoquinuclidines:  Role of the Amino Group Twist Angle The Journal of Physical Chemistry A. 103: 7766-7772. DOI: 10.1021/Jp990922S  0.335
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  0.347
1999 Djojo F, Hirsch A, Grimme S. The Addition Patterns of C60 Trisadducts Involving the Positional Relationships e and trans‐n (n = 2–4): Isolation, Properties, and Determination of the Absolute Configuration of Tris(malonates) and Tris[bis(oxazolines)] European Journal of Organic Chemistry. 1999: 3027-3039. DOI: 10.1002/(Sici)1099-0690(199911)1999:11<3027::Aid-Ejoc3027>3.0.Co;2-S  0.308
1998 Kiupel B, Niederalt C, Nieger M, Grimme S, Vögtle F. "Geländer" Helical Molecules. Angewandte Chemie (International Ed. in English). 37: 3031-3034. PMID 29711136 DOI: 10.1002/(Sici)1521-3773(19981116)37:21<3031::Aid-Anie3031>3.0.Co;2-K  0.309
1998 Parusel ABJ, Nowak W, Grimme S, Köhler G. Comparative Theoretical Study on Charge-Transfer Fluorescence Probes:  6-Propanoyl-2-(N,N-dimethylamino)naphthalene and Derivatives The Journal of Physical Chemistry A. 102: 7149-7156. DOI: 10.1021/Jp981540+  0.305
1998 Huber V, Asmis KR, Sergenton A, Allan M, Grimme S. Electron Energy Loss and DFT/SCI Study of the Singlet and Triplet Excited States and Electron Attachment Energies of Tetramethylsilane, Hexamethyldisilane, Tris(trimethylsilyl)silane, and Tetramethoxysilane The Journal of Physical Chemistry A. 102: 3524-3531. DOI: 10.1021/Jp980537N  0.353
1998 Parusel ABJ, Köhler G, Grimme S. Density Functional Study of Excited Charge Transfer State Formation in 4-(N,N-Dimethylamino)benzonitrile The Journal of Physical Chemistry A. 102: 6297-6306. DOI: 10.1021/Jp9800867  0.325
1998 Grimme S. Continuous symmetry measures for electronic wavefunctions Chemical Physics Letters. 297: 15-22. DOI: 10.1016/S0009-2614(98)01101-4  0.347
1998 Grimme S, Woeller M, Peyerimhoff SD, Danovich D, Shaik S. Theoretical study of the radiationless decay channels of triplet state norbornene Chemical Physics Letters. 287: 601-607. DOI: 10.1016/S0009-2614(98)00179-1  0.353
1998 Grimme S, Pischel I, Laufenberg S, V�gtle F. Synthesis, structure, and chiroptical properties of the first 4-Oxa[7]Paracyclophane Chirality. 10: 147-153. DOI: 10.1002/Chir.23  0.372
1998 Grimme S, Harren J, Sobanski A, Vögtle F. Structure/Chiroptics Relationships of Planar Chiral and Helical Molecules European Journal of Organic Chemistry. 1998: 1491-1509. DOI: 10.1002/(Sici)1099-0690(199808)1998:8<1491::Aid-Ejoc1491>3.0.Co;2-6  0.372
1997 Pulm F, Schramm J, Hormes J, Grimme S, Peyerimhoff SD. Theoretical and experimental investigations of the electronic circular dichroism and absorption spectra of bicyclic ketones Chemical Physics. 224: 143-155. DOI: 10.1016/S0301-0104(97)00258-9  0.36
1997 Grimme S. Bond and atomization energies of C60 and C70 fullerenes Journal of Molecular Structure-Theochem. 301-305. DOI: 10.1016/S0166-1280(96)04931-7  0.345
1996 Grimme S, Pischel I, Nieger M, Vögtle F. X-Ray and quantum chemical studies of strained phenanthrenes Journal of the Chemical Society-Perkin Transactions 1. 2771-2774. DOI: 10.1039/P29960002771  0.317
1996 Frank I, Grimme S, Peyerimhoff SD. Quantum Chemical Investigations of the Thermal and Photoinduced Proton-Transfer Reactions of 2-(2‘,4‘-Dinitrobenzyl)pyridine The Journal of Physical Chemistry. 100: 16187-16194. DOI: 10.1021/Jp960923+  0.355
1996 Grimme S. Theoretical Bond and Strain Energies of Molecules Derived from Properties of the Charge Density at Bond Critical Points Journal of the American Chemical Society. 118: 1529-1534. DOI: 10.1021/Ja9532751  0.349
1996 Pohlers G, Dreeskamp H, Grimme S. The mechanism of photochemical CO or CS bond cleavage in aryl (thio) ethers Journal of Photochemistry and Photobiology a: Chemistry. 95: 41-49. DOI: 10.1016/1010-6030(95)04239-3  0.354
1996 Issberner J, Böhme M, Grimme S, Nieger M, Paulus W, Vögtle F. Poly(amine/imine) dendrimers bearing planar chiral terminal groups - synthesis and chiroptical properties Tetrahedron-Asymmetry. 7: 2223-2232. DOI: 10.1016/0957-4166(96)00277-7  0.338
1996 Pischel I, Grimme S, Kotila S, Nieger M, Vögtle F. A configurationally stable pyrrolohelicene: experimental and theoretical structure-chiroptic relationships Tetrahedron: Asymmetry. 7: 109-116. DOI: 10.1016/0957-4166(95)00427-0  0.374
1996 Grimme S. Density functional calculations with configuration interaction for the excited states of molecules Chemical Physics Letters. 259: 128-137. DOI: 10.1016/0009-2614(96)00722-1  0.383
1995 Frank I, Grimme S, Peyerimhoff SD, Sauter B, Bräuchle C. Theoretical investigation of the relation of hole‐burning properties and the electronic structure of chemisorbed dyes The Journal of Chemical Physics. 103: 219-226. DOI: 10.1063/1.469635  0.349
1995 Wortmann-Saleh D, Grimme S, Engels B, Müller D, Vögtle F. A study of the N-inversion barrier and the circular dichroism spectra of 1-thia-10-aza[2.2]metacyclophane Journal of the Chemical Society-Perkin Transactions 1. 1185-1189. DOI: 10.1039/P29950001185  0.346
1995 Frank I, Grimme S, von Arnin M, Peyerimhoff SD. The solvent shift in the excitation of CH2O · nH2O: An MRD-CI investigation using effective potentials for the representation of the water molecules Chemical Physics. 199: 145-153. DOI: 10.1016/0301-0104(95)00223-B  0.35
1995 Niederalt C, Grimme S, Peyerimhoff S. Ab initio theoretical study of the electronic absorption spectra of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene and phenanthrene Chemical Physics Letters. 245: 455-462. DOI: 10.1016/0009-2614(95)01012-X  0.369
1994 Frank I, Grimme S, Peyerimhoff SD. Ab Initio Study of the Isomerization of Substituted Benzenes and [6]Paracyclophanes to the Dewar Benzene Isomers Journal of the American Chemical Society. 116: 5949-5953. DOI: 10.1021/Ja00092A051  0.351
1994 Pohlers G, Grimme S, Dreeskamp H. Chemically induced dynamic nuclear polarization and fluorescence spectroscopy studies of the CO bond cleavage of α- and β-1,1-dimethylallyl-naphthylether Journal of Photochemistry and Photobiology a: Chemistry. 79: 153-162. DOI: 10.1016/1010-6030(93)03748-6  0.313
1994 Grimme S. MRD-CI studies of vertical excitation energies of unsaturated hydrocarbon molecules Journal of Computational Chemistry. 15: 424-432. DOI: 10.1002/Jcc.540150406  0.377
1994 Grimme S, Lemmerz R, Vögtle F. A Chiral Adamantanophane: Preparation, Enantiomer Separation, Theoretical and Experimental Circular Dichroism and Absolute Configuration Chemische Berichte. 127: 2081-2088. DOI: 10.1002/Cber.19941271034  0.351
1993 Grimme S, Peyerimhoff S, Bartram S, Vögtle F, Breest A, Hormes J. Experimental and theoretical study of the circular dichroism spectra of oxa- and thia- [2.2] metacyclophane Chemical Physics Letters. 213: 32-40. DOI: 10.1016/0009-2614(93)85414-J  0.35
1993 Grimme S. Ab initio study of the structure and dipole moment of azulene Chemical Physics Letters. 201: 67-74. DOI: 10.1016/0009-2614(93)85035-M  0.379
1993 Grimme G, Boldt P, Grimme S, Jones PG. AM1 and X-ray Studies of the Structures and Isomerization Reactions of Indigo Dyes Chemische Berichte. 126: 1015-1021. DOI: 10.1002/Cber.19931260423  0.362
1992 Grimme S. Theoretical study of [4]paracyclophane and its Dewar benzene and prismane valence isomers Journal of the American Chemical Society. 114: 10542-10547. DOI: 10.1021/Ja00052A058  0.363
1992 Grimme S, Loehmannsroeben HG. MO theoretical investigation of strained PAH molecules: effects of methyl substituents in ground and excited states The Journal of Physical Chemistry. 96: 7005-7009. DOI: 10.1021/J100196A029  0.341
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