C. M. Mömming, G. Kehr, B. Wibbeling, R. Fröhlich, B. Schirmer, S. Grimme, G. Erker, Formation of Cyclic Allenes and Cumulenes by Cooperative Addition of Frustrated Lewis Pairs to Conjugated Enynes and Diynes, Angew. Chem. Int. Ed. (2010), 49, 2414 –2417. DOI:10.1002/anie.200906697

C. Siering, J. Toräng, H. Kruse, S. Grimme, S. R. Waldvogel, Enantioselective helical folding inside a self-assembled, cylindrical capsule, Chem. Comm. (2010), published online. DOI:10.1039/b925334c

D. Seebach, U. Grošelj, W. B. Schweizer, S. Grimme, C. Mück-Lichtenfeld, Experimental and Theoretical Conformational Analysis of 5-Benzylimidazolidin-4-one Derivatives - a 'Playground' for Studying Dispersion Interactions and a 'Windshield-Wiper' Effect in Organocatalysis, Helv. Chim. Acta (2010), 93, 1-16. DOI:10.1002/hlca.200900376

S. Grimme, H. Kruse, L. Goerigk, G. Erker, The Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs Revisited Angew. Chem. Int. Ed. (2010), 1402-1405. DOI:10.1002/anie.200905484

L. Goerigk, S. Grimme, A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta)GGA Density Functionals, J. Chem. Theory Comput. (2010), 6, 107-126. DOI:10.1021/ct900489g

T. Schwabe, S. Grimme, J.-P. Djukic, Noncovalent Metal-Metal Interactions: The Crucial Role of London Dispersion in a Bimetallic Indenyl System, J. Am. Chem. Soc. (2009), 131, 14156-14157. DOI:10.1021/ja905617g

J. Ugolotti, G. Kehr, R. Fröhlich, S. Grimme, G. Erker, Nitrile insertion into a boryl-substituted five-membered zirconacycloallenoid: unexpected formation of a zwitterionic boratirane product, Chem. Commun. (2009), 6572-6573. DOI:10.1039/b915924j

F. Eweiner, S. Senda, K. Bergander, C. Mück-Lichtenfeld, S. Grimme, R. Fröhlich, M. Aoyama, H. Kawaguchi, Y. Ohki, T. Matsumoto, G. Kehr, K. Tatsumi, G. Erker, Evidence for a Rapid Degenerate Hetero-Cope-Type Rearrangement in [CP*W(S)₂S-CH₂-CH=CH₂], Chem. Asian J. (2009), 4, 1830-1833. DOI:10.1002/asia.200900360

G. Bucher, S. Grimme, R. Huenerbein, A. A. Auer, E. Mucke, F. Köhler, J. Siegwarth, R. Herges, Is the [9]Annulene Cation a Möbius Annulene?, Angew. Chem. Int. Ed. (2009), 48, 9971-9974. DOI:10.1002/anie.200900886

S. Herzog, G. Buehrdel, R. Beckert, S. Klimas, E.-U. Würthwein, S. Grimme, H. Görls, A New Route to Ring-Fused Pyrazines: Imidazo[4,5-b]Quinoxalines by a Simple Oxidation-Annulation Sequence, Synthesis (2009), 23, 4049-4057. DOI:10.1055/s-0029-1217071

C. Elschenbroich, S. Grimme, S. Haddadpour, M. Matar, M. Nowotny, W. Uhl, A. Vogelpohl, Dialkyl-[5]trovacenylethinylaluminium- und -gallium Verbindungen {[5]Trovacenyl=(?⁷-C₇H₇)V(?⁵-C₅H₄-)} - Zur Frage magnetischer Austauschwechselwirkungen über Trenngruppen mit Elektronenmangel-Bindungssegmenten, Z. Anorg. Allg. Chem. (2009), 635, 2027-2033. DOI:10.1002/zaac.200900181

F. Neese, T. Schwabe, S. Kossmann, B. Schirmer, S. Grimme, Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics, J. Chem. Theory Comput. (2009), 5, 3060-3073. DOI:10.1021/ct9003299

S. Beuck, T. Schwabe S. Grimme, N. Schlörer, M. Kamber, W. Schänzer, M. Thevis, Unusual Mass Spectrometric Dissociation Pathway of Protonated Isoquinoline-3-Carboxamides Due to Multiple Reversible Water Adduct Formation in the Gas Phase, Am. Soc. Mass. Spectrom.(2009), 20, 2034-2048. DOI:10.1016/j.jasms.2009.07.016

H. Kruse, S. Grimme, Accurate Quantum Chemical Description of Non-Covalent Interactions in Hydrogen Filled Endohedral Fullerene Complexes, J. Phys. Chem. C (2009), 11, 17006-17010. DOI:10.1021/jp904542k

C. M. Mömming, S. Frömel, G. Kehr, R. Fröhlich, S. Grimme, G. Erker, Reactions of an Intramolecular Frustrated Lewis Pair with Unsaturated Substrates: Evidence for an Concerted Olefin Addition Reaction, J. Am. Chem. Soc. (2009), 131, 12280-12289. DOI:10.1021/ja903511s

C. K. Jana, S. Grimme, A. Studer, Enantioselective Nitroso-Diels-Alder Reaction and Its Application for the Synthesis of (-)Peracetylated Conduramine A-1, Chem Eur. J. (2009), 15, 9078-9084. DOI:10.1002/chem.200901331

C. M. Mömming, E. Otten, G. Kehr, R. Fröhlich, S. Grimme, D. W. Stephan, G. Erker, Reversible Metal-Free Carbon Dioxide Binding by Frustrated Lewis Pairs, Angew. Chem. Int. Ed. (2009), 48, 6643-6646. DOI:10.1002/anie.200901636

I. Hyla-Kryspin, C. Mück-Lichtenfeld, S. Grimme, DFT Studies on Molecular and Electronic Structures of Cationic Carbene Complexes [L₂(?⁵-C₅H₅)Fe=CR₂]⁺ (L=CO, PH₃, dhpe, PPh₃; R=H, F, CH₃)*, Croat. Chem. Acta (2009), 82, 115-127.

J. Antony, B. Brüske, S. Grimme, Cooperativity in noncovalent interactions of biologically relevant molecules, Phys. Chem. Chem. Phys. (2009), 11, 8440-8447. DOI:10.1039/b907260h

D. C. Graham, A. S. Menon, L. Goerigk, S. Grimme, L. Radom, Optimization and Basis-Set Dependence of a Restricted-Open-Shell Form of B2-PLYP Double-Hybrid Density Functional Theory J. Phys. Chem. A. (2009), 113, 9861-9873. DOI:10.1021/jp9042864

I. Kalkmann, C. Brand, T.-B. C. Vu, W. L. Meerts, Y. N. Svartsov, O. Dopfer, X. Tong, K. Müller-Dethlefs, S. Grimme, M. Schmitt, The structure of phenol-Arn (n=1,2) clusters in their S₀ and S₁ states, J. Chem. Phys. (2009), 130, 224303. DOI:10.1063/1.3149780

L. Goerigk, J. Moellmann, S. Grimme, Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals, Phys. Chem. Chem. Phys. (2009), 11, 4611-4620. DOI:10.1039/B902315A

U. Flierler, D. Leusser, H. Ott, G. Kehr, G. Erker, S. Grimme, D. Stalke, Catalytic abilities of [(C₆F₅)₂BR],R=NC₄H₈, deduced from experimental and theoretical charge density investigations, Chem. Eur. J. (2009), 15, 4595-4601. DOI:10.1002/chem.200802344

I. Hyla-Kryspin, S. Grimme, J. P. Djukic, The Cr-Mn Interaction in syn-Facial [Tricarbonyl(benzyl)chromium]manganesetricarbonyl Complexes: a Non-Covalent Metal-Metal Bond, Organometallics (2009), 28, 1001-1013. DOI:10.1021/om8009975

F. Neese, A. Hansen, F. Wennmohs, S. Grimme, Accurate Theoretical Chemistry with Coupled Pair Models, Acc. Chem. Res. (2009), 42, 641-648. DOI:10.1021/ar800241t

M. Korth, S. Grimme, Mindless DFT Benchmarking, J. Chem. Theor. Comp. (2009), 5, 993-1003. DOI:10.1021/ct800511q

S. Grimme, C. Mück-Lichtenfeld, G. Erker, G. Kehr, H. Wang, H. Beckers, H. Willner, When Do Interacting Atoms Form a Chemical Bond? Spectroscopic Measurements and Theoretical Analysis of Dideuteriophenanthrene, Angew. Chem. Int. Ed. (2009), 48, 2592-2595. DOI:10.1002/anie.200805751

J. Ugolotti, G. Kehr, R. Fröhlich, S Grimme, G. Erker, Five-membered Zirconocycloallenoids: Synthesis and Characterization of a Unique Class oder Internally Metal-Stabilized Allenoid Compounds, J. Am. Chem. Soc. (2009), 131, 1996-2007. DOI:10.1021/ja8084302

T. Schwabe, S. Grimme, The Benzenium-Ethene Complex: A Fundamental Problem For Standard Second-Order Møller-Plesset Theory, J. Phys. Chem. A (2009), 113, 3005-3008. DOI:10.1021/jp9003938

M. Kleinschmidt, C. M. Marian, M. Waletzke, S. Grimme, Parallel multireference configuration interaction calculations on mini-ß-carotenes and ßâ-carotene J. Chem. Phys. (2009), 130, 044708. DOI:10.1063/1.3062842

L. Goerigk, S. Grimme, Calculation of Electronic Circular Dichroism Spectra with Time-Dependent Double-Hybrid Density Functional Theory, J. Phys. Chem. A. (2009), 113, 767-776. DOI:10.1021/jp807366r

M. Pitonák, P. Neogrády, J. Cerný, S. Grimme, P. Hobza, Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data, Chem. Phys. Chem. (2009), 10, 282-289. DOI:10.1002/cphc.200800718

K. Pluhácková, S. Grimme, P. Hobza, On the Importance of Electron Correlation Effects for the Intramolecular Stacking Geometry of a Bis-Thiophene Derivative, J. Phys. Chem. A. (2008), 112, 12469-12474. DOI:10.1021/jp8051664

J. Guin, S. De Sarkar, S. Grimme, A. Studer, Biomimetic Carbene-Catalyzed Oxidations of Aldehydes Using TEMPO, Angew. Chem. Int. Ed. (2008), 47, 8727-8730. DOI:10.1002/anie.200802735

S. Rendler, O. Plefka, B. Karatas, G. Auer, R. Fröhlich, C. Mück-Lichtenfeld, S. Grimme, M Oestreich, Stereoselctive Alcohol Silylation by Dehydrogenative Si-O Coupling: Scope, Limitations, and Mechanism of the Cu-H-Catalyzed Non-Enzymatic Kinetic Resolution with Silicon-Stereogenic Silanes, Chem. Eur. J. (2008), 14, 11512-11528. DOI:10.1002/chem.200801377

T. Schwabe, S. Grimme, Theoretical Description of Substituent Effects in Electrophilic Aromatic Substitution Reactions, Eur. J. Org. Chem. (2008), 5928-5935. DOI:10.1002/ejoc.200800652

A. Gansäuer, N. Ndene, T. Lauterbach, J. Justicia, I. Winkler, C. Mück-Lichtenfeld, S. Grimme, Titanocene catalyzed opening of oxetanes, Tetrahedron, (2008), 64, 11839-11845. DOI:10.1016/j.tet.2008.08.107

M. Braun, S. Schlecht, M. Engelmann, W. Frank, S. Grimme, Boron-Based Diastereomerism and Enantiomerism in Imine Complexes - Determination of the Absolute Configuration at Boron by CD Spectroscopy, Eur. J. Org. Chem., (2008), 5221-5225. DOI:10.1002/ejoc.200800787

L. Goerigk, S. Grimme, Quantum Chemical Investigation of Exciton Coupling: Super-Molecular Calculations of a Merocyanine Dimer Aggregate, Chem. Phys. Chem. (2008), 9, 2467-2470. DOI:10.1002/cphc.200800578

I. Hyla-Kryspin, S. Grimme, S. Hruschka, G. Haufe, Conformational preferences and basicities on monofluorinated cyclopropyl amines in comparison to cyclopropylamine and 2-fluoroethylamine, Org. Biomol. Chem. 6, (2008), 4167-4175. DOI:10.1039/b810108f

S. Grimme, C. Mück-Lichtenfeld, Calculation of Conformational Energies and Optical Rotation of the Most Simple Chiral Alkane, Chirality 20, (2008), 1009-1015. DOI:10.1002/chir.20551

G. I. Csonka, A. Ruzsinszky, J. P. Perdew, S. Grimme, Improved description of stereoelectronic effects in hydrocarbons using semilocal density functional theory, J. Chem. Theory Comput. 4, (2008), 888-891. DOI:10.1021/ct800003n

S. Grimme, C. Mück-Lichtenfeld, J. Antony, Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2, Phys. Chem. Chem. Phys. 10, (2008), 3327-3334. DOI:10.1039/b803508c

M. Moriya, R. Fröhlich, G. Kehr, G. Erker, S. Grimme, Structural features of [(CpPPh2AuCI)2ZrCI2]: Exploring the limits of aurophilic interactions, Chem. Asian J. 3, (2008), 753-758. DOI:10.1002/asia.200700353

T. Häber, K. Seefeld, G. Engler, S. Grimme, K. Kleinermanns, IR/UV spectra and quantum chemical calculations of Trp-Ser: Stacking interactions between backbone and indole side-chain, Phys. Chem. Chem. Phys. 10, (2008), 2844-2851. DOI:10.1039/b718710f

J. Antony, S. Grimme, Structure and interaction energies of stacked graphene-nucleobase complexes, Phys. Chem. Chem. Phys. 10, (2008), 2722-2729. DOI:10.1039/b718788b

I. Hyla-Kryspin, G. Haufe, S. Grimme, 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, (2008), 224-236. DOI:10.1016/j.chemphys.2008.02.023

S. Grimme, Do special noncovalent p-p stacking interactions really exist?, Angew. Chem. Int. Ed. 47, (2008), 3430-3434. DOI:10.1002/anie.200705157

T. Schwabe, S. Grimme, Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost, Acc. Chem. Res. 41, (2008), 569-579. DOI:10.1021/ar700208h

J. Ugolotti, G. Dierker, G. Kehr, R. Fr&omul;hlich, S. Grimme, G. Erker, Five-membered metallacyclic allenoids: Synthesis and structure of remarkably stable strongly distorted cyclic allene derivatives, Angew. Chem. Int. Ed., 47, (2008), 2622-2625. DOI:10.1002/anie.200705615

M. Korth, A. Lüchow, S. Grimme, Toward the exact solution of the electronic Schrödinger equation for noncovalent molecular interactions: Worldwide distributed Quantum Monte Carlo calculations, J. Phys. Chem., 112, (2008), 2104-2109. DOI:10.1021/jp077592t

W. Uhl, T. Abel, A. Hepp, S. Grimme, M. Steinmetz, Different reactivity patterns in the reactions of the homologous trimethylelement compounds EMe3 (E = Al, Ga, In) with methylhydrazine, Eur. J. Inorg. Chem., (2008), 543-551. DOI:10.1002/ejic.200700954

R. Huenerbein, S. Grimme, Time-dependent density functional study of excimers and exciplexes of organic molecules, Chem. Phys., 343, (2008), 362-371. DOI:10.1016/j.chemphys.2007.08.005

M. Paletta, M. Klaes, B. Neumann, H.-G. Stammler, S. Grimme, J. Mattay, Cavity-extended inherently chiral resorcin[4]arenes: Synthesis and chiroptical properties of the cycloenantiomers, Eur. J. Org. Chem., (2008), 555-562. DOI:10.1002/ejoc.200700802

P. Spies, R. Fröhlich, G. Kehr, G. Erker, S. Grimme, Structural Importance of Secondary Interactions in Molecules: Origin of Unconventional Conformations of Phosphine-Borane Adducts, Chem. Eur. J., 14, (2008), 333-343. DOI:10.1002/chem.200700649

J. Guin, C. Mück-Lichtenfeld, S. Grimme, A. Studer, Radical transfer hydroamination with aminated cyclohexadienes using polarity reversal catalysis: Scope and limitations, J. Am. Chem. Soc. 129, (2007), 4498-4503. DOI:10.1002/chin.200734041

C. Mück-Lichtenfeld, S. Grimme, Structure and binding energies of the porphine dimer, Molecular Physics, 105, (2007), 2793-2798. DOI:10.1080/00268970701635543

P. Spies, G. Erker, G. Kehr, K. Bergander, R. Fröhlich, S. Grimme, D. W. Stephan, Rapid intramolecular heterolytic dihydrogen activation by a four-membered heterocyclic phosphane-borane adduct, Chem. Commun., (2007), 5072-5074. DOI:10.1039/b710475h

H. Lange, R. Huenerbein, R. Fröhlich, S. Grimme, D. Hoppe, Configurationally labile lithiated O-benzyl carbamates: Application in asymmetric synthesis and quantum chemical investigations on the equilibrium of diastereomers, Chem. Asian. J., 3, (2007), 78-87. DOI:10.1002/asia.200700261

T. J. Schmidt, S. Vößing, M. Klaes, S. Grimme, An aryldihydronaphthalene lignan with a novel type of ring system and further new lignans from Linum perenne L., Planta Med., 73, (2007), 1574-1580. DOI:10.1055/s-2007-993748

T. Widjaja, L. Fitjer, A. Pal, H.-G. Schmidt, M. Noltemeyer, C. Diedrich, S. Grimme, Pseudohelical and helical primary structures of 1,2-Spiroannelated four- and five-membered rings: Syntheses and chiroptical properties, J. Org. Chem., 72, (2007), 9264-9277. DOI:10.1021/jo7017558

T. Glaser, M. Heidemeier, J. B. H. Strautmann, H. Bögge, A. Stammler, E. Krickemeyer, R. Huenerbein, S. Grimme, E. Bothe, E. Bill, Trinuclear copper complexes with triplesalen ligands: geometric and electronic effects on ferromagnetic coupling via the spin-polarization mechanism, Chem. Eur. J. 13, (2007), 9191-9206. DOI:10.1002/chem.200700781

M. Marhold, U. Wittmann, S. Grimme, T. Takahashi, G. Haufe, Synthesis of optically active 2-fluoroalk-1-en-3-yl esters and chirality transfer in their Claisen-type rearrangements, J. Fluor. Chem. 128, (2007), 1306-1317. DOI:10.1016/j.jfluchem.2007.05.017

S. Grimme, F. Neese, Double-hybrid density functional theory for excited electronic states of molecules, J. Chem. Phys. 127, (2007), 154116-18. DOI:10.1063/1.2772854

A. Pintér, G. Haberhauer, I. Hyla-Kryspin, S. Grimme, Configurationally stable propeller-like triarylphosphine and triarylphosphine oxide, Chem. Commun. 36, (2007), 3711-3713. DOI:10.1039/b709655k

W. Uhl, A. Vinogradov, S. Grimme, C-H Bond Activation by Hyperconjugation with AI-C Bonds and by Chelating Coordination of the Hybride Ion, J. Am. Chem. Soc. 129, (2007), 11259-11264. DOI:10.1021/ja073657u

T. Mori, S. Grimme, Y. Inoue, A Combined Experimental and Theoretical Study on the Conformation of Multiarmed Chiral Aryl Ethers, J. Org. Chem. 72, (2007), 6998-7010. DOI:10.1021/jo071216n

M. Piacenza, I. Hyla-Kryspin, S. Grimme, A Comparative Quantum Chemical Study of the Ruthenium Catalyzed Olefin Metathesis, J. Comput. Chem. 28, (2007), 2275-2285. DOI:10.1002/jcc.20709

S. E. Vaillard, C. Mück-Lichtenfeld, S. Grimme, A. Studer, Homolytic Substitution at Phosphorus for the Synthesis of Alkyl and Aryl Phosphanes, Angew. Chem. Int. Ed. 46, (2007), 6533-6536. DOI:10.1002/anie.200701650

T. Mori, Y. Inoue, S. Grimme, Quantum Chemical Study on the Circular Dichroism Spectra and Specific Rotation of Donor-Acceptor Cyclophanes, J. Phys. Chem. A 111, (2007), 7995-8006. DOI:10.1021/jp073596m

S. Grimme, C. Mück-Lichtenfeld, J. Antony, Noncovalent Interactions between Graphene Sheets and in Multishell (Hyper)Fullerenes, J. Phys. Chem. C 111, (2007), 11199-11207.DOI:10.1021/jp0720791

T. Schwabe, S. Grimme, Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability, Phys. Chem. Chem. Phys. 9, (2007), 3397-3406. DOI:10.1039/b704725h

J. Antony, S. Grimme, Is Spin-Component Scaled Second-Order Møller-Plesset Perturbation Theory an Appropriate Method for the Study of Noncovalent Interactions in Molecules?, J. Phys. Chem. A 111, (2007), 4862-4868. DOI:10.1021/jp070589p

T. Mori, Y. Inoue, S. Grimme, Experimental and Theoretical Study of the CD Spectra and Conformational Properties of Axially Chiral 2,2'-, 3,3'-, and 4,4'-Biphenol Ethers, J. Phys. Chem. 111, (2007), 4222-4234. DOI:10.1021/jp071709w

F. Neese, T. Schwabe, S. Grimme, Analytic derivatives for perturbatively corrected "double hybrid" density functionals: Theory, implementation, and applications, J. Chem. Phys. 126, (2007), 124115-15. DOI:10.1063/1.2712433

S. Grimme, M. Steinmetz, M. Korth, How to Compute Isomerization Energies of Organic Molecules with Quantum Chemical Methods, J. Org. Chem. 72, (2007), 2118-2126. DOI:10.1021/jo062446p

J. Becker, S. Grimme, R. Fröhlich, D. Hoppe, Estimation of the Kinetic Acidity from Substrate Conformation - Stereochemical Course in the Deprotonation of Cyclohexenyl Carbamates, Angew. Chem. Int. Ed. 46, (2007), 1645-1649. DOI:10.1002/anie.200603347

S. Grimme, J. Antony, T. Schwabe, C. Mück-Lichtenfeld, Density Functional Theory with Dispersion Corrections for Supramolecular Structures, Aggregates, and Complexes of (Bio)Organic Molecules, Org. Biomol. Chem. 5, (2007), 741-758. DOI:10.1039/b615319b

S. Grimme, M. Steinmetz, M. Korth, Stereoelectronic Substituent Effects in Saturated Main Group Molecules: Severe Problems of Current Kohn-Sham Density Functional Theory, J. Chem. Theory Comput. 3, (2007), 42-45. DOI:10.1021/ct600224b

S. Zivanov, B. C. Ibanescu, M. Paech, M. Poffet, P. Batting, A.-C. Sergenton, S. Grimme, M. Allan, Dissociative electron attachment and electron energy-loss spectra of phenyl azide, J. Phys. B: At. Mol. Opt. Phys. 40, (2007), 101-109. DOI:10.1088/0953-4075/40/1/009

G. Dierker, G. Kehr, R. Fröhlich, G. Erker, S. Grimme, Stereo-electronic interaction in complex molecules: cyclopropyl conjugation with Lewis acidic centres across connecting carbon-carbon triple bonds, Chem. Commun. 37, (2006), 3912-3914. DOI:10.1039/b607906g

C. Ketterer, S. Grimme, E. Weckert, B. Wünsch, Chemoenzymatic synthesis of enantiomerically pure tricyclic benzomorphan analogues, Tetrahedron: Asymmetry 17, (2006), 3046-3050. DOI:10.1016/j.tetasy.2006.11.020

T. Mori, Y. Inoue, S. Grimme, Time Dependent Density Functional Theory Calculations for Electronic Circular Dichroism Spectra and Optical Rotations of Conformationally Flexible Chiral Donor-Acceptor Dyad, J. Org. Chem. 71, (2006), 9797-9806. DOI:10.1021/jo061855i

J. Antony, S. Grimme, Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules, Phys. Chem. Chem. Phys. 8, (2006), 5287-5293. DOI:10.1039/b612585a

T. Kreickmann, C. Diedrich, T. Pape, Han Vinh Huynh, S. Grimme, F. Ekkehardt Hahn, Metallosupramolecular Chemistry with Bis(benzene-o-dithiolato) Ligands, J. Am. Chem. Soc. 128, (2006), 11808-11819. DOI:10.1021/ja063655u

C. Holtgrewe, C. Diedrich, T. Pape, S. Grimme, F. Ekkehardt Hahn, Rearrangement of Electron-Rich N-Allyldibenzotetraazafulvalenes - An Experimental and Theoretical Study, Eur. J. Org. Chem. 14, (2006), 3116-3124. DOI:10.1002/ejoc.200600087

S. Grimme, Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction, J. Comput. Chem. 27, (2006), 1787-1799. DOI:10.1002/jcc

K.Banert, S. Grimme, R. Herges, K. Hess, F. Köhler, C. Mück-Lichtenfeld, E.-U. Würthwein, Experimental and Theoretical Characterization of the Valence Isomerization of Bi-2H-azirin-2-yls to Diabenzenes, Chem. Eur. J. 12, (2006),7467-7481. DOI:10.1002/chem.200600318

S. Grimme, T. Schwabe, Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects, Phys. Chem. Chem. Phys. 8, (2006), 4398-4401. DOI:10.1039/b608478h

C. Schiel, G. A. Hembury, V. V. Borovkov, M. Klaes, C. Agena, T. Wada, S. Grimme, Y. Inoue, J. Mattay, New insights into the geometry of resorc[4]arenes: solvent-mediated supramolecular conformational and chiroptical control, J. Org. Chem. 71, (2006), 976-982. DOI:10.1021/jo0518654

K. Daasbjerg, H. Svith, S. Grimme, M. Gerenkamp, C. Mück-Lichtenfeld, A. Gansäuer, A. Barchuk, F. Keller, Elucidation of the mechanism of titanocene- mediated epoxide opening by a combined experimental and theoretical approach, Angew. Chem. 45, (2006), 2041-2044. DOI:10.1002/anie.200504176

K. Wedeking, Z. Mu, G. Kehr, J. C. Sierra, C. Mück-Lichtenfeld, S. Grimme, G. Erker, R. Fröhlich, L. Chi, W. Wang, D. Zhong, H. Fuchs, Oligoethylene chains terminated by ferrocenyl end groups: synthesis, structural properties, and two-dimensional self-assembly on surfaces, Chem. Eur. J. 12, (2006), 1618-1628. DOI:10.1002/chem.200500552

S. Grimme, Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory, Angew. Chem. 118, (2006), 4571-4575. Angew. Chem. Int. Ed. 45, (2006), 4460-4464. DOI:10.1002/anie.200600448

M. Dierksen, S. Grimme, A theoretical study of the chiroptical properties of molecules with isotopically engenderend chirality, J. Chem. Phys. 124, (2006), 174301-12. DOI:10.1063/1.2191044

S. Grimme, C. Mück-Lichtenfeld, E.-U. Würthwein, A. W. Ehlers, T. P. M. Goumans, K. Lammertsma, Consistent theoretical description of 1,3-dipolar cycloaddition reactions, J. Phys. Chem. A 110, (2006), 2583-2586. DOI:10.1021/jp057329x

T. Glaser, I. Liratzis, O. Kataeva, R. Fröhlich, M. Piacenza, S. Grimme, Direct influence of hydrogen-bonding on the reduction of a Cu^II center, Chem. Commun., (2006), 1024-1026. DOI:10.1039/b517340j

S. Grimme, Semiempirical hybrid density functional with perturbative second-order correlation, J. Chem. Phys. 124, (2006), 034108-16. DOI:10.1063/1.2148954

S. Grimme, C. Diedrich, M. Korth, The importance of inter- and intramolecular van der Waals interactions in organic reactions: the dimerization of anthracene revisited, Angew. Chem. 118, (2006), 641-645. DOI:10.1002/ange.200502440 Angew. Chem. Int. Ed. 45, (2006), 625-629. DOI:10.1002/anie.200502440

M. Piacenza, J. Rakow, I. Hyla-Kryspin, S. Grimme, Theoretical study of the effects of phosphane substituents on the bonding properties of acetylene with Ni(PR₃)₂ (R=H, CH₃, F, CF₃, C₆H₅), Eur. J. Inorg. Chem. 1, (2006), 213-221. DOI:10.1002/ejic.200500661

K. Daasbjerg, H. Svith, S. Grimme, M. Gerenkamp, C. Mück-Lichtenfeld, A. Gansäuer, A. Barchuk, The mechanism of epoxide opening through electron transfer: experiment and theory in concert, Top. Curr. Chem. 263, (2006), 39-69. DOI:10.1007/128_020

C. Diedrich, A. Lüchow, S. Grimme, Weak intermolecular interactions calculated with diffusion Monte Carlo, J. Chem. Phys. 123, (2005), 184106-5. DOI:10.1063/1.2110165

M. Parac, M. Etinski, M. Peric, S. Grimme, A theoretical investigation of the geometries and binding energies of molecular tweezer and clip host-guest systems, J. Chem. Theory Comput. 1, (2005), 1110-1118. DOI:10.1021/ct050122n

M. Piacenza, S. Grimme, Van der Waals complexes of polar aromatic molecules: unexpected structures for dimers of azulene, J. Am. Chem. Soc. 127, (2005), 14841-14848. DOI:10.1021/ja053613q

P. Spies, G. Kehr, R. Fröhlich, G. Erker, S. Grimme, C. Mück-Lichtenfeld, Reaction of Rosenthal´s zirconacyclocumulenes with chlorophosphines, Organometallics 24, (2005), 4742-4746. DOI:10.1021/om050336n

A. Bauer, F. Westkämper, S. Grimme, T. Bach, Catalytic enantioselective reactions driven by photoinduced electron transfer, Nature 436, (2005), 1139-1140. DOI:10.1038/nature03955

B. Buschhaus, F. Hampel, S. Grimme, A. Hirsch, Metal-induced chiral folding of depsipeptide dendrimers, Chem. Eur. J. 11, (2005), 3530-3540. DOI:10.1002/chem.200401327

M. Piacenza, S. Grimme, Van der Waals interactions in aromatic systems: structure and energetics of dimers and trimers of pyridine, Chem. Phys. Chem. 6, (2005), 1554-1558. DOI:10.1002/cphc.200500100

M. Dierksen, S. Grimme, An efficient approach for the calculation of Franck-Condon integrals of large molecules, J. Chem. Phys. 122, (2005), 244101-9. DOI:10.1063/1.1924389

S. Grimme, Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods, J. Phys. Chem. A 109, (2005), 3067-3077. DOI:10.1021/jp050036j

B. Zou, K. Dreger, C. Mück-Lichtenfeld, S. Grimme, H. J. Schäfer, H. Fuchs, L. Chi, Simple and complex lattices of n-alkyl fatty acid amides on a highly pyrolytic graphite surface, Langmuir 21, (2005), 1364-1370. DOI:10.1021/la048461b

C. Siering, S. Grimme, S. R. Waldvogel, Direct assignment of enantiofacial discrimination on single heterocyclic substrates by self-induced CD, Chem. Eur. J. 11, (2005), 1877-1888. DOI:10.1002/chem.200401002

I. Hyla-Kryspin, S. Grimme, H. H. Büker, N. M. M. Nibbering, F. Cottet, M. Schlosser, The gas phase acidity of oligofluorobenzenes and oligochlorobenzenes: about the additivity or non-additivity of substituent effects, Chem. Eur. J. 11, (2005), 1251-1256. DOI:10.1002/chem.200400967

M. Merkel, N. Möller, M. Piacenza, S. Grimme, A. Rompel, B. Krebs, Less symmetrical dicopper(II) complexes as catechol oxidase models - an adjacent thioether group increases catecholase activity, Chem. Eur. J. 11, (2005), 1201-1209. DOI:10.1002/chem.200400768

C. Diedrich, A. Lüchow, S. Grimme, Performance of diffusion Monte Carlo for the first dissociation energies of transition metal carbonyls, J. Chem. Phys. 122, (2005), 021101-4. DOI:10.1063/1.1846654

T. P. M. Coumans, A. W. Ehlers, K. Lammertsma, E.-U. Würthwein, S. Grimme, Improved reaction and activation energies of [4+2] cycloadditions, [3,3] sigmatropic rearrangements and electrocyclizations with the spin-component-scaled MP2 method, Chem. Eur. J. 10, (2004), 6468-6475. DOI:10.1002/chem.200400250

S. Bredeau, G. Altenhoff, K. Kunz, S. Döring, S. Grimme, G. Kehr, G. Erker, Synthesis of alkylidene-bridged Cp/phosphido group 4 metal complexes-precursors of the "(CpCPR)M- constrained-geometry" catalyst family, Organometallics 23, (2004), 1836-1844. DOI:10.1021/om034201y

C. Diedrich, S. Causemann, S. Grimme, Density functional calculations of the frequency-dependent optical rotation: comparison of theory and experiment for the gas phase, J. Comput. Meth. Science and Engineering 4, (2004), 293-300.

G. Erker, S. Venne-Dunker, G. Kehr, N. Kleigrewe, R. Fröhlich, C. Mück-Lichtenfeld, S. Grimme, Evidence for a carbon-carbon coupling reaction to proceed through a planar-tetracoordinate carbon intermediate, Organometallics 23, (2004), 4391-4395. DOI:10.1021/om0495628

A. Bahlmann, S. Grimme, Electronic circular dichroism of cyclophanes In Modern Cyclophane Chemistry, (edited by R. Gleiter, H. Hopf), Wiley-VCH, (2004), 311-336.

M. Braun, A. Hohmann, J. Rahematpura, C. Bühne, S. Grimme, Synthesis and determination of the absolute configuration of fugomycin and desoxyfugomycin: CD spectroscopy and fungicidal activity of butenolides, Chem. Eur. J. 10, (2004), 4584-4593. DOI:10.1002/chem.200400132

M. Dierksen, S. Grimme, The vibronic structure of electronic absorption spectra of large molecules: a time-dependent density functional study on the influence of "exact" Hartree-Fock exchange, J. Phys. Chem. A. 108, (2004), 10225-10237. DOI:10.1021/jp047289h

I. Hyla-Kryspin, S. Grimme, Comprehensive study of the thermochemistry of first-row transition metal compounds by spin component scaled MP2 and MP3 methods, Organometallics 23, (2004), 5581-5592. DOI:10.1021/om049521b

S. Grimme, E. Izgorodina, Calculation of 0-0 excitation energies of organic molecules by CIS(D) quantum chemical methods, Chem. Phys. 305, (2004), 223-230. DOI:10.1016/j.chemphys.2004.06.050

T. Glaser, M. Heidemeier, S. Grimme, E. Bill, Target ferromagnetic coupling in a trinuclear copper(II) complex: analysis of the St=3/2 spin ground state, Inorg. Chem. 43, (2004), 5192-5194. DOI:10.1021/ic049252h

S. Grimme, Calculation of the electronic spectra of large molecules, Reviews in Computational Chemistry, 20, (2004), 153-218.

S. Grimme, Accurate description of van der Waals complexes by density functional theory including empirical corrections, J. Comput. Chem. 25, (2004), 1463-1476. DOI:10.1002/jcc.20078

S. Grimme, M. Gerenkamp, Spin-component scaled second-order Møller-Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies, Chem. Phys. Lett. 392, (2004), 229-235. DOI:10.1016

S. Grimme, On the importance of electron correlation effects for the p-p-interactions in cyclophanes, Chem. Eur. J. 10, (2004), 3423-3429. DOI:10.1002/chem.200400091

I. Hyla-Kryspin, G. Haufe, S. Grimme, Weak hydrogen bridges: a systematic theoretical study on the nature und strength of C-H···F-C interactions, Chem. Eur. J. 10, (2004), 3411-3422. DOI:10.1002/chem.200305584

A. Gansäuer, B. Rinker, N. Ndene-Schiffer, M. Pierobon, S. Grimme, C. Mück- Lichtenfeld, A radical roundabout for an unprecedented tandem reaction including a homolytic substitution with a titanium.oxygen bond, Eur. J. Org. Chem., (2004), 2337-2351.DOI: 10.1002/ejoc.200400001

Y. Wang, S. Grimme, W. Zipse, Charge separation and charge distribution in rearrangement reactions of b-(phosphatoxy)alkyl radicals, J. Phys. Chem. A 108, (2004), 2324-2331. DOI:10.1021/jp037984+

M. Dierksen, S. Grimme, Density functional calculations of the vibronic structure of electronic absorption spectra, J. Chem. Phys. 120, (2004), 3544-3554. DOI:10.1063/1.1642595

M. Tamm, T. Bannenberg, R. Fröhlich, S. Grimme, M. Gerenkamp, Mono- and dinuclear molybdenum complexes with sterically demanding cycloheptatrienyl ligands, J. Chem. Soc., Dalton Transactions, (2004), 482-491. DOI:10.1039/ b314347c

P. Liptau, M. Neumann, G. Erker, G. Kehr, R. Fröhlich, S. Grimme, Responsive iron neighboring group participation in amino-substituent-stabilized [3]ferrocenophane a-carbenium ions: a combined theoretical and experimental study, Organometallics 23, (2004), 21-25. DOI:10.1021/om034214b

S. Grimme, M. Piacenza, A systematic quantum chemical study of DNA-base tautomers, J. Comput. Chem. 25, (2004), 83-99. DOI:10.1002/jcc.10365

S. Grimme, Improved third-order Møller-Plesset perturbation theory, J. Comput. Chem. 24, (2003), 1529-1537. DOI:10.1002/jcc.10320

B. Fraser-Raid, S. Grimme, M. Piacenza, M. Mach, U. Schlueter, Orthoesters versus 2-O-acyl glycosides as glycosyl donors: Theoretical and experimental studies, Chem. Eur. J. 9, (2003), 4687-4692. DOI:10.1002/chem.200304856

A. Gansäuer, B. Rinker, M. Pierobon, S. Grimme, M. Gerenkamp, C. Mück-Lichtenfeld, A radical tandem reaction with homolytic cleavage of a Ti-o bond, Angew. Chem. Int. Ed. 42, (2003), 3687-3690. Angew. Chem. 115, (2003), 3815-3818. DOI:10.1002/anie.200351240

M. Parac, S. Grimme, A TDDFT study of the lowest excitation energies of polycyclic aromatic hydrocarbons , Chemical Physics, 292, (2003), 11-21. DOI:10.1016/S0301-0104(03)00250-7

P. Liptau, T. Seki, G. Kehr, A. Abele, R. Fröhlich, G. Erker, S. Grimme, Formation of a chelate bis(phosphino)-[3]ferrocenophane ligand and its use in palladium catalyzed alternating CO/ethene copolymerization, Organometallics 22, (2003), 2226-2232. DOI:10.1021/om030076e

D. Vagedes, G. Kehr, R. Fröhlich, S. Grimme, C. Mück-Lichtenfeld, Formation of a doubly C,N-bridged six-membered metallacyclic bis[(2-imidazolyl)zirconocene] dication , Z. Naturforsch. 58b, (2003), 305-310.

S. Grimme, Improved second-order Møller-Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies, J. Chem. Phys., 118, (2003), 9095-9102. DOI:10.1063/1.1569242

M. Tamm, B. Dreßel, T. Lügger, R. Fröhlich, S. Grimme, Chelate complexes of functionalized cycloheptatrienyl ligands: molybdenum complexes with linked cycloheptatrienyl-phosphane ligands and their use in catalytic carbon carbon bond formation, Eur. J. Inorg. Chem., (2003), 1088-1098. DOI:10.1002/ejic.200390140

D. Vagedes, G. Erker, G.Kehr, K. Bergander, O. Kataeva, R. Fröhlich, S. Grimme, C. Mück-Lichtenfeld, Tris(pentafluorophenyl)borane adducts of substituted imidazoles: conformational features and chemical behavior upon deprotonation, Dalton Trans., (2003), 1337-1344. DOI:10.1039/b210030b

C. Diedrich S. Grimme, Systematic investigation of modern quantum chemical methods to predict electronic circular dichroism spectra, J. Phys. Chem. A, 107, (2003), 2524-2539. DOI:10.1021/jp0275802

S. Grimme, M. Parac, Substantial errors from Time-dependent density functional theory for the calculation of excited states of large p-systems, ChemPhysChem., 4, (2003), 292-295. DOI:10.1002/cphc.200390047

O. Sieck, S. Schaller, S. Grimme, J. Liebscher, Efficient asymmetric synthesis of Reissert compounds, Synlett, 3, (2003), 337-340. DOI:10.1055/s-2003-37118

C. Ernst, M. Piacenza, S. Grimme, W. Klaffke, Epoxidation of C-branched glycals: unexpected stereochemical results and their theoretical rational, Carbohydr. Res. , 338, (2003), 231-236. DOI:10.1016/S0008-6215(02)00406-8

C. Neiss, P. Saalfrank, M. Parac, S. Grimme, Quantum chemical calculation of excited states of flavin-related molecules, J. Phys. Chem. A, 107, (2003), 140-147. DOI:10.1021/jp021671h

J. Tatchen, M. Kleinschmidt, C. M. Marian, M. Parac, S. Grimme, Quantum chemical investigation of spin-forbidden transitions in dithiosuccinimide, Z. Phys. Chem., (2003), 205-230. DOI:10.1524/zpch.217.3.205.20464

D. Vagedes, G. Kehr, D. König, K. Wedeking, R. Fröhlich, G. Erker, C. Mück-Lichtenfeld, S. Grimme, Formation of isomeric BAr₃ adducts of 2-lithio-N-methylimidazole, Eur. J. Inorg. Chem., (2002), 2015-2021. DOI:10.1002/1099-0682(200208)2002:8<2015::AID-EJIC2015>3.0.CO;2-8

R. E. Bulo, A. W. Ehlers, S. Grimme, K. Lammertsma, Vinylphosphirane-phospholene rearrangements: pericyclic [1,3]-sigmatropic shifts or not?, J. Am. Chem. Soc. 124,(2002), 13903-13910 DOI:10.1021/ja027925u

S. Grimme, A. Bahlmann, G. Haufe, 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, (2002), 793-797. DOI:10.1002/chir.10140

S. Grimme, F. Furche, R. Ahlrichs, An improved method for density functional calculations of the frequency-dependent optical rotation, Chem. Phys. Lett. 361, (2002), 321-328. DOI:10.1016/S0009-2614(02)00975-2

M. Parac, S. Grimme, Comparison of multireference Møller-Plesset theory and time-dependent methods for the calculation of vertical excitation energies of molecules, J. Phys. Chem. A 106, (2002), 6844-6850. DOI:10.1021/jp020550e

C. Schultz-Fademrecht, M. A. Tius, S. Grimme, B. Wibbeling, D. Hoppe, Synthese enantiomerenangereicherter hochsubstituierter 5-Alkyliden-2-cyclopentenone aus chiralen Allenylcarbamaten. Gleichzeitige Erzeugung chiraler Lithiumallenolate und Aktivierung einer Allylposition für die konrotatorische 4p-Elektrocyclisierung, Angew. Chem. 114, (2002), 1610-1612; Angew. Chem. Int. Ed. Engl. 41, (2002), 1532-1535. DOI: 10.1002/1521-3757(20020503)114:9<1610::AID-ANGE1610>3.0.CO;2-D

S. Grimme, C. Mück-Lichtenfeld, Structural isomers of C₂₀ revisited: the cage and bowl are almost isoenergetic, Chem. Phys. Chem. 3, (2002), 207-209. DOI:10.1002/1439-7641(20020215)3:2<207::AID-CPHC207>3.0.CO;2-#

F. Vögtle, A. Hünten, E. Vogel, S. Buschbeck, O. Safarowsky, J. Recker, A. Parham, M. Knott, W. Müller, U. Müller, Y. Okamoto, T. Kubota, W. Lindner, E. Francotte, S. Grimme, Novel amide-based molecular knots: complete enantiomeric separation, chiroptical properties and absolute configuration, Angew.Chem.Int.Ed., 40, (2001), 2468. DOI:10.1002/1521-3773(20010702)40:13<2468::AID-ANIE2468>3.0.CO;2-F

F. Evers, J. Giraud-Girard, S. Grimme, J. Manz, C. Monte, M. Oppel, W. Rettig, P. Saalfrank, P. Zimmermann, Absorption and fluorescence excitation spectra of 9-(N-carbazolyl)-anthracene: effects of intramolecular vibrational redistribution and diabatic transitions involving electron transfer, J. Phys. Chem. A, 105, (2001), 2911-2924. DOI:10.1021/jp003879d

C. S. Garoufalis, A. D. Zdetsis, S. Grimme, High level ab initio calculations of the optical gap of small silicon quantum dots, Phys. Rev. Lett. 87,(2001), 276402-1. DOI:10.1103/PhysRevLett.87.276402

F. Vögtle, A. Hünten, E. Vogel, S. Buschbeck, O. Safarowsky, J. Recker, A,-H. Parham, M. Knott, W. M. Müller, U. Müller, Y. Okamoto, T. Kubota, W. Lindner, E. Francotte, S. Grimme, Neue molekulare Knoten mit Amidstruktur: vollständige Enantiomerentrennung, chiroptische Eigenschaften, absolute Konfiguration, Angew. Chem. 113, (2001), 2534. DOI: 10.1002/1521-3757(20010702)113:13<2534::AID-ANGE2534>3.0.CO;2-A

C. Bulliard, M. Allan, S Grimme, Electron energy loss and dissociative electron attachment spectroscopy of methyl vinly ether and related compounds, Int. J. M. Spec., 205, (2001), 43-55. DOI 10.1016/S1387-3806(00)00283-9

E. Haselbach, M. Allan, T. Bally, P. Bednarek, A.-C. Sergenton, A. de Meijere, S. Kozhushkov, M. Piacenza, S. Grimme, Spiro[4.4]nontetraene and its positive and negative radical ions: molectronic structure investigations, Helv. Chim. Acta, 84, (2001), 1670-1693. DOI: 10.1002/1522-2675(20010613)84:6<1670::AID-HLCA1670>3.0.CO;2-K

S. Grimme, Calculation of frequency dependent optical rotation using density functional response theory, Chem. Phys. Lett., 339, (2001), 380-388. DOI:10.1016/S0009-2614(01)00356-6

J. Tatchen, M. Waletzke, C. M. Marian, S. Grimme, The photophysics of pyranthione: a theoretical investigation focussing on spin-forbidden transitions, Chem. Phys., 264, (2001), 245-254. DOI:10.1016/S0301-0104(01)00243-9

A. B. J. Parusel, S. Grimme, DFT/MRCI calculations on the excited states of porphyrin, hydroporphyrins, tetrazaporphyrins, and metalloporphyrins, J. Porphyrins Phthalocyanines, 5, (2001), 225-232.

S. Grimme, M. Parac, M. Waletzke, On the importance of third and fourth-order corrections im multi-reference Møller-Plesset theory, Chem. Phys. Lett. 334, (2001), 99-106. DOI:10.1016/S0009-2614(00)01408-1

G. Beer, C. Niederalt, S. Grimme, J. Daub, Redoxschalter mit chiroptischer Signalexpressionen basierend auf Binaphthyl-Bordipyrromethen Konjugaten, Angew. Chem., 112, (2000), 3385-3388. DOI: 10.1002/1521-3757(20000915)112:18<3385::AID-ANGE3385>3.0.CO;2-Q Angew. Chem. Int. Ed., 39, (2000), 3252-3255. DOI: 10.1002/1521-3773(20000915)39:18<3252::AID-ANIE3252>3.0.CO;2-P

R. Ahlrichs, F. Furche, S. Grimme, Comment on "Assessment of exchange correlation functionals" [A.J. Cohen, N.C. Handy, Chem. Phys. Lett. 316 (2000) 160-166], Chem. Phys. Lett. 325, (2000), 317-321. DOI:10.1016/S0009-2614(00)00654-0

J. N. Harvey, S. Grimme, M . Woeller, S. D. Peyerimhoff, D. Danovich, S. Shaik, Computational prediction of the ISC rate for triplet norbornene, Chem. Phys. Lett., 322, (2000), 358-362. DOI:10.1016/S0009-2614(00)00442-5

M. Woeller, S. Grimme, and S. D. Peyerimhoff, D. Danovich, M. Filatov, and S. Shaik, A theoretical study of the radiationless decay mechanism of cyclic alkenes in the lowest triplet state, J. Phys. Chem. A., 104, (2000), 5366-5373. DOI:10.1021/jp0003398

M. Filatov, S. Shaik, M. Woeller, S. Grimme, S. D. Peyerimhoff, Locked alkenes with a short triplet state lifetime, Chem. Phys. Lett., 316,(2000), 135-140. DOI:10.1016/S0009-2614(99)00965-3

F. Furche, R. Ahlrichs, C. Wachsmann, E. Weber, A. Sobanski, F. Vögtle, S. Grimme, Circular dichroism of helicenes investigated by time-dependent density functional theory, J. Am. Chem. Soc., 122, (2000), 1717-1724. DOI:10.1021/ja991960s

S. Grimme und M. Waletzke, Multi-reference Møller-plesset theory: computational strategies for large molecules, Phys. Chem. Chem. Phys., 2, (2000), 2075-2081. DOI:10.1039/b000177p

A. B. J. Parusel and S. Grimme, A Theoretical study of the excited states of chlorophyll a and pheophytin a, J. Phys. Chem. B., 104, (2000), 5395-5398. DOI:10.1021/jp000346w

A. Muhlpfordt, R. Schanz, N. Ernsting, V. Farztdinov, S. Grimme, Coumarin 153 in the gas phase: optical spectra and quantum chemical calculations, Phys. Chem. Chem. Phys., 1, (1999), 3209-3218. DOI:10.1039/a902491c

F. Dojo, A. Hirsch and S. Grimme, The addition patterns of C₆₀ trisadducts involving the positional relationsships e and trans-n (n=2-4): isolation, properties and determination of the absolute configuration of tris(malonates) and tris[bis(oxazolines)], Eur. J. Org. Chem., (1999), 3027. DOI:10.1002/(SICI)1099-0690(199911)1999:11<3027::AID-EJOC3027>3.0.CO;2-S

A. W. Krebs, B. Thölke, K.-I. Pforr, W. A. König, K. Scharwächter, S. Grimme, F. Vögtle, A. Sobanski, J. Schramm und J. Hormes, Synthesis of enantiomerically pure (E)-1,1,3,3,6,6-Hexamethyl-1-sila-4-cycloheptene and its absolute configuration, Tetrahedron Asymmetry, 10, (1999), 3483. DOI:10.1016/S0957-4166(99)00313-4

S. Grimme und M. Waletzke, A combination of Kohn-Sham density functional theory and multi-reference configuration interaction methods, J. Chem. Phys. 111, (1999), 5645. DOI:10.1063/1.479866

Ch. Bulliard, M. Allan, G. Wirtz, E. Haselbach, K. A. Zachariasse, N. Detzer und S. Grimme, An electron-energy-loss and DFT/SCI study of aminobenzonitrile derivatives, J. Phys. Chem. A, 103, (1999), 7766. DOI:10.1021/jp990922s

C. Niederalt, S. Grimme, S. D. Peyerimhoff, A. Sobanski, F. Vögtle, M. Lutz, A. L. Sek, M. J. van Eis, W. H. de Wolf und F. Bickelhaupt, Chiroptical properties of 12,15-Dichloro[3.0] orthometacyclophane - correlations between molecular structure and circular dichroism spectra of a biphenylophane, Tetrahedron Asymmetry, 10, (1999), 2153-2164. DOI:10.1016/S0957-4166(99)00220-7

S. Grimme und S. D. Peyerimhoff, Theoretical study of circular dichroism spectra in the vacuum ultraviolett in The role of Rydberg states in spectroscopy an reactivity (editor C. Sandorfy), Kluwer Academic Publishers, (1999).

S. Grimme, S. D. Peyerimhoff, H. Bouas-Laurent, J.-P. Desvergne, H.-D. Becker, S. M. Sarge and H. Dreeskamp, Calorimetric and quantum chemical studies of some photodimers of anthracenes, Physical Chemistry - Chemical Physics, 1, (1999), 2457. DOI:10.1039/a900965e

U. Wörsdörfer, F. Vögtle, M. Nieger, M. Waletzke, S. Grimme, F. Glorius und A. Pfaltz, A new planar chiral bipyridine ligand, Synthesis, (1999), 597. DOI:10.1055/s-1999-3443

S. Grimme, W. Mennicke, F. Vögtle und M. Nieger, Experimental and theoretical studies of a chiral azulenophane: synthesis, structure and circular dichroism spectra of 14,17-dimethyl-[2](1,3) azuleno[2]paracyclophane, J. Chem. Soc., Perkin Transactions 2, (1999), 521. DOI:10.1039/a808320g

S. Grimme, Wie chiral ist ein Molekül?, Chemie in unserer Zeit, 33, (1999), 370. DOI:10.1002/ciuz.19990330608

B. Kiupel, C. Niederalt, M. Nieger, S. Grimme und F. Vögtle, Geländerhelicale Moleküle, Angew. Chem., 110, (1998), 3206. DOI:10.1002/(SICI)1521-3757(19981102)110:21<3206::AID-ANGE3206>3.0.CO;2-Q

J. Behr, R. Braun, S. Grimme, M. Kummer, H.-D. Martin, B. Mayer, M. R. Rubin und C. Ruck, Multichromophoric systems by Diels-Alder reaction of barrelene with o-benzoquinones: tetracyclo[6.2.2.2 ^3,6.0^2,7]tetradeca-9,11,13-triene-4,5-diones , Eur. J. Org. Chem., (1998), 2339. DOI:10.1002/(SICI)1099-0690(199811)1998:11<2339::AID-EJOC2339>3.0.CO;2-2

S. Grimme, Continuous symmetry measures for electronic wavefunctions, Chem. Phys. Lett., 297, (1998), 15. DOI:10.1016/S0009-2614(98)01101-4

V. Huber, K. R. Asmis, A.-C. Sergenton, M. Allan und S. Grimme, Electron-energy-loss and DFT/SCI study of the singlet and triplet excited states and electron attachment energies of tetramethylsilane, hexamethyldisilane, tris-(trimetylsilyl)- silane and tetramethoxysilane, J. Phys. Chem. A, 102, (1998), 3524. DOI:10.1021/jp980537n

A. B. J. Parusel, W. Nowak, S. Grimme und G. Köhler, A comparative theoretical study on charge transfer fluorescence probes: 6-propanoyl-2-(N,N-dimethylamino) naphthalene and derivatives, J. Phys. Chem. A, 102, (1998), 7149. DOI:10.1021/jp981540+

S. Grimme, A. Sobanski, J. Harren und F. Vögtle, Structur-chiroptic relations of planar chiral and helical molecules, Eur. J. Org. Chem., (1998), 1491. DOI:10.1002/(SICI)1099-0690(199808)1998:8<1491::AID-EJOC1491>3.0.CO;2-6

A. B. J. Parusel, G. Köhler und S. Grimme, Density functional study of excited charge transfer state formation in 4-(N,N-dimethylamino)benzonitrile, J. Phys. Chem. A, 102, (1998), 6297. DOI:10.1021/jp9800867

M. Habel, C. Niederalt, S. Grimme, M. Nieger und F. Vögtle, The first 1,10-diaza[2.2]metacyclophanes - strained medium membered heterocycles, Eur. J. Org. Chem., (1998), 1471. DOI:10.1002/(SICI)1099-0690(199807)1998:7<1471::AID-EJOC1471>3.0.CO;2-E

S. Grimme, M. Woeller, S. D. Peyerimhoff, D. Danovich und S. Shaik, Theoretical study of the radiationless decay channels of triplet state norbornene, Chem. Phys. Lett., 287, (1998), 601. DOI::10.1016/S0009-2614(98)00179-1

S. Grimme, I. Pischel, S. Laufenberg und F. Vögtle, Synthesis, structure and chiroptical properties of the first 4-Oxa[7]paracyclophane, Chirality, 10, (1998), 147. DOI:10.1002/chir.23

C. Bulliard, M. Allan, J. M. Smith, D. A. Hrovat, W. T. Borden und S. Grimme, Singlet and triplet excited states of a pyramidalized alkene - electron-energy-loss spectra, photoelectron spectra and calculations of the excited states of tricyclo[3.3.3.0^3,7]undec-3(7)-ene, Chem. Phys., 225, (1997), 153. DOI:10.1016/S0301-0104(97)00224-3

F. Pulm, J. Schramm, H. Lagier, J. Hormes, S. Grimme und S. D. Peyerimhoff, Theoretical and experimental investigations of the electronic circular dichroism and absorption spectra of alkylsubstituted camphorderivatives, Chem. Phys., 224, (1997), 143. DOI:10.1016/S0301-0104(97)00258-9

U. Hohm, D. Goebel und S. Grimme, Experimental and theoretical study of the dipole polarizability of ferrocene Fe(C₅₅)₂, Chem. Phys. Lett., 272, (1997), 328. DOI:10.1016/S0009-2614(97)00556-3

C. Engemann, G. Köhring, A. Pantelouris, J. Hormes, S. Grimme, S. D. Peyerimhoff, J. Clade, F. Frick und M. Jansen, Experimental and theoretical investigations of the x-ray absorption near edge spectra (XANES) of P₄O₆ and P₄O₆X (X=O, S, Se), Chem. Phys., 221, (1997), 189. DOI:10.1016/S0301-0104(97)00160-2

S. Grimme, Bond and atomization energies of C₆₀ and C₇₀ fullerenes , J. Mol. Struct. (Theochem), 398, (1997), 301. DOI:10.1016/S0166-1280(96)04931-7

S. Grimme, I. Pischel, M. Nieger und F. Vögtle, X-Ray and quantum chemical studies of strained phenanthrenes, J. Chem. Soc., Perkin Trans. 2, (1996), 2771. DOI:10.1039/P29960002771

I. Frank, S. Grimme und S. D. Peyerimhoff, Quantum chemical investigations of the thermal and photoinduced proton-transfer Reactions of 2-(2',4'-Dinitrobenzyl)pyridine, J. Phys. Chem., 100, (1996), 16187. DOI:10.1021/jp960923+

G. Pohlers, H. Dreeskamp und S. Grimme, The mechanism of photochemical C-O or C-S bond cleavage of aryl(thio)ethers, J. Photochem. Photobiol. A: Chem., 95, (1996), 41. DOI:10.1016/1010-6030(95)04239-3

J. Issberner, M. Böhme, S. Grimme, M. Nieger, W. Paulus und F. Vögtle, Poly(amine/imine) dendrimers bearing planar chiral terminal groups - synthesis and chiroptical properties, Tetrahedron: Asymmetry, 7, (1996), 2223. DOI:10.1016/0957-4166(96)00277-7

S. Grimme, Density functional calculations with configuration interaction for the excited states of molecules, Chem. Phys. Lett., 259, (1996), 128. DOI:10.1016/0009-2614(96)00722-1

S. Grimme, Theoretical bond and strain energies of molecules derived from properties of the charge density at bond critical points, J. Am. Chem. Soc., 118, (1996), 1529. DOI:10.1021/ja9532751

I. Pischel, S. Grimme, S. Kotila, M. Nieger und F. Vögtle, A configurationally stable pyrrolohelicene: experimental and theoretical structure-chiroptic relationships, Tetrahedron: Asymmetry, 7, (1996), 109. DOI:10.1016/0957-4166(95)00427-0

S. Grimme und S. D. Peyerimhoff, Theoretical study of the structures and racemization barriers of [n]helicenes (n=3-6,8), Chem. Phys., 204, (1996), 411. DOI:10.1016/0301-0104(95)00275-8

C. Niederalt, S. Grimme und S. D. Peyerimhoff, Ab initio theoretical study of the electronic absorption spectra of polycyclic aromatic hydrocarbon radical ations of naphthalene, anthracene and phenanthrene, Chem. Phys. Lett., 245, (1995), 455. DOI:10.1016/0009-2614(95)01012-X

I. Frank, S. Grimme, M. von Arnim und S. D. Peyerimhoff, The solvent shift in the n®p* excitation of CH₂OnH₂ O: An MRD-CI investigation using effective potentials for the representation of the water molecules , Chem. Phys., 199, (1995), 145. DOI:10.1016/0301-0104(95)00223-B

I. Frank, S. Grimme, S. D. Peyerimhoff, B. Sauter und C. Bräuchle, Theoretical investigation of the relation of hole-burning properties and the electronic structure of chemisorbed dyes , J. Chem. Phys., 103, (1995), 219. DOI:10.1063/1.469635

D. Wortmann-Saleh, S. Grimme, B. Engels, D. Müller und F. Vögtle, A study of the N-inversion barrier and the circular dichroism spectra of 1-thia-10-aza[2.2]metacyclophane, J. Chem. Soc. Perkin Trans. 2, (1995), 1185. DOI:10.1039/P29950001185

S. Grimme, I. Pischel, F. Vögtle und M. Nieger, Experimental and theoretical study of dithia[n]metacyclophanes: syntheses, chiroptical properties and conformational analysis, J. Am. Chem. Soc., 117, (1995), 157. DOI:10.1021/ja00106a019

S. Grimme und S. D. Peyerimhoff, Theoretical study of the valence isomerization of anthracene and 9-tert-butylanthracene to their Dewar forms in ground and excited states, J. Phys. Chem., 98, (1994), 12927. DOI:10.1021/j100100a019

S. Grimme, R. Lemmerz und F. Vögtle, A chiral Adamantanophane: preparation, enantiomer separation, theoretical and experimental circular dichroism and absolute configuration, Chem. Ber., 127, (1994), 2081. DOI:10.1002/cber.19941271034

G. Pohlers, S. Grimme und H. Dreeskamp, Chemically induced dynamic nuclear polarization and fluorescence spectroscopy studies of the C-O bond cleavage of a- and b-1,1-dimethyl-naphtylether, J. Photochem. Photobiol. A: Chem., 79, (1994), 153. DOI:10.1016/1010-6030(93)03748-6

I. Frank, S. Grimme und S. D. Peyerimhoff, Ab initio study of the isomerization of substituted benzenes and [6]paracyclophanes to the Dewar benzene isomers, J. Am. Chem. Soc., 116, (1994), 5949. DOI:10.1021/ja00092a051

S. Grimme, MRD-CI studies of vertical excitation energies of unsaturated hydrocarbon molecules, J. Comp. Chem., 15, (1994), 424. DOI:10.1002/jcc.540150406

M. Carnell, S. Grimme und S. D. Peyerimhoff, Theoretical study of the circular dichroism and VUV spectra of trans-2,3-dimethyloxirane, Chem. Phys., 179, (1994), 385. DOI:10.1016/0301-0104(94)87015-2

S. Grimme, S. D. Peyerimhoff, S. Bartram, F. Vögtle, A. Breest und J. Hormes, Experimental and theoretical study of the circular dichroism spectra of oxa- and thia[2.2]metacyclophane , Chem. Phys. Lett., 213, (1993), 32. DOI:10.1016/0009-2614(93)85414-J

G. Grimme, S. Grimme, P. G. Jones und P. Boldt, AM1 and X-ray studies of the structures and isomerization reactions of Indigo dyes, Chem. Ber., 126, (1993), 1015. DOI:10.1002/cber.19931260423

S. Grimme, Ab initio study of the structures and dipole moment of azulene, Chem. Phys. Lett., 201, (1993), 67. DOI:10.1016/0009-2614(93)85035-M

S. Grimme, Theoretical study of [4]paracyclophane and its dewar benzene and prismane valence isomers, J. Am. Chem. Soc., 114, (1992), 10542. DOI:10.1021/ja00052a058

S. Grimme und H.-G. Löhmannsröben, MO theoretical investigation of strained PAH molecules: effects of methyl substituents in ground and excited states, J. Chem. Phys., 96, (1992), 7005. DOI:10.1021/j100196a029

S. Grimme und H. Dreeskamp, Singlet and triplet state photodissociation of C-O and C-N bonds in aromatic acetones studied by ¹H-CIDNP spectroscopy, J. Photochem. Photobiol. A. Chem., 65, (1992), 371. DOI:10.1016/1010-6030(92)80018-Q

S. Grimme, MO theoretical investigation on the photodissociation of carbon-oxygen bonds in aromatic compounds, Chem. Phys., 163, (1992), 313. DOI:10.1016/0301-0104(92)87112-M