A semi-automated quantum-mechanical workflow for the generation of molecular monolayers and aggregates von Kohn, J. T., Grimme, S., Hansen, A.

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Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential von Kohn, J. T., Gildemeister, N., Grimme, S., Fazzi, D., Hansen, A.

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Systematic quantum chemical study of DNA‐base tautomers von Piacenza, M., Grimme, S.

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TBMaLT, a flexible toolkit for combining tight-binding and machine learning von McSloy, A., Fan, G., Sun, W., Hölzer, C., Friede, M., Ehlert, S., Schütte, N.-E., Grimme, S., Frauenheim, T., Aradi, B.

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Semiempirical hybrid density functional with perturbative second-order correlation von Grimme, Stefan

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N‐Methylimidazolidin‐4‐one organocatalysts: gas‐phase fragmentations of radical cations by experiment and theory von Engeser, M., Mundt, C., Bauer, C., Grimme, S.

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Synthesis of novel pyridyl containing phospholanes and their polynuclear luminescent copper(i) complexes von Musina, E I, Shamsieva, A V, Strelnik, I D, Gerasimova, T P, Krivolapov, D B, Kolesnikov, I E, Grachova, E V, Tunik, S P, Bannwarth, C, Grimme, S, Katsyuba, S A, Karasik, A A, Sinyashin, O G

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Synthesis of a monomolecular anionic FLP complex von Kyri, A W, Kunzmann, R, Schnakenburg, G, Qu, Z-W, Grimme, S, Streubel, R

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Stereoelectronic Substituent Effects in Saturated Main Group Molecules:  Severe Problems of Current Kohn−Sham Density Functional Theory von Grimme, S, Steinmetz, M, Korth, M

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Accurate description of van der Waals complexes by density functional theory including empirical corrections von Grimme, Stefan

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comparative quantum chemical study of the ruthenium catalyzed olefin metathesis von Piacenza, M, Hyla-Kryspin, I, Grimme, S

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Revealing weak spin-orbit coupling effects on charge carriers in a π -conjugated polymer von Malissa, H., Miller, R., Baird, D. L., Jamali, S., Joshi, G., Bursch, M., Grimme, S., van Tol, J., Lupton, J. M., Boehme, C.

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Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies von Grimme, Stefan

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Accurate Calculation of the Heats of Formation for Large Main Group Compounds with Spin-Component Scaled MP2 Methods von Grimme, Stefan

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On the Importance of Electron Correlation Effects for the π-π Interactions in Cyclophanes von Grimme, Stefan

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Calculation of frequency dependent optical rotation using density functional response theory von Grimme, Stefan

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Substantial Errors from Time-Dependent Density Functional Theory for the Calculation of Excited States of Large π Systems von Grimme, Stefan, Parac, Maja

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The Vibronic Structure of Electronic Absorption Spectra of Large Molecules:  A Time-Dependent Density Functional Study on the Influence of “Exact” Hartree−Fock Exchange von Dierksen, Marc, Grimme, Stefan

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Theoretical study of the structures and racemization barriers of [n]helicenes (n = 3–6, 8) von Grimme, S., Peyerimhoff, S.D.

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Systematic Investigation of Modern Quantum Chemical Methods to Predict Electronic Circular Dichroism Spectra von Diedrich, Christian, Grimme, Stefan

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