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Bond‐Strengthening Backdonation in Aminoborylene‐Stabilized Aminoborylenes: At the Intersection of Borylenes and Diborenes, , , , and . Angewandte Chemie International Edition, (June 2019)Excited-State Dynamics in Perylene-Based Organic Semiconductor Thin Films: Theory Meets Experiment, , , , , , and . The Journal of Physical Chemistry C, 123 (45): 27561-27572 (2019)Highly Conjugated π-Systems Arising from Cannibalistic Hexadehydro-Diels-Alder Couplings: Cleavage of C‒C Single and Triple Bonds, , , , , , , , and . Chemistry – A European Journal, (2020)QM/MM calculations combined with the dimer approach on the static disorder at organic-organic interfaces of thin-film organic solar cells composed of small molecules., , , , and . J. Phys. Org. Chem., (September 2017)Twisting versus Delocalization in CAAC- and NHC-Stabilized Boron-Based Biradicals: The Roles of Sterics and Electronics, , , , , , , and . Chemistry – A European Journal, 27 (16): 5160--5170 (January 2021)Gradient tabu search., and . J. Comput. Chem., 28 (2): 601-611 (2007)Relative Stability of the Planar and Butterfly-like Structures of Cyclic P2O2, , , , and . The Journal of Physical Chemistry, 100 (1): 120--122 (January 1996)Ab initio investigation of the vibronic structure of the C2H spectrum: Calculation of the hyperfine coupling constants for the three lowest-lying electronic states, , and . Journal of Molecular Spectroscopy, 150 (1): 56--69 (November 1991)Advantages and limitations of Kohn–Sham orbitals as single electron basis for multireference configuration interaction and multireference perturbation theory, , and . J. Chem. Phys., 119 (22): 11591--11601 (November 2003)Atomistic Insights into the Inhibition of Cysteine Proteases: First QM/MM Calculations Clarifying the Stereoselectivity of Epoxide-Based Inhibitors, , , , , and . The Journal of Physical Chemistry B, 112 (37): 11798--11808 (September 2008)