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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)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)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)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)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)Conformation and Hydrogen Bonding Properties of an Aziridinyl Peptide:~ X-ray Structure Analysis, Raman Spectroscopy and Theoretical Investigations, , , , , , , , , and . The Journal of Physical Chemistry A, 108 (51): 11398--11408 (December 2004)Atomistic Insights into the Inhibition of Cysteine Proteases:~ First QM/MM Calculations Clarifying the Regiospecificity and the Inhibition Potency of Epoxide- and Aziridine-Based Inhibitors, , , , , and . The Journal of Physical Chemistry B, 112 (17): 5458--5469 (May 2008)