Computer-Chemie-Centrum (CCC)

Reversible gating of singlet fission by tuning the role of a charge-transfer state (2025) Bo Y, Hou Y, Lavergne DA, Clark T, Ferguson MJ, Tykwinski RR, Guldi DM Journal article From Handbooks to High-Throughput: Rule-Based Prediction of Electronic Absorption Maxima from SMILES with ChromoPredict (2025) Forster C, Müller C Journal article Interplay between Through-Space and Through-Bond Electronic Coupling in Singlet Fission (2025) Thiel D, Gotfredsen H, Greißel P, Chen L, Krug M, Papadopoulos I, Ferguson MJ, et al. Journal article Morphological and Electronic Control of Interfacial Charge Transfer in 2D Transition Metal Dichalcogenide Hybrids (2025) Mack E, Cadranel A, Guldi DM, Harrer E, Zhou X, Wu M, Lourenço LM, et al. Journal article Intramolecular Singlet Fission in Individual Graphene Nanoribbons─Competition with a Charge Transfer (2025) Greißel P, Beneventi GM, Weiß R, Wollny AS, Dubey RK, Melle-Franco M, Clark T, et al. Journal article Helically Chiral Mixed-Valence Systems Comprising N-Heterotriangulenes: Stabilization of the Cationic Species by π-Expansion (2025) Borstelmann J, Zank S, Krug M, Berger G, Fröhlich N, Glotz G, Gnannt F, et al. Journal article Mode of Metal Ligation Governs Inhibition of Carboxypeptidase A (2024) Amador Balderas JA, Beierlein F, Horn A, Volkenandt S, Völcker L, Mokhtari N, Epee Ndongue JC, Imhof P Journal article Classification of substances by health hazard using deep neural networks and molecular electron densities (2024) Singh S, Zeh G, Freiherr J, Bauer T, Türkmen I, Grasskamp AT Journal article Fused Hexabenzocoronene-Porphyrin Conjugates with Tailorable Excited-State Lifetimes (2024) Oleszak C, Schol P, Ritterhoff C, Krug M, Martin M, Bo Y, Meyer B, et al. Journal article Correspondence between the reaction force minimum and the onset of abrupt variations of the kinetic and potential energies in bond dissociation and formation (2024) Politzer P, Gutiérrez-Oliva S, Clark T, Murray JS Journal article