Ab initio prediction of 15N-NMR chemical shift in -boron nitride based on an analysis of connectivities. - Marcus Gastreich; Christel M. Marian (J. Comput. Chem., 1998)

Spin-orbit coupling of DFT/MRCI wavefunctions: Method, test calculations, and application to thiophene. - Martin Kleinschmidt; Jörg Tatchen; Christel M. Marian (J. Comput. Chem., 2002)

Molecular design of two sterol 14α-demethylase homology models and their interactions with the azole antifungals ketoconazole and bifonazole. - Bernd Rupp; Stephan Raub; Christel M. Marian; Hans-Dieter Höltje (J. Comput. Aided Mol. Des., 2005)

Fully Automated Flexible Docking of Ligands into Flexible Synthetic Receptors Using Forward and Inverse Docking Strategies. - Andreas Kämper; Joannis Apostolakis; Matthias Rarey; Christel M. Marian; Thomas Lengauer (J. Chem. Inf. Model., 2006)

Quantum chemical investigation of hydrogen-bond strengths and partition into donor and acceptor contributions. - Stephan Raub; Christel M. Marian (J. Comput. Chem., 2007)

AIScore Chemically Diverse Empirical Scoring Function Employing Quantum Chemical Binding Energies of Hydrogen-Bonded Complexes. - Stephan Raub; Andreas Steffen; Andreas Kämper; Christel M. Marian (J. Chem. Inf. Model., 2008)

QM/MM calculation of solvent effects on absorption spectra of guanine. - Maja Parac; Markus Doerr; Christel M. Marian; Walter Thiel (J. Comput. Chem., 2010)

Simulating the full spin manifold of triplet-pair states in a series of covalently linked TIPS-pentacenes. - Timo Schulz; Christel M. Marian (J. Comput. Chem., 2024)