Christel M. Marian

According to our database, Christel M. Marian authored at least 8 papers between 1998 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2024

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., December, 2024

2010

QM/MM calculation of solvent effects on absorption spectra of guanine.

Maja Parac, Markus Doerr, Christel M. Marian, Walter Thiel

J. Comput. Chem., 2010

2008

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

2007

Quantum chemical investigation of hydrogen-bond strengths and partition into donor and acceptor contributions.

Stephan Raub, Christel M. Marian

J. Comput. Chem., 2007

2006

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

2005

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

2002

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

1998

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