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Fully Automated Flexible Docking of Ligands into Flexible Synthetic Receptors Using Forward and Inverse Docking Strategies., , , , and . Journal of Chemical Information and Modeling, 46 (2): 903-911 (2006)AIScore Chemically Diverse Empirical Scoring Function Employing Quantum Chemical Binding Energies of Hydrogen-Bonded Complexes., , , and . Journal of Chemical Information and Modeling, 48 (7): 1492-1510 (2008)Persistent Room Temperature Phosphorescence from Triarylboranes: A Combined Experimental and Theoretical Study, , , , , , , , , and 2 other author(s). Angew. Chem. Int. Ed., (August 2020)QM/MM calculation of solvent effects on absorption spectra of guanine., , , and . J. Comput. Chem., 31 (1): 90-106 (2010)Ab initio prediction of 15N-NMR chemical shift in -boron nitride based on an analysis of connectivities., and . J. Comput. Chem., 19 (7): 716-725 (1998)Theoretical investigation of the Renner-Teller effect in $\upDelta$ electronic states of tetra-atomic molecules. 1. Variational calculation of vibronic structure in the 11$\upDelta$gstate of B2H2, , and . Molecular Physics, 97 (6): 731--742 (September 1999)Einfluß der Ladungsverteilung auf die Bindungslängen im P4O6-Gerüst von Verbindungen des Typs P4O6X, , , , , and . Angewandte Chemie, 106 (5): 578--581 (March 1994)Relative Stability of the Planar and Butterfly-like Structures of Cyclic P2O2, , , , and . The Journal of Physical Chemistry, 100 (1): 120--122 (January 1996)Molecular design of two sterol 14α-demethylase homology models and their interactions with the azole antifungals ketoconazole and bifonazole., , , and . J. Comput. Aided Mol. Des., 19 (3): 149-163 (2005)On the photophysical properties of IrIII, PtII, and PdII (phenylpyrazole) (phenyldipyrrin) complexes, , , , , , , , and . Phys. Chem. Chem. Phys., 22 (6): 3217-3233 (2020)