Bernd Engels

Volker Settels, Wenlan Liu, Jens Pflaum, Reinhold F. Fink, Bernd Engels: Comparison of the electronic structure of different perylene-based dye-aggregates. Journal of Computational Chemistry 33(18): 1544-1553 (2012)

Wenlan Liu, Volker Settels, Philipp H. P. Harbach, Andreas Dreuw, Reinhold F. Fink, Bernd Engels: Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates. Journal of Computational Chemistry 32(9): 1971-1981 (2011)

Christoph Grebner, Johannes Becker, Svetlana Stepanenko, Bernd Engels: Efficiency of tabu-search-based conformational search algorithms. Journal of Computational Chemistry 32(10): 2245-2253 (2011)

Sebastian Schlund, Eline M. Basílio Janke, Klaus Weisz, Bernd Engels: Predicting the tautomeric equilibrium of acetylacetone in solution. I. The right answer for the wrong reason? Journal of Computational Chemistry 31(4): 665-670 (2010)

Sebastian Schlund, Robert Müller, Carsten Graßmann, Bernd Engels: Conformational analysis of arginine in gas phase - A strategy for scanning the potential energy surface effectively. Journal of Computational Chemistry 29(3): 407-415 (2008)

Svetlana Stepanenko, Bernd Engels: New Tabu Search based global optimization methods outline of algorithms and study of efficiency. Journal of Computational Chemistry 29(5): 768-780 (2008)

Svetlana Stepanenko, Bernd Engels: Gradient tabu search. Journal of Computational Chemistry 28(2): 601-611 (2007)

Patrick Musch, Bernd Engels: DIESEL-MP2: A new program to perform large-scale multireference-MP2 computations. Journal of Computational Chemistry 27(10): 1055-1062 (2006)

Roland Schwarz, Patrick Musch, Axel von Kamp, Bernd Engels, R. Heiner Schirmer, Stefan Schuster, Thomas Dandekar: YANA - a software tool for analyzing flux modes, gene-expression and enzyme activities. BMC Bioinformatics 6: 135 (2005)

Bernd Engels, Michael Hanrath, Christian Lennartz: Individually Selecting Multi-reference CI and Its Application to Biradicalic Cyclizations. Computers & Chemistry 25(1): 15-38 (2001)