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2020 – today
- 2023
[j20]Jonas Weiser
, Jingjing Cui, Rian D. Dewhurst, Holger Braunschweig, Bernd Engels, Felipe Fantuzzi:
Structure and bonding of proximity-enforced main-group dimers stabilized by a rigid naphthyridine diimine ligand. J. Comput. Chem. 44(3): 456-467 (2023)
2010 – 2019
- 2018
- [j19]Jaita Banerjee, Stefan Behnle, Martin C. E. Galbraith, Volker Settels, Bernd Engels, Ralf Tonner, Reinhold F. Fink:
Comparison of the periodic slab approach with the finite cluster description of metal-organic interfaces at the example of PTCDA on Ag(110). J. Comput. Chem. 39(14): 844-852 (2018) - [j18]Wenlan Liu, Sofia Canola, Andreas Köhn, Bernd Engels, Fabrizia Negri, Reinhold F. Fink:
A model hamiltonian tuned toward high level ab initio calculations to describe the character of excitonic states in perylenebisimide aggregates. J. Comput. Chem. 39(24): 1979-1989 (2018) - 2016
- [j17]Charlotte Brückner, Bernd Engels:
A theoretical description of charge reorganization energies in molecular organic P-type semiconductors. J. Comput. Chem. 37(15): 1335-1344 (2016) - [j16]Daniel Bellinger, Volker Settels, Wenlan Liu, Reinhold F. Fink, Bernd Engels:
Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials. J. Comput. Chem. 37(17): 1601-1610 (2016) - [j15]Vera Stehr, Reinhold F. Fink, Carsten Deibel, Bernd Engels:
Charge carrier mobilities in organic semiconductor crystals based on the spectral overlap. J. Comput. Chem. 37(23): 2146-2156 (2016) - 2014
- [j14]Christoph Grebner, Johannes Becker, Daniel Weber, Daniel Bellinger, Maxim Tafipolski, Charlotte Brückner, Bernd Engels:
CAST: A new program package for the accurate characterization of large and flexible molecular systems. J. Comput. Chem. 35(24): 1801-1807 (2014) - 2013
- [j13]Christoph Grebner, Lukas P. Pason, Bernd Engels:
PathOpt - A global transition state search approach: Outline of algorithm. J. Comput. Chem. 34(21): 1810-1818 (2013) - 2012
- [j12]Volker Settels, Wenlan Liu, Jens Pflaum, Reinhold F. Fink, Bernd Engels:
Comparison of the electronic structure of different perylene-based dye-aggregates. J. Comput. Chem. 33(18): 1544-1553 (2012) - [j11]Christoph Grebner, Johannes Becker, Daniel Weber, Bernd Engels:
Tabu search based global optimization algorithms for problems in computational chemistry. J. Cheminformatics 4(S-1): 10 (2012) - 2011
- [j10]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. J. Comput. Chem. 32(9): 1971-1981 (2011) - [j9]Christoph Grebner, Johannes Becker, Svetlana Stepanenko, Bernd Engels:
Efficiency of tabu-search-based conformational search algorithms. J. Comput. Chem. 32(10): 2245-2253 (2011) - 2010
- [j8]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? J. Comput. Chem. 31(4): 665-670 (2010)
2000 – 2009
- 2008
- [j7]Sebastian Schlund, Robert Müller, Carsten Graßmann, Bernd Engels:
Conformational analysis of arginine in gas phase - A strategy for scanning the potential energy surface effectively. J. Comput. Chem. 29(3): 407-415 (2008) - [j6]Svetlana Stepanenko, Bernd Engels:
New Tabu Search based global optimization methods outline of algorithms and study of efficiency. J. Comput. Chem. 29(5): 768-780 (2008) - 2007
- [j5]Svetlana Stepanenko, Bernd Engels:
Gradient tabu search. J. Comput. Chem. 28(2): 601-611 (2007) - 2006
- [j4]Patrick Musch, Bernd Engels:
DIESEL-MP2: A new program to perform large-scale multireference-MP2 computations. J. Comput. Chem. 27(10): 1055-1062 (2006) - 2005
- [j3]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 Bioinform. 6: 135 (2005) - 2003
- [j2]Frank Schultmann, Bernd Engels, Otto Rentz:
Special Section: Closed-Loop Supply Chains: Practice and Potential: Closed-Loop Supply Chains for Spent Batteries. Interfaces 33(6): 57-71 (2003) - 2001
- [j1]Bernd Engels, Michael Hanrath, Christian Lennartz:
Individually Selecting Multi-reference CI and Its Application to Biradicalic Cyclizations. Comput. Chem. 25(1): 15-38 (2001)
Coauthor Index
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