Bernd Engels

Publication Activity (10 Years)

Years Active: 2001-2023
Publications (10 Years): 6

Top Topics

Clustering Procedure

Charge Coupled Devices

Light Emitting Diodes

Top Venues

J. Comput. Chem.

Publications

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) (2023)
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) (2018)
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) (2018)
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) (2016)
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) (2016)
Charlotte Brückner, Bernd Engels
A theoretical description of charge reorganization energies in molecular organic P-type semiconductors. J. Comput. Chem. 37 (15) (2016)
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) (2014)
Christoph Grebner, Lukas P. Pason, Bernd Engels
PathOpt - A global transition state search approach: Outline of algorithm. J. Comput. Chem. 34 (21) (2013)
Christoph Grebner, Johannes Becker, Daniel Weber, Bernd Engels
Tabu search based global optimization algorithms for problems in computational chemistry. J. Cheminformatics 4 (S-1) (2012)
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) (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. J. Comput. Chem. 32 (9) (2011)
Christoph Grebner, Johannes Becker, Svetlana Stepanenko, Bernd Engels
Efficiency of tabu-search-based conformational search algorithms. J. Comput. Chem. 32 (10) (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? J. Comput. Chem. 31 (4) (2010)
Svetlana Stepanenko, Bernd Engels
New Tabu Search based global optimization methods outline of algorithms and study of efficiency. J. Comput. Chem. 29 (5) (2008)
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) (2008)
Svetlana Stepanenko, Bernd Engels
Gradient tabu search. J. Comput. Chem. 28 (2) (2007)
Patrick Musch, Bernd Engels
DIESEL-MP2: A new program to perform large-scale multireference-MP2 computations. J. Comput. Chem. 27 (10) (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 Bioinform. 6 (2005)
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) (2003)
Bernd Engels, Michael Hanrath, Christian Lennartz
Individually Selecting Multi-reference CI and Its Application to Biradicalic Cyclizations. Comput. Chem. 25 (1) (2001)