Bernd Engels
Orcid: 0000-0003-3057-389X
According to our database1,
Bernd Engels
authored at least 20 papers
between 2001 and 2023.
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Bibliography
2023
Structure and bonding of proximity-enforced main-group dimers stabilized by a rigid naphthyridine diimine ligand.
J. Comput. Chem., January, 2023
2018
A model hamiltonian tuned toward high level ab initio calculations to describe the character of excitonic states in perylenebisimide aggregates.
J. Comput. Chem., 2018
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., 2018
2016
Charge carrier mobilities in organic semiconductor crystals based on the spectral overlap.
J. Comput. Chem., 2016
A theoretical description of charge reorganization energies in molecular organic P-type semiconductors.
J. Comput. Chem., 2016
Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials.
J. Comput. Chem., 2016
2014
CAST: A new program package for the accurate characterization of large and flexible molecular systems.
J. Comput. Chem., 2014
2013
J. Comput. Chem., 2013
2012
Tabu search based global optimization algorithms for problems in computational chemistry.
J. Cheminformatics, 2012
J. Comput. Chem., 2012
2011
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., 2011
J. Comput. Chem., 2011
2010
Predicting the tautomeric equilibrium of acetylacetone in solution. I. The right answer for the wrong reason?
J. Comput. Chem., 2010
2008
New Tabu Search based global optimization methods outline of algorithms and study of efficiency.
J. Comput. Chem., 2008
Conformational analysis of arginine in gas phase - A strategy for scanning the potential energy surface effectively.
J. Comput. Chem., 2008
2007
2006
J. Comput. Chem., 2006
2005
YANA - a software tool for analyzing flux modes, gene-expression and enzyme activities.
BMC Bioinform., 2005
2003
Special Section: Closed-Loop Supply Chains: Practice and Potential: Closed-Loop Supply Chains for Spent Batteries.
Interfaces, 2003
2001
Individually Selecting Multi-reference CI and Its Application to Biradicalic Cyclizations.
Comput. Chem., 2001