Bernd Engels

Orcid: 0000-0003-3057-389X

According to our database1, Bernd Engels authored at least 20 papers between 2001 and 2023.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of four.

Timeline

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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
PathOpt - A global transition state search approach: Outline of algorithm.
J. Comput. Chem., 2013

2012
Tabu search based global optimization algorithms for problems in computational chemistry.
J. Cheminformatics, 2012

Comparison of the electronic structure of different perylene-based dye-aggregates.
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

Efficiency of tabu-search-based conformational search algorithms.
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
Gradient tabu search.
J. Comput. Chem., 2007

2006
DIESEL-MP2: A new program to perform large-scale multireference-MP2 computations.
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


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