Individually Selecting Multi-reference CI and Its Application to Biradicalic Cyclizations. - Bernd Engels; Michael Hanrath; Christian Lennartz (Comput. Chem., 2001)

Special Section: Closed-Loop Supply Chains: Practice and Potential: Closed-Loop Supply Chains for Spent Batteries. - Frank Schultmann; Bernd Engels; Otto Rentz (Interfaces, 2003)

YANA - a software tool for analyzing flux modes, gene-expression and enzyme activities. - Roland Schwarz 002; Patrick Musch; Axel von Kamp; Bernd Engels; R. Heiner Schirmer; Stefan Schuster; Thomas Dandekar (BMC Bioinform., 2005)

DIESEL-MP2: A new program to perform large-scale multireference-MP2 computations. - Patrick Musch; Bernd Engels (J. Comput. Chem., 2006)

Gradient tabu search. - Svetlana Stepanenko; Bernd Engels (J. Comput. Chem., 2007)

Conformational analysis of arginine in gas phase - A strategy for scanning the potential energy surface effectively. - Sebastian Schlund; Robert Müller; Carsten Graßmann; Bernd Engels (J. Comput. Chem., 2008)

New Tabu Search based global optimization methods outline of algorithms and study of efficiency. - Svetlana Stepanenko; Bernd Engels (J. Comput. Chem., 2008)

Predicting the tautomeric equilibrium of acetylacetone in solution. I. The right answer for the wrong reason? - Sebastian Schlund; Eline M. Basílio Janke; Klaus Weisz; Bernd Engels (J. Comput. Chem., 2010)

Efficiency of tabu-search-based conformational search algorithms. - Christoph Grebner; Johannes Becker; Svetlana Stepanenko; Bernd Engels (J. Comput. Chem., 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. - Wenlan Liu; Volker Settels; Philipp H. P. Harbach; Andreas Dreuw; Reinhold F. Fink; Bernd Engels (J. Comput. Chem., 2011)

Comparison of the electronic structure of different perylene-based dye-aggregates. - Volker Settels; Wenlan Liu; Jens Pflaum; Reinhold F. Fink; Bernd Engels (J. Comput. Chem., 2012)

Tabu search based global optimization algorithms for problems in computational chemistry. - Christoph Grebner; Johannes Becker; Daniel Weber 011; Bernd Engels (J. Cheminformatics, 2012)

PathOpt - A global transition state search approach: Outline of algorithm. - Christoph Grebner; Lukas P. Pason; Bernd Engels (J. Comput. Chem., 2013)

CAST: A new program package for the accurate characterization of large and flexible molecular systems. - Christoph Grebner; Johannes Becker; Daniel Weber 011; Daniel Bellinger; Maxim Tafipolski; Charlotte Brückner; Bernd Engels (J. Comput. Chem., 2014)

Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials. - Daniel Bellinger; Volker Settels; Wenlan Liu; Reinhold F. Fink; Bernd Engels (J. Comput. Chem., 2016)

A theoretical description of charge reorganization energies in molecular organic P-type semiconductors. - Charlotte Brückner; Bernd Engels (J. Comput. Chem., 2016)

Charge carrier mobilities in organic semiconductor crystals based on the spectral overlap. - Vera Stehr; Reinhold F. Fink; Carsten Deibel; Bernd Engels (J. Comput. Chem., 2016)

Comparison of the periodic slab approach with the finite cluster description of metal-organic interfaces at the example of PTCDA on Ag(110). - Jaita Banerjee; Stefan Behnle; Martin C. E. Galbraith; Volker Settels; Bernd Engels; Ralf Tonner; Reinhold F. Fink (J. Comput. Chem., 2018)

A model hamiltonian tuned toward high level ab initio calculations to describe the character of excitonic states in perylenebisimide aggregates. - Wenlan Liu; Sofia Canola; Andreas Köhn; Bernd Engels; Fabrizia Negri; Reinhold F. Fink (J. Comput. Chem., 2018)

Structure and bonding of proximity-enforced main-group dimers stabilized by a rigid naphthyridine diimine ligand. - Jonas Weiser; Jingjing Cui; Rian D. Dewhurst; Holger Braunschweig; Bernd Engels; Felipe Fantuzzi (J. Comput. Chem., 2023)