Bernd Engels - researchr alias

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2023

Structure and bonding of proximity-enforced main-group dimers stabilized by a rigid naphthyridine diimine ligandJonas Weiser, Jingjing Cui, Rian D. Dewhurst, Holger Braunschweig, Bernd Engels, Felipe Fantuzzi. jcc, 44(3):456-467, January 2023. [doi]

2018

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. jcc, 39(14):844-852, 2018. [doi]

A model hamiltonian tuned toward high level ab initio calculations to describe the character of excitonic states in perylenebisimide aggregatesWenlan Liu, Sofia Canola, Andreas Köhn, Bernd Engels, Fabrizia Negri, Reinhold F. Fink. jcc, 39(24):1979-1989, 2018. [doi]

2016

2014

CAST: A new program package for the accurate characterization of large and flexible molecular systemsChristoph Grebner, Johannes Becker, Daniel Weber, Daniel Bellinger, Maxim Tafipolski, Charlotte Brückner, Bernd Engels. jcc, 35(24):1801-1807, 2014. [doi]

2013

PathOpt - A global transition state search approach: Outline of algorithmChristoph Grebner, Lukas P. Pason, Bernd Engels. jcc, 34(21):1810-1818, 2013. [doi]

2012

Tabu search based global optimization algorithms for problems in computational chemistryChristoph Grebner, Johannes Becker, Daniel Weber, Bernd Engels. jcheminf, 4(S-1):10, 2012. [doi]

Comparison of the electronic structure of different perylene-based dye-aggregatesVolker Settels, Wenlan Liu, Jens Pflaum, Reinhold F. Fink, Bernd Engels. jcc, 33(18):1544-1553, 2012. [doi]

2011

Efficiency of tabu-search-based conformational search algorithmsChristoph Grebner, Johannes Becker, Svetlana Stepanenko, Bernd Engels. jcc, 32(10):2245-2253, 2011. [doi]

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 aggregatesWenlan Liu, Volker Settels, Philipp H. P. Harbach, Andreas Dreuw, Reinhold F. Fink, Bernd Engels. jcc, 32(9):1971-1981, 2011. [doi]

2010

Predicting the tautomeric equilibrium of acetylacetone in solution. I. The right answer for the wrong reason?Sebastian Schlund, Eline M. BasÃlio Janke, Klaus Weisz, Bernd Engels. jcc, 31(4):665-670, 2010. [doi]

2008

Conformational analysis of arginine in gas phase - A strategy for scanning the potential energy surface effectivelySebastian Schlund, Robert Müller, Carsten Graßmann, Bernd Engels. jcc, 29(3):407-415, 2008. [doi]

New Tabu Search based global optimization methods outline of algorithms and study of efficiencySvetlana Stepanenko, Bernd Engels. jcc, 29(5):768-780, 2008. [doi]

2007

Gradient tabu searchSvetlana Stepanenko, Bernd Engels. jcc, 28(2):601-611, 2007. [doi]

2006

DIESEL-MP2: A new program to perform large-scale multireference-MP2 computationsPatrick Musch, Bernd Engels. jcc, 27(10):1055-1062, 2006. [doi]

2005

YANA - a software tool for analyzing flux modes, gene-expression and enzyme activitiesRoland Schwarz, Patrick Musch, Axel von Kamp, Bernd Engels, R. Heiner Schirmer, Stefan Schuster, Thomas Dandekar. bmcbi, 6:135, 2005. [doi]

2003

Special Section: Closed-Loop Supply Chains: Practice and Potential: Closed-Loop Supply Chains for Spent BatteriesFrank Schultmann, Bernd Engels, Otto Rentz. interfaces, 33(6):57-71, 2003. [doi]

2001

Individually Selecting Multi-reference CI and Its Application to Biradicalic CyclizationsBernd Engels, Michael Hanrath, Christian Lennartz. CANDC, 25(1):15-38, 2001. [doi]

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