Bernd Engels

发表

CAST: A new program package for the accurate characterization of large and flexible molecular systems

Christoph Grebner, Daniel Weber, Johannes Becker, 2014, J. Comput. Chem..

Auxiliary drive device, wheelchair and procedures for the determination of physical performance of a wheelchair user

Thomas Birmanns, Bernd Engels, Ralf Ledda, 2010 .

A theoretical description of charge reorganization energies in molecular organic P‐type semiconductors

Charlotte Brückner, Bernd Engels, B. Engels, 2016, J. Comput. Chem..

Comparison of the electronic structure of different perylene‐based dye‐aggregates

Bernd Engels, Wenlan Liu, Volker Settels, 2012, J. Comput. Chem..

A model hamiltonian tuned toward high level ab initio calculations to describe the character of excitonic states in perylenebisimide aggregates

Bernd Engels, Sofia Canola, Fabrizia Negri, 2018, J. Comput. Chem..

New Tabu Search based global optimization methods outline of algorithms and study of efficiency

Bernd Engels, Svetlana Stepanenko, B. Engels, 2008, J. Comput. Chem..

YANA – a software tool for analyzing flux modes, gene-expression and enzyme activities

Stefan Schuster, Axel von Kamp, Thomas Dandekar, 2005, BMC Bioinformatics.

Comparison of the periodic slab approach with the finite cluster description of metal–organic interfaces at the example of PTCDA on Ag(110)

Ralf Tonner, Bernd Engels, Volker Settels, 2016, J. Comput. Chem..

Structure for vehicle seat

Andreas Hansen, Bernd Engels, Stefan Funk, 2007 .

Using flowsheet-based process simulation to develop innovative strategies for waste utilisation in the metal industry

Otto Rentz, Frank Schultmann, Bernd Engels, 2002 .

Tabu search based global optimization algorithms for problems in computational chemistry

Christoph Grebner, Daniel Weber, Johannes Becker, 2012, Journal of Cheminformatics.

Charge carrier mobilities in organic semiconductor crystals based on the spectral overlap

Bernd Engels, Reinhold F. Fink, Vera Stehr, 2016, J. Comput. Chem..

Minicar, especially wheelchair

Thomas Birmanns, Bernd Engels, Stefan Lippert, 2001 .

Efficiency of tabu‐search‐based conformational search algorithms

Christoph Grebner, Bernd Engels, Svetlana Stepanenko, 2011, J. Comput. Chem..

Gradient tabu search

Bernd Engels, Svetlana Stepanenko, B. Engels, 2007, J. Comput. Chem..

Conformational analysis of arginine in gas phase—A strategy for scanning the potential energy surface effectively

Robert Müller, Sebastian Schlund, Bernd Engels, 2008, J. Comput. Chem..

Special Section: Closed-Loop Supply Chains: Practice and Potential: Closed-Loop Supply Chains for Spent Batteries

Otto Rentz, Frank Schultmann, Bernd Engels, 2003, Interfaces.

Individually Selecting Multi-reference CI and Its Application to Biradicalic Cyclizations

Michael Hanrath, Bernd Engels, Christian Lennartz, 2001, Comput. Chem..

Best available techniques and decision support tools to cope with wastes in the metal industry

Otto Rentz, Frank Schultmann, Bernd Engels, 2002 .

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

Andreas Dreuw, Bernd Engels, Wenlan Liu, 2011, J. Comput. Chem..

Predicting the tautomeric equilibrium of acetylacetone in solution. I. The right answer for the wrong reason?

Sebastian Schlund, Bernd Engels, Eline M. Basílio Janke, 2009, J. Comput. Chem..

Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials

Daniel Bellinger, Bernd Engels, Wenlan Liu, 2016, J. Comput. Chem..

PathOpt—A global transition state search approach: Outline of algorithm

Christoph Grebner, Bernd Engels, Lukas P. Pason, 2013, J. Comput. Chem..

Cleaner Technology by Using Flowsheet-Simulation for Decision Support in Process Industries

Otto Rentz, Frank Schultmann, Bernd Engels, 2002 .

A New Tabu-Search-Based Algorithm for Solvation of Proteins.

Walter Thiel, Bernd Engels, Johannes Kästner, 2013, Journal of chemical theory and computation.

Flowsheeting-based simulation of recycling concepts in the metal industry

Otto Rentz, Frank Schultmann, Bernd Engels, 2004 .

DIESEL‐MP2: A new program to perform large‐scale multireference‐MP2 computations

Bernd Engels, Patrick Musch, B. Engels, 2006, J. Comput. Chem..

Collection & Recycling of Spent Batteries - Results of a Research Project on behalf of the German Federal Environmental Agency

Otto Rentz, Frank Schultmann, Bernd Engels, 2001 .

Computational assessment of the electronic structures of cyclohexa-1,2,4-triene, 1-oxacyclohexa-2,3,5-triene (3delta(2)-pyran), their benzo derivatives, and cyclohexa-1,2-diene. An experimental approach to 3delta(2)-pyran.

Bernd Engels, B. Engels, A. Münster, 2002, Journal of the American Chemical Society.

Reverse supply chain management for spent batteries

Otto Rentz, Frank Schultmann, Bernd Engels, 2002 .

Understanding ground- and excited-state properties of perylene tetracarboxylic acid bisimide crystals by means of quantum chemical computations.

Bernd Engels, Martin Kaupp, Manuel Renz, 2009, Journal of the American Chemical Society.

Singlet Exciton Diffusion in Organic Crystals Based on Marcus Transfer Rates.

Bernd Engels, Carsten Deibel, Vera Stehr, 2014, Journal of chemical theory and computation.

Accurate Intermolecular Potentials with Physically Grounded Electrostatics.

Bernd Engels, Maxim Tafipolsky, M. Tafipolsky, 2011, Journal of chemical theory and computation.

Force field-based conformational searches: efficiency and performance for peptide receptor complexes

Christoph Grebner, Bernd Engels, Sebastian Schlücker, 2013 .

Ab initio study of the energy difference between the cyclic and linear forms of the C6 molecule

Bernd Engels, B. Engels, Hans Ulrich Suter, 1994 .

A detailed study of the configuration selected multireference configuration interaction method combined with perturbation theory to correct the wave function

Bernd Engels, B. Engels, 1994 .

Geometry and cooperativity effects in adenosine-carboxylic acid complexes.

Sebastian Schlund, Bernd Engels, Klaus Weisz, 2005, Journal of the American Chemical Society.

Atomistic insights into the inhibition of cysteine proteases: first QM/MM calculations clarifying the regiospecificity and the inhibition potency of epoxide- and aziridine-based inhibitors.

Walter Thiel, Bernd Engels, Tanja Schirmeister, 2008, The journal of physical chemistry. B.

Tabu search based strategies for conformational search.

Bernd Engels, Svetlana Stepanenko, 2009, The journal of physical chemistry. A.

Structure–property relationships for 1,7-diphenoxy-perylene bisimides in solution and in the solid state

Bernd Engels, Volker Settels, Frank Würthner, 2014 .

Theoretical study of FC2H4

Bernd Engels, Sigrid D. Peyerimhoff, B. Engels, 1989 .

Structure-property relationship of perylene bisimide macrocycles probed by atomic force microscopy and single-molecule fluorescence spectroscopy.

Daniel Bellinger, Bernd Engels, Dongho Kim, 2013, ACS nano.

Regioselectivity of Biradical Cyclizations of Enyne-Allenes: Influence of Substituents on the Switch from the Myers–Saito to the Novel C2–C6 Cyclization

Michael Hanrath, Bernd Engels, Christian Lennartz, 1998 .

Novel Dengue Virus NS2B/NS3 Protease Inhibitors

Ralf Bartenschlager, Hongmei Wu, Thomas Weidner, 2014, Antimicrobial Agents and Chemotherapy.

The electronic structure of pyracene: a spectroscopic and computational study.

Ingo Fischer, Bernd Engels, Thiemo Gerbich, 2013, Physical chemistry chemical physics : PCCP.

Theoretical studies about the influence of different ring substituents on the nucleophilic ring opening of three-membered heterocycles and possible implications for the mechanisms of cysteine protease inhibitors.

Bernd Engels, Tanja Schirmeister, B. Engels, 2005, The Journal of organic chemistry.

Cation-π interactions: accurate intermolecular potential from symmetry-adapted perturbation theory.

Bernd Engels, Maxim Tafipolsky, M. Tafipolsky, 2013, The journal of physical chemistry. B.

The Importance of the Ene Reaction for the C2—C6 Cyclization of Enyne—Allenes (I) and (II).

Bernd Engels, Patrick W. Musch, 2001 .

Assessment of quantum chemical methods and basis sets for excitation energy transfer

Bernd Engels, Reinhold F. Fink, B. Engels, 2008 .

Theoretical study of electron spin resonance parameters: H2CN and H2CO+

Bernd Engels, B. Engels, Hans Ulrich Suter, 1994 .

Reaction of singlet and triplet methylene with ethene. A multireference configuration interaction study

Bernd Engels, Sigrid D. Peyerimhoff, Willi Reuter, 1992 .

Study of influences of various excitation classes onab initio calculated isotropic hyperfine coupling constants

Bernd Engels, B. Engels, 1993 .

An MRD-CI study of low-lying electronic states in CaF

Bernd Engels, Sigrid D. Peyerimhoff, B. Engels, 1991 .

Solvent Controlled Energy Transfer Processes in Triarylamine-Triazole Based Dendrimers

Christoph Lambert, Bernd Engels, B. Engels, 2013 .

Quantum Chemical-Based Protocol for the Rational Design of Covalent Inhibitors.

Stefan Tenzer, Bernd Engels, Ute Distler, 2016, Journal of the American Chemical Society.

Two Novel Thermal Biradical Cyclizations in Theory and Experiment: New Synthetic Routes to 6H-Indolo[2,3-b]quinolines and 2-Aminoquinolines from Enyne-Carbodiimides.

Michael Hanrath, Bernd Engels, Christian Lennartz, 1998, Angewandte Chemie.

Two Novel Thermal Biradical Cyclizations of Enyne-Ketenimines: Theory, Experiment, and Synthetic Potential.

Michael Hanrath, Bernd Engels, Christian Lennartz, 1998, Angewandte Chemie.

Temporary anions - calculation of energy and lifetime by absorbing potentials: the resonance

Lorenz S. Cederbaum, Uwe V. Riss, Bernd Engels, 1998 .

How important is molecular rigidity for the complex stability of artificial host-guest systems? A theoretical study on self-assembly of gas-phase arginine.

Sebastian Schlund, Bernd Engels, Carsten Schmuck, 2007, Chemistry.

Protocol for rational design of covalently interacting inhibitors.

Christoph A Sotriffer, Bernd Engels, Tanja Schirmeister, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

Exciton trapping in pi-conjugated materials: a quantum-chemistry-based protocol applied to perylene bisimide dye aggregates.

Bernd Engels, Martin Kaupp, Manuel Renz, 2008, Journal of the American Chemical Society.

Difficulties in the calculation of electron spin resonance parameters using density functional methods

Bernd Engels, M. Ernzerhof, B. Engels, 1994 .

Model Calculations about the Influence of Protic Environments on the Alkylation Step of Epoxide, Aziridine, and Thiirane Based Cysteine Protease Inhibitors

Bernd Engels, B. Engels, Holger Helten, 2004 .

"Knock-out" analogues as a tool to quantify supramolecular processes: a theoretical study of molecular interactions in guanidiniocarbonyl pyrrole carboxylate dimers.

Sebastian Schlund, Bernd Engels, Carsten Schmuck, 2005, Journal of the American Chemical Society.

Vinyl sulfone building blocks in covalently reversible reactions with thiols

Alexandre N. Sobolev, Bernd Engels, Tanja Schirmeister, 2015 .

New algorithms for an individually selecting MR-CI program

Michael Hanrath, Bernd Engels, B. Engels, 1997 .

The Importance of the Active Site Histidine for the Activity of Epoxide‐ or Aziridine‐Based Inhibitors of Cysteine Proteases

Walter Thiel, Bernd Engels, Tanja Schirmeister, 2007, ChemMedChem.

A combined computational and experimental study of the hydrogen-bonded dimers of xanthine and hypoxanthine.

Bernd Engels, Christian Sturm, Klaus Weisz, 2005, The journal of physical chemistry. A.