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Journal of Chemical Theory and Computation|November 21, 2015
Benchmark Study for the Cysteine-Histidine Proton Transfer Reaction in a Protein Environment: Gas Phase, COSMO, QM/MM ApproachesAlexander Paasche, Tanja Schirmeister, Bernd EngelsThe Journal of Chemical Physics|July 30, 2004
An ab initio study of the hyperfine structure in the X2 Pi electronic state of CCCHMiljenko Perić, Milena Mladenović, Bernd EngelsThe Journal of Physical Chemistry. A|July 13, 2006
On the homolytic cleavage of the N,O bond in N-(methoxy)pyridine-2(1H)-thione and N-(methoxy)thiazole-2(3H)-thione in thermally and photochemically induced reactions: a theoretical studyMario Arnone, Jens Hartung, Bernd EngelsChemistry (Weinheim an Der Bergstrasse, Germany)|May 23, 2007
How important is molecular rigidity for the complex stability of artificial host-guest systems? A theoretical study on self-assembly of gas-phase arginineSebastian Schlund, Carsten Schmuck, Bernd EngelsThe Journal of Chemical Physics|December 21, 2004
An ab initio calculation of the anisotropic hyperfine coupling constants in the low-lying vibronic levels of the X 2Pi electronic state of CCCHMilena Mladenović, Miljenko Perić, Bernd EngelsJournal of the American Chemical Society|August 4, 2005
"Knock-out" analogues as a tool to quantify supramolecular processes: a theoretical study of molecular interactions in guanidiniocarbonyl pyrrole carboxylate dimersSebastian Schlund, Carsten Schmuck, Bernd EngelsJournal of the American Chemical Society|May 16, 2002
Electron delocalization in acyclic and N-heterocyclic carbenes and their complexes: a combined experimental and theoretical charge-density studyMaxim Tafipolsky, Wolfgang Scherer, Karl Ofele, et al.Journal of Computational Chemistry|May 8, 2013
PathOpt--a global transition state search approach: outline of algorithmChristoph Grebner, Lukas P Pason, Bernd EngelsChemmedchem|April 20, 2010
Mechanistic study of the reaction of thiol-containing enzymes with alpha,beta-unsaturated carbonyl substrates by computation and chemoassaysAlexander Paasche, Markus Schiller, Tanja Schirmeister, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|September 12, 2009
1-Phenyl-1,2-cyclohexadiene: astoundingly high enantioselectivities on generation in a Doering-Moore-Skattebøl reaction and interception by activated olefinsManfred Christl, Hartmut Fischer, Mario Arnone, et al.Pageof 19