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The Journal of Chemical Physics|August 24, 2020
Complete characterization of the 3p Rydberg complex of a molecular ion: MgAr+. I. Observation of the Mg(3pσ)Ar+ B+ state and determination of its structure and dynamicsDominik Wehrli, Matthieu Génévriez, Stefan Knecht, et al.Journal of Chemical Theory and Computation|November 20, 2015
Orbital Entanglement in Bond-Formation ProcessesKatharina Boguslawski, Paweł Tecmer, Gergely Barcza, et al.Journal of Chemical Theory and Computation|November 21, 2015
New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density FunctionalsThomas Weymuth, Erik P A Couzijn, Peter Chen, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|April 17, 2014
Facile synthesis and theoretical conformation analysis of a triazine-based double-decker rotor molecule with three anthracene bladesMax J Kory, Maike Bergeler, Markus Reiher, et al.Journal of Chemical Theory and Computation|March 9, 2018
Integrated Reaction Path Processing from Sampled Structure SequencesMichael A Heuer, Alain C Vaucher, Moritz P Haag, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|November 20, 2004
Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexesBarbara Kirchner, Markus Reiher, Andreas Hille, et al.Biochemistry|October 14, 2015
Kinetic consequences of introducing a proximal selenocysteine ligand into cytochrome P450camAn Vandemeulebroucke, Caroline Aldag, Martin T Stiebritz, et al.Chimia|December 4, 2023
Toward in silico Catalyst OptimizationMatthew D Wodrich, Rubén Laplaza, Nicolai Cramer, et al.Angewandte Chemie (International Ed. in English)|May 11, 2017
Cooperative Light-Activated Iodine and Photoredox Catalysis for the Amination of Csp3 -H BondsPeter Becker, Thomas Duhamel, Christopher J Stein, et al.Proceedings of the National Academy of Sciences of the United States of America|July 5, 2017
Elucidating reaction mechanisms on quantum computersMarkus Reiher, Nathan Wiebe, Krysta M Svore, et al.Pageof 26