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Journal of Chemical Theory and Computation|December 5, 2015
Relativistic Effects on the Topology of the Electron DensityGeorg Eickerling, Remigius Mastalerz, Verena Herz, et al.The Journal of Chemical Physics|June 15, 2015
Density matrix renormalization group with efficient dynamical electron correlation through range separationErik Donovan Hedegård, Stefan Knecht, Jesper Skau Kielberg, et al.Angewandte Chemie (International Ed. in English)|December 24, 2015
Nitrous Oxide as a Hydrogen Acceptor for the Dehydrogenative Coupling of AlcoholsThomas L Gianetti, Samuel P Annen, Gustavo Santiso-Quinones, et al.The Journal of Physical Chemistry. B|May 11, 2007
The first photoexcitation step of ruthenium-based models for artificial photosynthesis highlighted by resonance Raman spectroscopyCarmen Herrmann, Johannes Neugebauer, Martin Presselt, et al.The Journal of Physical Chemistry. A|March 21, 2019
Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual RealitySilvia Amabilino, Lars A Bratholm, Simon J Bennie, et al.Inorganic Chemistry|December 5, 2006
Trinuclear copper(II) complexes derived from Schiff-base ligands based on a 6-amino-6-deoxyglucopyranoside: structural and magnetic characterizationArne Roth, Jana Becher, Carmen Herrmann, et al.Digital Discovery|June 14, 2023
Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planningAlessandra Toniato, Jan P Unsleber, Alain C Vaucher, et al.Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|August 21, 2008
Coordination and binding geometry of methyl-coenzyme M in the red1m state of methyl-coenzyme M reductaseDariush Hinderberger, Sieglinde Ebner, Stefan Mayr, et al.Accounts of Chemical Research|December 17, 2021
Expansive Quantum Mechanical Exploration of Chemical Reaction PathsAlberto Baiardi, Stephanie A Grimmel, Miguel Steiner, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|October 2, 2007
The electronic structure of the tris(ethylene) complexes [M(C2H4)3] (M=Ni, Pd, and Pt): a combined experimental and theoretical studyNicole Hebben, Hans-Jörg Himmel, Georg Eickerling, et al.Pageof 26