768 citations · 8.4k across the 115 of their papers we have counts for
10 papers · 1 filter
Mode-Tracking Based Stationary-Point Optimization
Maike Bergeler, Carmen Herrmann, Markus Reiher
In this work, we present a transition-state optimization protocol based on the Mode-Tracking algorithm [J. Chem. Phys. 118 (2003) 1634]. By calculating only the eigenvector of inte…
Self-Consistent Embedding of Density-Matrix Renormalization Group Wavefunctions in a Density Functional Environment
Thomas Dresselhaus, Johannes Neugebauer, Stefan Knecht +3
We present the first implementation of a density matrix renormalization group algorithm embedded in an environment described by density functional theory. The frozen density embedd…
Electric Transition Dipole Moment in pre-Born-Oppenheimer Molecular Structure Theory
Benjamin Simmen, Edit Matyus, Markus Reiher
This paper presents the calculation of the electric transition dipole moment in a pre-Born-Oppenheimer framework. Electrons and nuclei are treated equally in terms of the parametri…
Hydrogen-Activation Mechanism of [Fe] Hydrogenase Revealed by Multi-Scale Modeling
Arndt Robert Finkelmann, Hans Martin Senn, Markus Reiher
When investigating the mode of hydrogen activation by [Fe] hydrogenases, not only the chemical reactivity at the active site is of importance but also the large-scale conformationa…
Interactive Chemical Reactivity Exploration
Moritz P. Haag, Alain C. Vaucher, Mael Bosson +2
Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box…
New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals
Thomas Weymuth, Erik P. A. Couzijn, Peter Chen +1
We present the WCCR10 data set of ten ligand dissociation energies of large cationic transition metal complexes for the assessment of approximate exchange--correlation functionals.…