768 citations · 8.4k across the 115 of their papers we have counts for
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Complete Active Space Iterative Coupled Cluster Theory
Robin Feldmann, Max Mörchen, Jakub Lang +2
In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (C…
Navigating chemical reaction space with a steering wheel
Miguel Steiner, Markus Reiher
Autonomous reaction network exploration algorithms offer a systematic approach to explore mechanisms of complex chemical processes. However, the resulting reaction networks are so…
Flexible DMRG-based framework for anharmonic vibrational calculations
Nina Glaser, Alberto Baiardi, Markus Reiher
We present a novel formulation of the vibrational density matrix renormalization group (vDMRG) algorithm tailored to strongly anharmonic molecules described by general high-dimensi…
Automated Preparation of Nanoscopic Structures: Graph-Based Sequence Analysis, Mismatch Detection, and pH-Consistent Protonation with Uncertainty Estimates
Katja-Sophia Csizi, Markus Reiher
Structure and function in nanoscale atomistic assemblies are tightly coupled, and every atom with its specific position and even every electron will have a decisive effect on the e…
Symmetry-Projected Nuclear-Electronic Hartree-Fock: Eliminating Rotational Energy Contamination
Robin Feldmann, Alberto Baiardi, Markus Reiher
We present a symmetry projection technique for enforcing rotational and parity symmetries in nuclear-electronic Hartree-Fock wave functions, which treat electrons and nuclei on equ…
Concentration-Flux-Steered Mechanism Exploration with an Organocatalysis Application
Moritz Bensberg, Markus Reiher
Investigating a reactive chemical system with automated reaction network exploration algorithms provides a more detailed picture of its chemical mechanism than what would be access…