151 citations · 151 across the 2 of their papers we have counts for
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Systematic Microsolvation Approach with a Cluster-Continuum Scheme and Conformational Sampling
Gregor N. Simm, Paul L. Türtscher, Markus Reiher
Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ran…
Exploration of Reaction Pathways and Chemical Transformation Networks
Gregor N. Simm, Alain C. Vaucher, Markus Reiher
For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that…
Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes
Gregor N. Simm, Markus Reiher
For a theoretical understanding of the reactivity of complex chemical systems, relative energies of stationary points on potential energy hypersurfaces need to be calculated to hig…
Context-Driven Exploration of Complex Chemical Reaction Networks
Gregor N. Simm, Markus Reiher
The construction of a reaction network containing all relevant intermediates and elementary reactions is necessary for the accurate description of chemical processes. In the case o…
Systematic Error Estimation for Chemical Reaction Energies
Gregor N. Simm, Markus Reiher
For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its pop…