151 citations · 151 across the 1 of their papers we have counts for
3 papers
physics.chem-ph2019
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…
physics.chem-ph2017★ 151 cited
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…
physics.chem-ph2016
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…