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Journal of Chemical Theory and Computation|November 18, 2015
Comprehensive Benchmark of Association (Free) Energies of Realistic Host-Guest ComplexesRebecca Sure, Stefan GrimmeChemical Communications (Cambridge, England)|July 16, 2016
Halogen bonded supramolecular capsules: a challenging test case for quantum chemical methodsRebecca Sure, Stefan GrimmeJournal of Computational Chemistry|May 15, 2013
Corrected small basis set Hartree-Fock method for large systemsRebecca Sure, Stefan GrimmeThe Journal of Physical Chemistry. B|March 5, 2014
Blind prediction of binding affinities for charged supramolecular host-guest systems: achievements and shortcomings of DFT-D3Rebecca Sure, Jens Antony, Stefan GrimmeChemical Communications (Cambridge, England)|November 22, 2014
Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamicsJens Antony, Rebecca Sure, Stefan GrimmeChemistryopen|June 17, 2016
Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error SourcesRebecca Sure, Jan Gerit Brandenburg, Stefan GrimmePhysical Chemistry Chemical Physics : PCCP|May 25, 2017
Comprehensive theoretical study of all 1812 C<sub>60</sub> isomersRebecca Sure, Andreas Hansen, Peter Schwerdtfeger, et al.Beilstein Journal of Organic Chemistry|September 25, 2013
Computational study of the rate constants and free energies of intramolecular radical addition to substituted anilinesAndreas Gansäuer, Meriam Seddiqzai, Tobias Dahmen, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|March 22, 2017
Quantum Chemical Dissection of the Shortest P=O⋅⋅⋅I Halogen Bond: The Decisive Role of Crystal Packing EffectsTobias A Schaub, Rebecca Sure, Frank Hampel, et al.The Journal of Organic Chemistry|June 28, 2014
Synthesis, chiral resolution, and absolute configuration of dissymmetric 4,15-difunctionalized [2.2]paracyclophanesGeorg Meyer-Eppler, Rebecca Sure, Andreas Schneider, et al.Pageof 53