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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 GrimmeJournal of Computational Chemistry|December 16, 2014
A systematic study of rare gas atoms encapsulated in small fullerenes using dispersion corrected density functional theoryRebecca Sure, Ralf Tonner, Peter SchwerdtfegerChemical 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.Journal of Computer-Aided Molecular Design|January 9, 2021
Towards a converged strategy for including microsolvation in reaction mechanism calculationsRebecca Sure, Moad El Mahdali, Alex Plajer, 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.Pageof 3