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Rebecca Sure

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2020 – today

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2021
[j4]
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Rebecca Sure, Moad el Mahdali, Alex Plajer, Peter Deglmann:
Towards a converged strategy for including microsolvation in reaction mechanism calculations. J. Comput. Aided Mol. Des. 35(4): 473-492 (2021)

2010 – 2019

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2016
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Lukas N. Wirz, Ralf Tonner, Andreas Hermann, Rebecca Sure, Peter Schwerdtfeger:
From small fullerenes to the graphene limit: A harmonic force-field method for fullerenes and a comparison to density functional calculations for Goldberg-Coxeter fullerenes up to C₉₈₀. J. Comput. Chem. 37(1): 10-17 (2016)
2015
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Rebecca Sure, Ralf Tonner, Peter Schwerdtfeger:
A systematic study of rare gas atoms encapsulated in small fullerenes using dispersion corrected density functional theory. J. Comput. Chem. 36(2): 88-96 (2015)
2013
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Rebecca Sure, Stefan Grimme:
Corrected small basis set Hartree-Fock method for large systems. J. Comput. Chem. 34(19): 1672-1685 (2013)

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