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Range-Separated Hybrid Functionals with Variational Fitted Exact Exchange.
J Chem Theory Comput. 2018 Nov 13;14(11):5608-5616. doi: 10.1021/acs.jctc.8b00436. Epub 2018 Oct 26.
J Chem Theory Comput. 2018.
PMID: 30351010
Variational fitting of the Fock exchange potential with modified Cholesky decomposition.
Pedroza-Montero JN, Delesma FA, Morales JL, Calaminici P, Köster AM.
Pedroza-Montero JN, et al. Among authors: delesma fa.
J Chem Phys. 2020 Oct 7;153(13):134112. doi: 10.1063/5.0020084.
J Chem Phys. 2020.
PMID: 33032430
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Self-Consistent Auxiliary Density Perturbation Theory.
Delesma FA, Delgado-Venegas RI, Salahub DR, Del Campo JM, Pedroza-Montero JN, Calaminici P, Köster AM.
Delesma FA, et al.
J Chem Theory Comput. 2021 Nov 9;17(11):6934-6946. doi: 10.1021/acs.jctc.1c00713. Epub 2021 Oct 28.
J Chem Theory Comput. 2021.
PMID: 34709812
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Accuracy of auxiliary density functional theory hybrid calculations for activation and reaction enthalpies of pericyclic reactions.
Gómez-Pérez JR, Delesma FA, Calaminici P, Köster AM.
Gómez-Pérez JR, et al. Among authors: delesma fa.
J Mol Model. 2018 Aug 4;24(9):223. doi: 10.1007/s00894-018-3759-8.
J Mol Model. 2018.
PMID: 30078124
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A Chemical View on X-ray Photoelectron Spectroscopy: the ESCA Molecule and Surface-to-Bulk XPS Shifts.
Delesma FA, Van den Bossche M, Grönbeck H, Calaminici P, Köster AM, Pettersson LGM.
Delesma FA, et al.
Chemphyschem. 2018 Jan 19;19(2):169-174. doi: 10.1002/cphc.201701135. Epub 2017 Dec 21.
Chemphyschem. 2018.
PMID: 29206333
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Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework.
Delesma FA, Leucke M, Golze D, Rinke P.
Delesma FA, et al.
J Chem Phys. 2024 Jan 14;160(2):024118. doi: 10.1063/5.0184406.
J Chem Phys. 2024.
PMID: 38205851
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