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Correction to: Multiresolution non-covalent interaction analysis for ligand–protein promolecular electron density distributions L. Leherte Correction 12 June 2021 Article: 88
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Exploring energy landscapes at the DFTB quantum level using the threshold algorithm: the case of the anionic metal cluster Au\(_{20}^{-}\) Mathias RapacioliJ. Christian SchönNathalie Tarrat Regular Article 10 June 2021 Article: 85
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A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitronic ester with methyl acrylate Haydar A. Mohammad-Salim Regular Article 09 June 2021 Article: 83
G0W0 based on time-dependent auxiliary density perturbation theory J. Villalobos-CastroB. A. Zúñiga-GutiérrezR. Flores-Moreno Regular Article 09 June 2021 Article: 82
A comprehensive investigation of structural features, electron delocalization, optoelectronic and anti-corrosion characteristics in furan oligomers by DFT/TDDFT method D. GajalakshmiV. TamilmaniM. Jaccob Regular Article 08 June 2021 Article: 81
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CO2 electrochemical reduction to methane on transition metal porphyrin nitrogen-doped carbon material M@d-NC: theoretical insight Sibei Guo Regular Article 04 June 2021 Article: 78
Femtosecond responses of hydrated DNA irradiated by ionizing rays focus on the sugar-phosphate part Aurélien de la Lande Regular Article 03 June 2021 Article: 77