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Ab initio calculation of the excited states of nitropyrenes Qian ChenFarhan SiddiqueAdelia J. A. Aquino Regular Article 26 June 2021 Article: 97
Perturbation approach to constrained electron transfer in density functional theory Javier Carmona-EspíndolaJosé L. Gázquez Regular Article 25 June 2021 Article: 96
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Intermediate complexes and activation energy for the Cl(2P) + SiH4 hydrogen abstraction reaction: a difficult case J. Espinosa-GarciaJ. C. Garcia-Bernaldez Regular Article 19 June 2021 Article: 93
Theoretical insight on the structural and electronic properties of (PdH)N (N = 10–35) clusters Qi LuoXiangyu GuoShiping Huang Regular Article 16 June 2021 Article: 92
Optical properties of \(\hbox {Ag}_{29}\)(BDT)\(_{12}\)(TPP)\(_4\) in the VIS and UV and influence of ligand modeling based on real-time electron dynamics Rajarshi Sinha-RoyXóchitl López-LozanoHans-Christian Weissker Regular Article 15 June 2021 Article: 91
Quantum chemical investigation of the ground- and excited-state acidities of a dihydroxyfuranoflavylium cation Jing CuiFarhan SiddiqueAdelia J. A. Aquino Regular Article 14 June 2021 Article: 90
Radical cation transfer in a guanine pair: an insight to the G-quadruplex structure role using constrained DFT/MM Ranjitha RavindranathPadmabati MondalNatacha Gillet Regular Article 12 June 2021 Article: 89
Correction to: Multiresolution non-covalent interaction analysis for ligand–protein promolecular electron density distributions L. Leherte Correction 12 June 2021 Article: 88
Effect of temperature on the structure of Pd8 and Pd7Au1 clusters: an Ab initio molecular dynamics approach Analila Luna-ValenzuelaJosé Luis CabellosAlvaro Posada-Amarillas Regular Article 10 June 2021 Article: 86
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
Molecular dynamics simulations of sodium nanoparticle deposition on magnesium oxide Yannick FortounaPablo de VeraAndrey V. Solov’yov Regular Article 10 June 2021 Article: 84
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
Which triel bond is stronger? TrHX⋯H2Y versus TrH2X⋯H2Y (Tr = Ga, In; X = F, Cl, Br, I; Y = O, S) Xiaoting WangYuchun LiHongyan Wang Regular Article 08 June 2021 Article: 80
Growth of rare gases on coronene Esther García-ArroyoMarta I. HernándezJosé Bretón Regular Article 07 June 2021 Article: 79
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
