mpicun/PhD_Tesis: Archivos I/O para los Anexos de mi Tesis (DFT)
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I/O files for DFT calculations reported in my thesis
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创建时间：
2025-03-21
相关数据集
mp_is_metal
Matbench v0.1 test dataset for predicting DFT metallicity from structure. Adapted from Materials Project database. Removed entries having a formation energy (or energy above the convex hull) more
DataCite Commons2025-06-01 更新800
Synthesis and Characterization of Three-Coordinate Ni(III)-Imide Complexes
A new family of low-coordinate nickel imides supported by 1,2-bis(di-tert-butylphosphino)ethane was synthesized. Oxidation of nickel(II) complexes led to the formation of both aryl- and alkyl-substitu
NIAID Data Ecosystem80
O 2 Activation and Catalytic Alcohol Oxidation by Re Complexes with Redox-Active Ligands: A DFT Study of Mechanism
As a contribution to understanding catalysis by transition metal complexes with redox-active ligands (here: catecholate – cat), we report a computational study on the mechanism of a catalytic cycle wh
NIAID Data Ecosystem30
mp_e_form
Matbench v0.1 test dataset for predicting DFT formation energy from structure. Adapted from Materials Project database. Removed entries having formation energy more than 3.0eV and those containin
DataCite Commons2020-08-26 更新130
Geometries used to study the UV-visible properties of substituted bisTzIn
These are the cartesian geometries of the molecules used in a collaborative work between ICMUB (Dijon, Université Bourgogne Europe) and ISCR (Rennes, Université de Rennes and CNRS).DFT was used to gui
Figshare2025-09-24 更新70
