B4C4 Nanocluster Ring for Toxic Heavy Metal Ion Adsorption from Wastewater: A DFT Study
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2025-05-19
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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
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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
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Cascade [1,3]-Sigmatropic Rearrangements of Ketene O , O -Acetals: Kinetic and DFT Level Mechanistic Studies
The regioisomeric α-cyano ketene-O,O-dialkyl acetals 2a−e and 4a−e, sequential intermediates in the diazomethane induced conversion of indole α-cyano-γ-lactones 1a−e to 2-indolyl cyanomalonates 5a−e,
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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
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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
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