官方服务：
资源简介：
xyz structure file of DFT optimised C74 molecule
应用场景：
创建时间：
2018-09-07
相关数据集
Intramolecular Inverse Electron-Demand [4 + 2] Cycloadditions of Ynamides with Pyrimidines: Scope and Density Functional Theory Insights
4-Aminopyridines are valuable scaffolds for the chemical industry in general, from life sciences to catalysis. We report herein a collection of structurally diverse polycyclic fused and spiro-4-aminop
NIAID Data Ecosystem60
Materials Data on Na3(CoO2)2 by Materials Project
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For
DataCite Commons2021-02-04 更新30
Determination of Topological Equivalence Classes of Atoms and Bonds in C 20 −C 60 Fullerenes Using a New Prolog Coding Program
A new general molecular coding Prolog program is used in theoretical studies of the properties of fullerene isomers and derivatives to identify the topological equivalence classes of atoms and bonds i
NIAID Data Ecosystem60
