相关数据集
THEORETICAL RESEARCH ON THE MULTI-CHANNEL REACTION MECHANISM AND KINETICS OF HNCS WITH OH-
We presented a theoretical study on the detailed reaction mechanism and kinetics of the HNCS molecule with the OH-. The barrierless minimum energy path and the most favorable entrance channel have bee
DataCite Commons2020-08-31 更新70
Carbo-Cages: A Computational Study
Inspired by their geometrical perfection, intrinsic beauty, and particular properties of polyhedranes, a series of carbo-cages is proposed in silico via density functional theory computations. The ins
NIAID Data Ecosystem50
Construction of [6-5-5-6-6] Pentacyclic Skeleton via a Phosphine-Catalyzed Domino Reaction and Mechanism Study
A novel phosphine-promoted domino reaction between thioaurone or aurone derivatives and MBH carbonate is described. A wide range of [6-5-5-6-6] pentacyclic compounds was prepared efficiently. Interest
NIAID Data Ecosystem40
Materials Data on Li5Mn6(BO3)6 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60
Gaussian Job Archive for C11H16O2
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
NIAID Data Ecosystem50
