官方服务：
资源简介：
Gaussian Calculation
应用场景：
创建时间：
2017-11-11
相关数据集
Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods
An automated and broadly applicable workflow for the description of solvation effects in an explicit manner is introduced. This method, termed quantum cluster growth (QCG), is based on the semiempiric
NIAID Data Ecosystem40
2k_TDDFT_E_f_compound_2.zip
2001 geometries of (10-phenylacridin-9(10H)-ylidene)malononitrile in xyz format and reference TDDFT (ωB97XD/def2-SVP) values for 30 excitation energies and oscillator strengths at each geometry. Geome
DataCite Commons2020-08-25 更新40
Gaussian Job Archive for C59H93ClGeN4Si2
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
Figshare2013-12-25 更新20
Theoretical Study of the Switching between Hückel and Möbius Topologies for Expanded Porphyrins
The expanded porphyrins have become a useful tool to synthesize new Hückel-to-Möbius topological switches. Only applying small changes in the external conditions (temperature, solvent, redox potenti
NIAID Data Ecosystem30
