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Mendeley Data2024-06-25 更新70

Gaussian Job Archive for C22H30MoN4S4

计算化学

分子建模

Archive of work produced using the resources of the Imperial College High Performance Computing Service.

DataCite Commons2020-09-05 更新50

Replication Data for: A Computational Protocol for VCD spectra of Cyclic Pept...

计算化学

分子光谱学

This dataset contains output files for a conformational search (CREST 2.8), optimized geometries, frequencies and Vibrational Circular Dichroism (VCD) properties (Gaussian 16...

B2FIND30

PFOA_continuous_log_scaled_minadjmodel_boys.csv

环境健康

化学研究

PFOAcontinuous_log_scaledminadjmodelboys

DataCite Commons2021-01-15 更新50

グライム計算Dataset.pptx

计算化学

电解质研究

DFT calculation results and self-diffusion coefficients obtained from MD simulations for [diglyme-AlCl2]+ [AlCl4-] electrolytes.

DataCite Commons2025-04-22 更新40