In this work, we used different computational tools to model pure and Al-doped MFI zeolite. The outcome of this study is clear evidences of the acidic character of the surface and internal cavities bu

DataCite Commons2024-12-05 更新60

Data publication: Thermal Excitation Signals in the Inhomogeneous Warm Dense ...

温密物质电子结构

DFT模拟

The KS-DFT simulation results for electron energy loss function (EELF)

B2FIND40

Data publication: Towards a Quantum Fluid Theory of Correlated Many-Fermion Systems from First Principles

量子流体理论

DFT模拟

KS-DFT simulations results for wave functions and total densities used to compute Bohm potential

DataCite Commons2021-12-20 更新60

Complete dataset for the publication: The accuracy challenge of DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis

沸石表征

DFT模拟

Complete dataset (archive) of computational results (optimized structures, energetics, predicted spectroscopic data) for the publication A. A. Kolganov, A. A. Gabrienko, I. Yu. Chernyshov, A. G. Stepa

NIAID Data Ecosystem60

Data for: Generalised stacking fault energy of Ni-Al and Co-Al-W superalloys: Density-functional theory calculations

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