Modern approaches for calculating electric field gradient (EFF) tensors in molecular solids rely upon plane-wave calculations employing periodic boundary conditions (PBC). In practice, models employin

NIAID Data Ecosystem50

NMR Indirect Spin–Spin Coupling Constants in a Modern Quasi-Relativistic Density Functional Framework

量子化学计算

核磁共振参数预测

A quasi-relativistic implementation of NMR indirect spin–spin coupling constants is presented. The exact two-component (X2C) Hamiltonian and its diagonal local approximation to the unitary decoupling

Figshare2021-06-21 更新30

He atom NMR, -2.919596, 60.0208

量子化学计算

核磁共振参数预测

Gaussian Calculation

DataCite Commons2020-07-15 更新60

On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework - supplementary information

相对论量子化学

核磁共振参数预测

Supplementary information to the publication "On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework" The attached 'supplementary_info_fde_ma

NIAID Data Ecosystem50

Test_MD_traj_for_MD2NMR

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