PDF) Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double Hybrid DFT and MP2
A New Basis Set for the Calculation of 13C NMR Chemical Shifts within a Non-empirical Correlated Framework | The Journal of Physical Chemistry A
NMR shifts with relativistic DFT — Tutorials 2022.1 documentation
Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2 | Journal of Chemical Theory and Computation
Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals: The Journal of Chemical Physics: Vol 153, No 5
Quantum chemical calculations of 31 P NMR chemical shifts: scopes and limitations - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/C5CP00240K
Calculating Nuclear Magnetic Resonance Chemical Shifts from Density Functional Theory: A Primer
Magnetochemistry | Free Full-Text | DFT Protocol for EPR Prediction of Paramagnetic Cu(II) Complexes and Application to Protein Binding Sites
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets | Journal of Chemical Theory and Computation
Performance of the DLPNO-CCSD and recent DFT methods in the calculation of isotropic and dipolar contributions to 14N hyperfine coupling constants of nitroxide radicals | SpringerLink
Molecules | Free Full-Text | DFT Calculations of 31P NMR Chemical Shifts in Palladium Complexes
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets | Journal of Chemical Theory and Computation
DFT calculations of 1H- and 13C-NMR chemical shifts of 3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine in solution | Scientific Reports
Correlation between calculated harmonic and anharmonic ν(C= O)... | Download Scientific Diagram
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets | Journal of Chemical Theory and Computation
Efficient and Accurate Prediction of Nuclear Magnetic Resonance Shielding Tensors with Double-Hybrid Density Functional Theory | Journal of Chemical Theory and Computation
Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the Basis Set Convergence on the GMTKN55 Database | Journal of Chemical Theory and Computation
An automated framework for NMR chemical shift calculations of small organic molecules | Journal of Cheminformatics | Full Text
An automated framework for NMR chemical shift calculations of small organic molecules | Journal of Cheminformatics | Full Text
Frontiers | Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals
Quantum chemical calculations of 31 P NMR chemical shifts: scopes and limitations - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/C5CP00240K
Vibrational corrections to the NMR shieldings of the hydrogen (first... | Download Scientific Diagram
