Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal Nuclei | 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
An automated framework for NMR chemical shift calculations of small organic molecules | Journal of Cheminformatics | Full Text
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets | Journal of Chemical Theory and Computation
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
PDF) Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double Hybrid DFT and MP2
Frontiers | Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals
Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals: The Journal of Chemical Physics: Vol 153, No 5
Magnetochemistry | Free Full-Text | DFT Protocol for EPR Prediction of Paramagnetic Cu(II) Complexes and Application to Protein Binding Sites
DFT calculations of 1H- and 13C-NMR chemical shifts of 3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine in solution | Scientific Reports
A New Basis Set for the Calculation of 13C NMR Chemical Shifts within a Non-empirical Correlated Framework | The Journal of Physical Chemistry A
Mean absolute percentage deviation (MAPD) from experimental A i... | Download Scientific Diagram
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** - Bursch - 2022 - Angewandte Chemie International Edition - Wiley Online Library
Efficient and Accurate Prediction of Nuclear Magnetic Resonance Shielding Tensors with Double-Hybrid Density Functional Theory | Journal of Chemical Theory and Computation
An automated framework for NMR chemical shift calculations of small organic molecules | Journal of Cheminformatics | Full Text
High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants | Journal of Chemical Theory and Computation
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
NMR spectra — ORCA tutorials 5.0 documentation
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets | Journal of Chemical Theory and Computation
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** - Bursch - 2022 - Angewandte Chemie - Wiley Online Library
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets | Journal of Chemical Theory and Computation
