NMR shifts with relativistic DFT — Tutorials 2022.1 documentation
Evaluation of the Factors Impacting the Accuracy of 13C NMR Chemical Shift Predictions using Density Functional Theory—The Advantage of Long-Range Corrected Functionals | 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
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets | Journal of Chemical Theory and Computation
Simple computational chemistry: DFT advices
Molecules | Free Full-Text | DFT Calculations of 31P NMR Chemical Shifts in Palladium Complexes
Quantum chemical calculations of 31 P NMR chemical shifts: scopes and limitations - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/C5CP00240K
DFT calculations of 1H- and 13C-NMR chemical shifts of 3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine in solution | Scientific Reports
NMR shifts with relativistic DFT — Tutorials 2022.1 documentation
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets | Journal of Chemical Theory and Computation
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
NMR spectra — ORCA tutorials 5.0 documentation
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
An automated framework for NMR chemical shift calculations of small organic molecules | Journal of Cheminformatics | Full Text
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** - Bursch - 2022 - Angewandte Chemie International Edition - Wiley Online Library
Molecules | Free Full-Text | DFT Calculations of 31P NMR Chemical Shifts in Palladium Complexes
Basis set superposition error (BSSE) — Tutorials 2022.1 documentation
Quantum chemical calculations of 31 P NMR chemical shifts: scopes and limitations - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/C5CP00240K
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
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
