High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants | Journal of Chemical Theory and Computation
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Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** - Bursch - 2022 - Angewandte Chemie - Wiley Online Library
Vibrational corrections to the NMR shieldings of the hydrogen (first... | Download Scientific Diagram
An automated framework for NMR chemical shift calculations of small organic molecules | Journal of Cheminformatics | Full Text
A New Basis Set for the Calculation of 13C NMR Chemical Shifts within a Non-empirical Correlated Framework | The Journal of Physical Chemistry A
DFT calculations of 1H- and 13C-NMR chemical shifts of 3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine in solution | Scientific Reports
Quantum chemical calculations of 31 P NMR chemical shifts: scopes and limitations - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/C5CP00240K
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An automated framework for NMR chemical shift calculations of small organic molecules | Journal of Cheminformatics | Full Text
NMR shifts with relativistic DFT — Tutorials 2022.1 documentation
Molecules | Free Full-Text | DFT Calculations of 31P NMR Chemical Shifts in Palladium Complexes
Basis set superposition error (BSSE) — 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
Simple computational chemistry: DFT advices
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
Magnetochemistry | Free Full-Text | DFT Protocol for EPR Prediction of Paramagnetic Cu(II) Complexes and Application to Protein Binding Sites
An automated framework for NMR chemical shift calculations of small organic molecules | Journal of Cheminformatics | Full Text
Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal Nuclei | 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
Frontiers | Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets | 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
