Simple computational chemistry: DFT advices
An automated framework for NMR chemical shift calculations of small organic molecules | Journal of Cheminformatics | Full Text
Basis set superposition error (BSSE) — Tutorials 2022.1 documentation
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** - Bursch - 2022 - Angewandte Chemie - 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
Frontiers | Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals
Molecules | Free Full-Text | DFT Calculations of 31P NMR Chemical Shifts in Palladium Complexes
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** - Bursch - 2022 - Angewandte Chemie International Edition - Wiley Online Library
Vibrational corrections to the NMR shieldings of the hydrogen (first... | Download Scientific Diagram
Calculating Nuclear Magnetic Resonance Chemical Shifts from Density Functional Theory: A Primer
Do Double-Hybrid Exchange–Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR | Journal of Chemical Theory and Computation
Magnetochemistry | Free Full-Text | DFT Protocol for EPR Prediction of Paramagnetic Cu(II) Complexes and Application to Protein Binding Sites
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
NMR shifts with relativistic DFT — Tutorials 2022.1 documentation
High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants | Journal of Chemical Theory and Computation
Quantum chemical calculations of 31 P NMR chemical shifts: scopes and limitations - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/C5CP00240K
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
DFT calculations of 1H- and 13C-NMR chemical shifts of 3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine in solution | Scientific Reports
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
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
PDF) Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double Hybrid DFT and MP2
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
DFT calculations of 1H- and 13C-NMR chemical shifts of 3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine in solution | Scientific Reports
