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Quantum chemical calculations of 31 P NMR chemical shifts: scopes and  limitations - Physical Chemistry Chemical Physics (RSC Publishing)  DOI:10.1039/C5CP00240K
Quantum chemical calculations of 31 P NMR chemical shifts: scopes and limitations - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/C5CP00240K

Basis set superposition error (BSSE) — Tutorials 2022.1 documentation
Basis set superposition error (BSSE) — 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
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
An automated framework for NMR chemical shift calculations of small organic molecules | Journal of Cheminformatics | Full Text

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
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

Simple computational chemistry: DFT advices
Simple computational chemistry: DFT advices

Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the  Basis Set Convergence on the GMTKN55 Database | 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
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets | Journal of Chemical Theory and Computation

NMR spectra — ORCA tutorials 5.0 documentation
NMR spectra — ORCA tutorials 5.0 documentation

NMR shifts with relativistic DFT — Tutorials 2022.1 documentation
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
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
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

A New Basis Set for the Calculation of 13C NMR Chemical Shifts within a  Non-empirical Correlated Framework | The Journal of Physical Chemistry A
A New Basis Set for the Calculation of 13C NMR Chemical Shifts within a Non-empirical Correlated Framework | The Journal of Physical Chemistry A

High Level Electronic Structure Calculation of Molecular Solid-State NMR  Shielding Constants | Journal of Chemical Theory and Computation
High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants | 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
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 and Accurate Prediction of Nuclear Magnetic Resonance Shielding  Tensors with Double-Hybrid Density Functional Theory | 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

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

Quantum chemical calculations of 31 P NMR chemical shifts: scopes and  limitations - Physical Chemistry Chemical Physics (RSC Publishing)  DOI:10.1039/C5CP00240K
Quantum chemical calculations of 31 P NMR chemical shifts: scopes and limitations - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/C5CP00240K

Molecules | Free Full-Text | DFT Calculations of 31P NMR Chemical Shifts in  Palladium Complexes
Molecules | Free Full-Text | DFT Calculations of 31P NMR Chemical Shifts in Palladium Complexes

DFT calculations of 1H- and 13C-NMR chemical shifts of  3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine in solution |  Scientific Reports
DFT calculations of 1H- and 13C-NMR chemical shifts of 3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine in solution | Scientific Reports

Calculating Nuclear Magnetic Resonance Chemical Shifts from Density  Functional Theory: A Primer
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
Do Double-Hybrid Exchange–Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR | 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
Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals: The Journal of Chemical Physics: Vol 153, No 5

Vibrational corrections to the NMR shieldings of the hydrogen (first... |  Download Scientific Diagram
Vibrational corrections to the NMR shieldings of the hydrogen (first... | Download Scientific Diagram

Systematic Evaluation of Modern Density Functional Methods for the  Computation of NMR Shifts of 3d Transition-Metal Nuclei | Journal of  Chemical Theory and Computation
Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal Nuclei | Journal of Chemical Theory and Computation