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

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

Calculating Nuclear Magnetic Resonance Chemical Shifts from Density Functional Theory: A Primer
Calculating Nuclear Magnetic Resonance Chemical Shifts from Density Functional Theory: A Primer

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

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

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

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

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

Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** - Bursch - 2022 - Angewandte Chemie - Wiley Online Library
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** - Bursch - 2022 - Angewandte Chemie - Wiley Online Library

NMR shifts with relativistic DFT — Tutorials 2022.1 documentation
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
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

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

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

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

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

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

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

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

Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** - Bursch - 2022 - Angewandte Chemie - Wiley Online Library
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** - Bursch - 2022 - Angewandte Chemie - Wiley Online Library

Mean absolute percentage deviation (MAPD) from experimental A i... | Download Scientific Diagram
Mean absolute percentage deviation (MAPD) from experimental A i... | Download Scientific Diagram

PDF) Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double Hybrid DFT and MP2
PDF) Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double Hybrid DFT and MP2

Basis set superposition error (BSSE) — Tutorials 2022.1 documentation
Basis set superposition error (BSSE) — Tutorials 2022.1 documentation

Experimental and DFT evaluation of the 1H and 13C NMR chemical shifts for calix[4]arenes - ScienceDirect
Experimental and DFT evaluation of the 1H and 13C NMR chemical shifts for calix[4]arenes - ScienceDirect

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