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
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets | 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
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** - Bursch - 2022 - Angewandte Chemie - Wiley Online Library
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets | Journal of Chemical Theory and Computation
Mean absolute percentage deviation (MAPD) from experimental A i... | Download Scientific Diagram
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
NMR shifts with relativistic DFT — Tutorials 2022.1 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
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
Correlation between calculated harmonic and anharmonic ν(C= O)... | Download Scientific Diagram
Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the Basis Set Convergence on the GMTKN55 Database | 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
NMR spectra — ORCA tutorials 5.0 documentation
Do Double-Hybrid Exchange–Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR | Journal of Chemical Theory and Computation
High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants | Journal of Chemical Theory and Computation
Molecules | Free Full-Text | DFT Calculations of 31P NMR Chemical Shifts in Palladium Complexes
NMR shifts with relativistic DFT — Tutorials 2022.1 documentation
