PDF) Quantum-chemical calculations of NMR chemical shifts of organic molecules: XV. Relativistic calculations of 29Si NMR chemical shifts of silanes
Magnetochemistry | Free Full-Text | Quantum Chemical Approaches to the Calculation of NMR Parameters: From Fundamentals to Recent Advances
Experimental and computational analysis (DFT method) of some quinoxalinones and benzoxazinones: spectroscopic investigation (FT-IR, FT-Raman, UV-Vis, NMR) | SpringerLink
Conformations of oligoorganosilanes according to quantum chemical... | Download Table
Quantum-chemical and NMR study of nitrofuroxanoquinoline cycloaddition | SpringerLink
Real-time prediction of 1 H and 13 C chemical shifts with DFT accuracy using a 3D graph neural network - Chemical Science (RSC Publishing) DOI:10.1039/D1SC03343C
Quantum-Chemical Calculation of 29Si NMR Spectrum of Silicon Dioxide Fullerene-Like Molecules | Semantic Scholar
Conformational analysis of small molecules: NMR and quantum mechanics calculations - ScienceDirect
15N NMR Spectroscopy, X-ray and Neutron Diffraction, Quantum-Chemical Calculations, and UV/vis-Spectrophotometric Titrations as Complementary Techniques for the Analysis of Pyridine-Supported Bicyclic Guanidine Superbases | The Journal of Organic Chemistry
Frontiers | Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes
A combined solid-state NMR and quantum chemical calculation study of hydrogen bonding in two forms of α-d-glucose - ScienceDirect
Magnetochemistry | Free Full-Text | The Study of Structural Features of N- and O-Derivatives of 4,5-Dihydroxyimidazolidine-2-Thione by NMR Spectroscopy and Quantum Chemical Calculations
NMR-Based Quantum Mechanical Analysis Builds Trust and Orthogonality in Structural Analysis: The Case of a Bisdesmosidic Triglycoside as Withania somnifera Aerial Parts Marker | Journal of Natural Products
An automated framework for NMR chemical shift calculations of small organic molecules | Journal of Cheminformatics | Full Text
Program that automatically interprets NMR spectra is boon for structure elucidation | Research | Chemistry World
PDF) Can quantum-chemical NMR chemical shifts be used as criterion for force-field development | Heiko Möller - Academia.edu
A Comparative Quantum Chemical Study of a Novel Synthetic Prenylated Chalcone: High Accuracy of NMR C-13 GIAO-DFT Scaling Factor Calculations at the mPW91PW91/6-31G(d) Level of Theory - Centro de Desenvolvimento de Materiais
PDF) A comparison of the 1 H‐, 13 C‐, and 15 N‐NMR data of chlorophyll a and chlorophyll b guided by quantum chemical calculation | Stefan Berger, Marija Najdanova, and Hans-ullrich Siehl -
Advanced NMR Methods and DFT Calculations on the Regioselective Deprotonation and Functionalization of 1,1′‐Methylenebis(3‐methylimidazole‐2‐thione) - Bauer - 2016 - European Journal of Inorganic Chemistry - Wiley Online Library
Quantum chemical calculation of 19F NMR chemical shifts of trifluoromethyl diazirine photoproducts and precursors - ScienceDirect
DFT calculations of 1H- and 13C-NMR chemical shifts of 3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine in solution | Scientific Reports
The NMR Chemical Shift
Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra | Semantic Scholar
Quantum chemical accuracy from density functional approximations via machine learning | Nature Communications
Carbon-13 NMR Chemical Shift: A Descriptor for Electronic Structure and Reactivity of Organometallic Compounds – Copéret Group | ETH Zurich
