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 -
Projects | Martin Dračínský Group
Calculating NMR shifts – Short and Long Ways – Dr. Joaquin Barroso's Blog
Quantum-chemical and NMR study of nitrofuroxanoquinoline cycloaddition | SpringerLink
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
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
Conformational analysis of small molecules: NMR and quantum mechanics calculations - ScienceDirect
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 calculations of 31P NMR chemical shifts: scopes and limitations - Physical Chemistry Chemical Physics (RSC Publishing)
Experimental and computational analysis (DFT method) of some quinoxalinones and benzoxazinones: spectroscopic investigation (FT-IR, FT-Raman, UV-Vis, NMR) | SpringerLink
Carbon-13 NMR Chemical Shift: A Descriptor for Electronic Structure and Reactivity of Organometallic Compounds – Copéret Group | ETH Zurich
PDF) Quantum-chemical calculations of NMR chemical shifts of organic molecules: XV. Relativistic calculations of 29Si NMR chemical shifts of silanes
Quantum Chemical Calculations of NMR Chemical Shifts in Phosphorylated Intrinsically Disordered Proteins | Journal of Chemical Theory and Computation
BJOC - Conformational study of L-methionine and L-cysteine derivatives through quantum chemical calculations and 3JHH coupling constant analyses
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
Quantum-Chemical Calculation of 29Si NMR Spectrum of Silicon Dioxide Fullerene-Like Molecules | Semantic Scholar
Principles of NMR - NMR Testing Laboratory
Chemical shifts in molecular solids by machine learning | Nature Communications
A combined solid-state NMR and quantum chemical calculation study of hydrogen bonding in two forms of α-d-glucose - ScienceDirect
NMR spectroscopy: quantum‐chemical calculations - Bühl - 2011 - WIREs Computational Molecular Science - Wiley Online Library
Quantum chemical calculation of 19F NMR chemical shifts of trifluoromethyl diazirine photoproducts and precursors - ScienceDirect
51V magic angle spinning NMR spectroscopy and quantum chemical calculations in vanadium bio-inorganic systems: current perspective
DFT calculations of 1H- and 13C-NMR chemical shifts of 3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine in solution | Scientific Reports
Quantum Chemical Calculations - an overview | ScienceDirect Topics
