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
PDF) Quantum-chemical calculations of NMR chemical shifts of organic molecules: XV. Relativistic calculations of 29Si NMR chemical shifts of silanes
Carbon-13 NMR Chemical Shift: A Descriptor for Electronic Structure and Reactivity of Organometallic Compounds – Copéret Group | ETH Zurich
A combined solid-state NMR and quantum chemical calculation study of hydrogen bonding in two forms of α-d-glucose - 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
Chemical shifts in molecular solids by machine learning | Nature Communications
Magnetochemistry | Free Full-Text | Quantum Chemical Approaches to the Calculation of NMR Parameters: From Fundamentals to Recent Advances
NMR Crystallography Enhanced by Quantum Chemical Calculations and Liquid State NMR Spectroscopy for the Investigation of Se‐NHC Adducts** - Mames - 2021 - Chemistry – A European Journal - Wiley Online Library
Frontiers | Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes
Calculating NMR shifts – Short and Long Ways – Dr. Joaquin Barroso's Blog
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
Principles of NMR - NMR Testing Laboratory
An automated framework for NMR chemical shift calculations of small organic molecules | Journal of Cheminformatics | Full Text
BJOC - Conformational study of L-methionine and L-cysteine derivatives through quantum chemical calculations and 3JHH coupling constant analyses
Quantum Chemical Calculations of NMR Chemical Shifts in Phosphorylated Intrinsically Disordered Proteins | Journal of Chemical Theory and Computation
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
Quantum chemical accuracy from density functional approximations via machine learning | Nature Communications
Quantum-chemical and NMR study of nitrofuroxanoquinoline cycloaddition | SpringerLink
Projects | Martin Dračínský Group
Quantum chemical calculation of 19F NMR chemical shifts of trifluoromethyl diazirine photoproducts and precursors - ScienceDirect
An automated framework for NMR chemical shift calculations of small organic molecules | Journal of Cheminformatics | Full Text
Quantum-Chemical Calculation of 29Si NMR Spectrum of Silicon Dioxide Fullerene-Like Molecules | Semantic Scholar
Quantum Chemical Calculations - an overview | ScienceDirect Topics
The NMR Chemical Shift
NMR spectroscopy: quantum‐chemical calculations - Bühl - 2011 - WIREs Computational Molecular Science - Wiley Online Library
PDF) Can quantum-chemical NMR chemical shifts be used as criterion for force-field development | Heiko Möller - Academia.edu
