Molecules | Free Full-Text | Hydrogen Atomic Positions of O–H···O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with 1H-NMR Chemical Shifts and X-ray Diffraction
Projects | Martin Dračínský Group
Quantum-Chemical Calculation of 29Si NMR Spectrum of Silicon Dioxide Fullerene-Like Molecules | Semantic Scholar
Experimental and computational analysis (DFT method) of some quinoxalinones and benzoxazinones: spectroscopic investigation (FT-IR, FT-Raman, UV-Vis, NMR) | SpringerLink
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
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
Chemical shifts in molecular solids by machine learning | Nature Communications
NMR spectroscopy: quantum‐chemical calculations - Bühl - 2011 - WIREs Computational Molecular Science - Wiley Online Library
An automated framework for NMR chemical shift calculations of small organic molecules | Journal of Cheminformatics | Full Text
Quantum chemical calculation of 19F NMR chemical shifts of trifluoromethyl diazirine photoproducts and precursors - ScienceDirect
Quantum-chemical and NMR study of nitrofuroxanoquinoline cycloaddition | SpringerLink
Carbon-13 NMR Chemical Shift: A Descriptor for Electronic Structure and Reactivity of Organometallic Compounds – Copéret Group | ETH Zurich
The NMR Chemical Shift
Quantum chemical calculations of 31P NMR chemical shifts: scopes and limitations - Physical Chemistry Chemical Physics (RSC Publishing)
Frontiers | Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes
Magnetochemistry | Free Full-Text | Quantum Chemical Approaches to the Calculation of NMR Parameters: From Fundamentals to Recent Advances
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
A combined solid-state NMR and quantum chemical calculation study of hydrogen bonding in two forms of α-d-glucose - 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 - an overview | ScienceDirect Topics
Program that automatically interprets NMR spectra is boon for structure elucidation | Research | Chemistry World
