A combined solid-state NMR and quantum chemical calculation study of hydrogen bonding in two forms of α-d-glucose - ScienceDirect
Experimental and computational analysis (DFT method) of some quinoxalinones and benzoxazinones: spectroscopic investigation (FT-IR, FT-Raman, UV-Vis, NMR) | SpringerLink
Molecules | Free Full-Text | Dimerization of Acetic Acid in the Gas Phase— NMR Experiments and Quantum-Chemical Calculations
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
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
PDF) Can quantum-chemical NMR chemical shifts be used as criterion for force-field development | Heiko Möller - Academia.edu
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
51V magic angle spinning NMR spectroscopy and quantum chemical calculations in vanadium bio-inorganic systems: current perspective
Quantum-chemical and NMR study of nitrofuroxanoquinoline cycloaddition | SpringerLink
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 -
Principles of NMR - NMR Testing Laboratory
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 of NMR Chemical Shifts in Phosphorylated Intrinsically Disordered Proteins | Journal of Chemical Theory and Computation
Quantum-Chemical Calculation of 29Si NMR Spectrum of Silicon Dioxide Fullerene-Like Molecules | Semantic Scholar
Quantum chemical accuracy from density functional approximations via machine learning | Nature Communications
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 spectroscopy: quantum‐chemical calculations - Bühl - 2011 - WIREs Computational Molecular Science - Wiley Online Library
Program that automatically interprets NMR spectra is boon for structure elucidation | Research | Chemistry World
Calculating NMR shifts – Short and Long Ways – Dr. Joaquin Barroso's Blog
Projects | Martin Dračínský Group
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
Quantum Chemical Calculations of NMR Chemical Shifts in Phosphorylated Intrinsically Disordered Proteins | Journal of Chemical Theory and Computation
Conformational analysis of small molecules: NMR and quantum mechanics calculations - ScienceDirect
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
An automated framework for NMR chemical shift calculations of small organic molecules | Journal of Cheminformatics | Full Text
Frontiers | Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes
