Principles of NMR - NMR Testing Laboratory
Conformational analysis of small molecules: NMR and quantum mechanics calculations - ScienceDirect
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
An automated framework for NMR chemical shift calculations of small organic molecules | Journal of Cheminformatics | Full Text
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
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
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
Chemical shifts in molecular solids by 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
Quantum chemical calculations of 31P NMR chemical shifts: scopes and limitations - Physical Chemistry Chemical Physics (RSC Publishing)
Quantum-chemical and NMR study of nitrofuroxanoquinoline cycloaddition | SpringerLink
Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra | Semantic Scholar
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 -
Quantum chemical accuracy from density functional approximations via machine learning | Nature Communications
Frontiers | Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes
Program that automatically interprets NMR spectra is boon for structure elucidation | Research | Chemistry World
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
DFT calculations of 1H- and 13C-NMR chemical shifts of 3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine in solution | Scientific Reports
BJOC - Conformational study of L-methionine and L-cysteine derivatives through quantum chemical calculations and 3JHH coupling constant analyses
Conformations of oligoorganosilanes according to quantum chemical... | Download Table
Quantum-Chemical Calculation of 29Si NMR Spectrum of Silicon Dioxide Fullerene-Like Molecules | Semantic Scholar
A combined solid-state NMR and quantum chemical calculation study of hydrogen bonding in two forms of α-d-glucose - ScienceDirect
Quantum Chemical Calculations - an overview | ScienceDirect Topics
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
Calculating NMR shifts – Short and Long Ways – Dr. Joaquin Barroso's Blog
Projects | Martin Dračínský Group
PDF) Can quantum-chemical NMR chemical shifts be used as criterion for force-field development | Heiko Möller - Academia.edu
An automated framework for NMR chemical shift calculations of small organic molecules | Journal of Cheminformatics | Full Text
