Guaiane-type sesquiterpenoids with various ring skeletons from Daphne bholua uncovered by molecular networking and structural revisions of previously reported analogues

SpecDis: Quantifying the Comparison of Calculated and Experimental Electronic Circular Dichroism Spectra

Torsten Bruhn, Anu Schaumlöffel, Yasmin Hemberger et al. · Chirality · 2013 · 1.4K citations

Natural Sciences, Chemistry, Physics +15

THE ACTION OF CERTAIN ESTERS AND ETHERS OF CHOLINE, AND THEIR RELATION TO MUSCARINE

H. H. Dale · Journal of Pharmacology and Experimental Therapeutics · 1914 · 648 citations

Life Sciences, Biochemistry, Chemistry +7

MolNetEnhancer: Enhanced Molecular Networks by Integrating Metabolome Mining and Annotation Tools

Madeleine Ernst, Kyo Bin Kang, Andrés Mauricio Caraballo‐Rodríguez et al. · Metabolites · 2019 · 382 citations · Full text

Life Sciences, Biochemistry, Bioinformatics +17

Assigning the Stereochemistry of Pairs of Diastereoisomers Using GIAO NMR Shift Calculation

Jonathan M. Goodman · The Journal of Organic Chemistry · 2009 · 292 citations

Natural Sciences, Chemistry, Computational Chemistry +12

Real-time prediction of ¹ H and ¹³ C chemical shifts with DFT accuracy using a 3D graph neural network

Yanfei Guan, S. V. Shree Sowndarya, Liliana C. Gallegos et al. · Chemical Science · 2021 · 133 citations · Full text

Natural Sciences, Chemical Engineering, Organic Chemistry +12