Computational Structural Revision of a 4-Hydroxy-3-(1′-angeloyloxy-2′,3′-epoxy-3′-methyl)butylacetophenone Compound from Ageratina grandifolia

α-Glucosidase Inhibitors from Ageratina grandifolia

(2021) José A. Gutiérrez-González et al.   JOURNAL OF NATURAL PRODUCTS

Combining the Power of J Coupling and DP4 Analysis on Stereochemical Assignments: The J-DP4 Methods

(2019) Nicolás Grimblat et al.   ORGANIC LETTERS

When not to rely on Boltzmann populations. Automated CASE-3D structure elucidation of hyacinthacines through chemical shift differences

(2019) Armando Navarro-Vázquez   MAGNETIC RESONANCE IN CHEMISTRY

Redefining the Impact of Boltzmann Analysis in the Stereochemical Assignment of Polar and Flexible Molecules by NMR Calculations

(2019) María M. Zanardi et al.   ORGANIC LETTERS

Computer-Assisted 3D Structure Elucidation (CASE-3D) of Natural Products Combining Isotropic and Anisotropic NMR Parameters

(2018) Armando Navarro-Vázquez et al.   JOURNAL OF NATURAL PRODUCTS

A combined experimental and theoretical study of the supramolecular self-assembly of the natural benzopyran 2,2-dimethyl-3-hydroxy-6-acetyl-chromane and its isomeric benzofuran 10,11-dihydro-10-hydroxytremetone

(2017) Diego M. Gil et al.   JOURNAL OF MOLECULAR STRUCTURE

Unequivocal determination of complex molecular structures using anisotropic NMR measurements

(2017) Yizhou Liu et al.   SCIENCE

Computational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations

(2016) Nicolas Grimblat et al.   CHEMISTRY-A EUROPEAN JOURNAL

Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts

(2015) Nicolás Grimblat et al.   JOURNAL OF ORGANIC CHEMISTRY

Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry

(2011) Michael W. Lodewyk et al.   CHEMICAL REVIEWS

From Relative to Absolute Configuration of Complex Natural Products: Interplay Between NMR, ECD, VCD, and ORD Assisted by ab initio Calculations

(2010) Ana G. Petrovic et al.   CURRENT ORGANIC CHEMISTRY

Accurate conformation-dependent molecular electrostatic potentials for high-throughput in silico drug discovery

(2009) J. Santeri Puranen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY