Sensitivity Analysis of DP4+ with the Probability Distribution Terms: Development of a Universal and Customizable Method

Elucidating the relative and absolute configuration of organic compounds by quantum mechanical approaches

(2020) Gianluigi Lauro et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Determination  of the  Absolute Configuration of Super‐Carbon‐Chain Compounds by a Combined Chemical, Spectroscopic, and Computational Approach: Gibbosols A and B

(2020) Wan-Shan Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

In silico reassignment of (+)-diplopyrone by NMR calculations. Use of a DP4/J-DP4/DP4+/DIP tandem to revise both relative and absolute configuration

(2020) Ariel M. Sarotti   JOURNAL OF ORGANIC CHEMISTRY

NMR Calculations with Quantum Methods: Development of New Tools for Structural Elucidation and Beyond

(2020) Maribel O. Marcarino et al.   ACCOUNTS OF CHEMICAL RESEARCH

Computationally Assisted Discovery and Assignment of a Highly Strained and PANC-1 Selective Alkaloid from Alaska’s Deep Ocean

(2019) Yike Zou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reassignments and Corroborations of Oxo-Bridged Natural Products Directed by OSE and DU8+ NMR Computation

(2019) Andrei G. Kutateladze et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2019) Nicolás Grimblat et al.   ORGANIC LETTERS

Peyssonnosides A–B, Unusual Diterpene Glycosides with a Sterically Encumbered Cyclopropane Motif: Structure Elucidation Using an Integrated Spectroscopic and Computational Workflow

(2019) Bhuwan Khatri Chhetri et al.   JOURNAL OF ORGANIC 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

Recent trends in the structural revision of natural products

(2018) Bhuwan Khatri Chhetri et al.   NATURAL PRODUCT REPORTS

Application of anisotropic NMR parameters to the confirmation of molecular structure

(2018) Yizhou Liu et al.   Nature Protocols

Purpurolide A, 5/5/5 Spirocyclic Sesquiterpene Lactone in Nature from the Endophytic Fungus Penicillium purpurogenum

(2018) Ya-Nan Wang et al.   ORGANIC LETTERS

Antimalarial Activities of Alkyl Cyclohexenone Derivatives Isolated from the Leaves of Poupartia borbonica

(2017) Allison Ledoux et al.   JOURNAL OF NATURAL PRODUCTS

High-Throughput in Silico Structure Validation and Revision of Halogenated Natural Products Is Enabled by Parametric Corrections to DFT-Computed 13C NMR Chemical Shifts and Spin–Spin Coupling Constants

(2017) Andrei G. Kutateladze et al.   JOURNAL OF ORGANIC CHEMISTRY

Doubling the power of DP4 for computational structure elucidation

(2017) K. Ermanis et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

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

Minimalist Relativistic Force Field: Prediction of Proton–Proton Coupling Constants in 1H NMR Spectra Is Perfected with NBO Hybridization Parameters

(2015) Andrei G. Kutateladze et al.   JOURNAL OF ORGANIC CHEMISTRY

Constitutional, Configurational, and Conformational Analysis of Small Organic Molecules on the Basis of NMR Residual Dipolar Couplings

(2011) Roberto R. Gil   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability

(2010) Steven G. Smith et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY