Doubling the power of DP4 for computational structure elucidation

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

Expanding DP4: application to drug compounds and automation

(2016) Kristaps Ermanis et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Towards theory driven structure elucidation of complex natural products: mandelalides and coibamide A

(2016) Kevin M. Snyder et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Phleghenrines A–D and Neophleghenrine A, Bioactive and Structurally Rigid Lycopodium Alkaloids from Phlegmariurus henryi

(2016) Liao-Bin Dong et al.   ORGANIC LETTERS

GIAO C–H COSY Simulations Merged with Artificial Neural Networks Pattern Recognition Analysis. Pushing the Structural Validation a Step Forward

(2015) María M. Zanardi et al.   JOURNAL OF ORGANIC CHEMISTRY

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

Relativistic Force Field: Parametrization of 13C–1H Nuclear Spin–Spin Coupling Constants

(2015) Andrei G. Kutateladze 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

Total Synthesis of Jiadifenolide

(2014) Ian Paterson et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

13C NMR Analysis of 3,6-Dihydro-2H-pyrans: Assignment of Remote Stereochemistry Using Axial Shielding Effects

(2014) Mark J. Bartlett et al.   JOURNAL OF ORGANIC CHEMISTRY

Relativistic Force Field: Parametric Computations of Proton–Proton Coupling Constants in 1H NMR Spectra

(2014) Andrei G. Kutateladze et al.   JOURNAL OF ORGANIC CHEMISTRY

Calix[2]triazole[2]arenes; A Class of Hybrid Heterocalixarenes

(2013) Jihee Cho et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Walking in the woods with quantum chemistry – applications of quantum chemical calculations in natural products research

(2013) Dean J. Tantillo   NATURAL PRODUCT REPORTS

Successful combination of computationally inexpensive GIAO 13C NMR calculations and artificial neural network pattern recognition: a new strategy for simple and rapid detection of structural misassignments

(2013) Ariel M. Sarotti   ORGANIC & BIOMOLECULAR CHEMISTRY

Leiodermatolide, a Potent Antimitotic Macrolide from the Marine Sponge Leiodermatium sp.

(2011) Ian Paterson et al.   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

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

(2009) Steven G. Smith et al.   JOURNAL OF ORGANIC CHEMISTRY

A Multi-standard Approach for GIAO13C NMR Calculations

(2009) Ariel M. Sarotti et al.   JOURNAL OF ORGANIC CHEMISTRY

Basis Set Convergence of Nuclear Magnetic Shielding Constants Calculated by Density Functional Methods

(2008) Frank Jensen   Journal of Chemical Theory and Computation

Density Functional Theory Calculation of13C NMR Shifts of Diazaphenanthrene Alkaloids: Reinvestigation of the Structure of Samoquasine A

(2008) Cody Timmons et al.   JOURNAL OF ORGANIC CHEMISTRY