Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …
electronic structure method in computational chemistry. To assess the ever-increasing …
Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry
Quantum mechanical calculations of magnetic behavior in molecules are present in the
literature dating at least as far back as London's treatment of diamagnetic anisotropy in …
literature dating at least as far back as London's treatment of diamagnetic anisotropy in …
A guide to small-molecule structure assignment through computation of (1H and 13C) NMR chemical shifts
This protocol is intended to provide chemists who discover or make new organic compounds
with a valuable tool for validating the structural assignments of those new chemical entities …
with a valuable tool for validating the structural assignments of those new chemical entities …
Computational chemistry to the rescue: Modern toolboxes for the assignment of complex molecules by GIAO NMR calculations
The calculations of NMR properties of molecules using quantum chemical methods have
deeply impacted several branches of organic chemistry. They are particularly important in …
deeply impacted several branches of organic chemistry. They are particularly important in …
Dissipative assembly of aqueous carboxylic acid anhydrides fueled by carbodiimides
Biochemical systems make extensive use of chemically fueled processes (eg, using ATP),
but analogous abiotic systems remain rare. A key challenge is the identification of …
but analogous abiotic systems remain rare. A key challenge is the identification of …
Structural characterisation of natural products by means of quantum chemical calculations of NMR parameters: New insights
In the early 2000s, the first articles regarding the calculation of NMR parameters for natural
products appeared in the literature. Since then, modelling 1H and 13C chemical shifts and …
products appeared in the literature. Since then, modelling 1H and 13C chemical shifts and …
Quantum-Chemical Simulation of 1H NMR Spectra. 2. Comparison of DFT-Based Procedures for Computing Proton–Proton Coupling Constants in Organic Molecules
T Bally, PR Rablen - The Journal of organic chemistry, 2011 - ACS Publications
The performance of 250 different computational protocols (combinations of density
functionals, basis sets and methods) was assessed on a set of 165 well-established …
functionals, basis sets and methods) was assessed on a set of 165 well-established …
A Multi-standard Approach for GIAO 13C NMR Calculations
The influence of the reference standard employed in the calculation of 13C NMR chemical
shifts was investigated over a large variety of known organic compounds, using different …
shifts was investigated over a large variety of known organic compounds, using different …
Electrochemically driven desaturation of carbonyl compounds
S Gnaim, Y Takahira, HR Wilke, Z Yao, J Li… - Nature …, 2021 - nature.com
Electrochemical techniques have long been heralded for their innate sustainability as
efficient methods to achieve redox reactions. Carbonyl desaturation, as a fundamental …
efficient methods to achieve redox reactions. Carbonyl desaturation, as a fundamental …
Total Synthesis of Oxidized Welwitindolinones and (−)-N-Methylwelwitindolinone C Isonitrile
KW Quasdorf, AD Huters, MW Lodewyk… - Journal of the …, 2012 - ACS Publications
We report the total synthesis of (−)-N-methylwelwitindolinone C isonitrile, in addition to the
total syntheses of the 3-hydroxylated welwitindolinones. Our routes to these elusive natural …
total syntheses of the 3-hydroxylated welwitindolinones. Our routes to these elusive natural …