Recent advances in computational predictions of NMR parameters for the structure elucidation of carbohydrates: methods and limitations
FV Toukach, VP Ananikov - Chemical Society Reviews, 2013 - pubs.rsc.org
All living systems are comprised of four fundamental classes of macromolecules–nucleic
acids, proteins, lipids, and carbohydrates (glycans). Glycans play a unique role of joining …
acids, proteins, lipids, and carbohydrates (glycans). Glycans play a unique role of joining …
Perspective: Polarizable continuum models for quantum-mechanical descriptions
F Lipparini, B Mennucci - The Journal of chemical physics, 2016 - pubs.aip.org
Polarizable continuum solvation models are nowadays the most popular approach to
describe solvent effects in the context of quantum mechanical calculations. Unexpectedly …
describe solvent effects in the context of quantum mechanical calculations. Unexpectedly …
Synthesis of Renewable meta‐Xylylenediamine from Biomass‐Derived Furfural
I Scodeller, S Mansouri, D Morvan… - Angewandte Chemie …, 2018 - Wiley Online Library
We report the synthesis of biomass‐derived functionalized aromatic chemicals from furfural,
a building block nowadays available in large scale from low‐cost biomass. The scientific …
a building block nowadays available in large scale from low‐cost biomass. The scientific …
Selective separation of lactic, malic, and tartaric acids based on the hydrophobic deep eutectic solvents of terpenes and amides
Inspired by traditional solvents for carboxylic acid extraction being not environmentally
friendly, novel hydrophobic deep eutectic solvents (DESs) based on amides as hydrogen …
friendly, novel hydrophobic deep eutectic solvents (DESs) based on amides as hydrogen …
Substituent effects on excited-state intramolecular proton transfer reaction of 2-aryloxazoline derivatives
G Zhao, W Shi, Y Yang, Y Ding, Y Li - The Journal of Physical …, 2021 - ACS Publications
Different substituents and benzene ring numbers had significant effects on the fluorescence
phenomenon of 2-aryloxazoline derivatives as observed in an experiment. Here, we select …
phenomenon of 2-aryloxazoline derivatives as observed in an experiment. Here, we select …
Critical evaluation of implicit solvent models for predicting aqueous oxidation potentials of neutral organic compounds
JJ Guerard, JS Arey - Journal of chemical theory and computation, 2013 - ACS Publications
Quantum chemical implicit solvent models are used widely to estimate aqueous redox
potentials. We compared the accuracy of several popular implicit solvent models (SM8 …
potentials. We compared the accuracy of several popular implicit solvent models (SM8 …
Dual activation strategy to achieve C–C cleavage of cyclobutanes: Development and mechanism of Rh and Zn cocatalyzed [4+ 2] cycloaddition of yne …
GY Zhang, P Zhang, BW Li, K Liu, J Li… - Journal of the American …, 2022 - ACS Publications
Reported here is the Rh and Zn cocatalyzed [4+ 2] cycloaddition of newly designed yne-
vinylcyclobutanones, which can generate 5/6 or 6/6 bicyclic products with an all-carbon …
vinylcyclobutanones, which can generate 5/6 or 6/6 bicyclic products with an all-carbon …
Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst
Theoretical models are used to demonstrate a catalytic cycle for the generation of O2 from
an iron (III)-centered tetraamido macrocycle in water that is consistent with experimentally …
an iron (III)-centered tetraamido macrocycle in water that is consistent with experimentally …
Mechanism and reactivity in the Morita–Baylis–Hillman reaction: the challenge of accurate computations
A systematic density functional theory exploration of various reactive steps together with
benchmark coupled cluster results are used to propose an accurate model of the …
benchmark coupled cluster results are used to propose an accurate model of the …
Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals
Y Basdogan, AM Maldonado… - Wiley Interdisciplinary …, 2020 - Wiley Online Library
We provide a critical overview of progress and challenges in computationally modeling
multistep reaction mechanisms relevant for catalysis and electrocatalysis. We first discuss …
multistep reaction mechanisms relevant for catalysis and electrocatalysis. We first discuss …