[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
From intermolecular interaction energies and observable shifts to component contributions and back again: A tale of variational energy decomposition analysis
Quantum chemistry in the form of density functional theory (DFT) calculations is a powerful
numerical experiment for predicting intermolecular interaction energies. However, no …
numerical experiment for predicting intermolecular interaction energies. However, no …
Oriented Electrostatic Effects on O2 and CO2 Reduction by a Polycationic Iron Porphyrin
DJ Martin, JM Mayer - Journal of the American Chemical Society, 2021 - ACS Publications
Next-generation energy technologies require improved methods for rapid and efficient
chemical-to-electrical energy transformations. One new approach has been to include …
chemical-to-electrical energy transformations. One new approach has been to include …
Functional group divergence and the structural basis of acridine photocatalysis revealed by direct decarboxysulfonylation
The reactivity of the sulfonyl group varies dramatically from nucleophilic sulfinates through
chemically robust sulfones to electrophilic sulfonyl halides—a feature that has been used …
chemically robust sulfones to electrophilic sulfonyl halides—a feature that has been used …
Modular and diverse synthesis of amino acids via asymmetric decarboxylative protonation of aminomalonic acids
Stereoselective protonation is a challenge in asymmetric catalysis. The small size and high
rate of transfer of protons mean that face-selective delivery to planar intermediates is hard to …
rate of transfer of protons mean that face-selective delivery to planar intermediates is hard to …
N-heterocyclic carbene-photocatalyzed tricomponent regioselective 1, 2-diacylation of alkenes illuminates the mechanistic details of the electron donor–acceptor …
Progress in the development of photocatalytic reactions requires a detailed understanding of
the mechanisms underpinning the observed reactivity, yet mechanistic details of many …
the mechanisms underpinning the observed reactivity, yet mechanistic details of many …
Stereoselective Synthesis of Trisubstituted Alkenes via Copper Hydride-Catalyzed Alkyne Hydroalkylation
Alkenes are ubiquitous in organic chemistry, yet many classes of alkenes remain
challenging to access by current synthetic methodology. Herein, we report a copper hydride …
challenging to access by current synthetic methodology. Herein, we report a copper hydride …
The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries
Despite the extensive employment of binary/ternary mixed-carbonate electrolytes (MCEs) for
Li-ion batteries, the role of each ingredient with regards to the solvation structure, transport …
Li-ion batteries, the role of each ingredient with regards to the solvation structure, transport …
The interaction mechanism of polystyrene microplastics with pharmaceuticals and personal care products
D Cortés-Arriagada, S Miranda-Rojas… - Science of the Total …, 2023 - Elsevier
Microplastics (MPs) have been detected in the hydrosphere, with hazardous implications in
transporting coexisting water pollutants. Our knowledge about the interaction mechanisms …
transporting coexisting water pollutants. Our knowledge about the interaction mechanisms …
Origins of catalyst-controlled chemoselectivity in transition-metal-catalyzed divergent epoxide conversion
Transition-metal-catalyzed transformation reactions of epoxides can provide practical C2
synthons in synthetic chemistry. These reactions offer a feasible strategy for catalyst …
synthons in synthetic chemistry. These reactions offer a feasible strategy for catalyst …