Small atomic clusters: quantum chemical research of isomeric composition and physical properties

AS Sharipov, BI Loukhovitski - Structural Chemistry, 2019 - Springer
In this review, we give a brief summary of methodological and computational aspects of
determination of structure and different size-dependent properties of small atomic clusters by …

Inverse α-Effect as the Ariadne's Thread on the Way to Tricyclic Aminoperoxides: Avoiding Thermodynamic Traps in the Labyrinth of Possibilities

IA Yaremenko, YY Belyakova, PS Radulov… - Journal of the …, 2022 - ACS Publications
Stable tricyclic aminoperoxides can be selectively assembled via a catalyst-free three-
component condensation of β, δ′-triketones, H2O2, and an NH-group source such as …

Chiral octahedral cobalt (III) complex immobilized on Carboblack C as a novel robust and readily available enantioselective voltammetric sensor for the recognition of …

RA Zilberg, JB Teres, EO Bulysheva, IV Vakulin… - Electrochimica …, 2024 - Elsevier
Enantioselective voltammetric sensors (EVSs) have significant interest in analytical and
medicinal chemistry, as they allow for the express analysis and recognition of …

Molecular basis of COVID-19 pathogenesis

FN Novikov, VS Stroylov, IV Svitanko… - Russian Chemical …, 2020 - iopscience.iop.org
The review summarizes the publications, available at the time it was written, addressing the
chemical and biological processes that occur in the human body upon exposure to …

Marriage of peroxides and nitrogen heterocycles: selective three-component assembly, peroxide-preserving rearrangement, and stereoelectronic source of unusual …

IA Yaremenko, YY Belyakova, PS Radulov… - Journal of the …, 2021 - ACS Publications
Stable bridged azaozonides can be selectively assembled via a catalyst-free three-
component condensation of 1, 5-diketones, hydrogen peroxide, and an NH-group source …

How to build rigid oxygen-rich tricyclic heterocycles from triketones and hydrogen peroxide: control of dynamic covalent chemistry with inverse α-effect

IA Yaremenko, PS Radulov… - Journal of the …, 2020 - ACS Publications
We describe an efficient one-pot procedure that “folds” acyclic triketones into structurally
complex, pharmaceutically relevant tricyclic systems that combine high oxygen content with …

Activation of O-Electrophiles via Structural and Solvent Effects: SN2@O Reaction of Cyclic Diacyl Peroxides with Enol Acetates

VA Vil', ES Gorlov, DV Shuingalieva… - The Journal of …, 2022 - ACS Publications
The reactions of O-electrophiles, such as organic peroxides, with carbon nucleophiles are
an umpolung alternative to the common approaches to C–O bond formation. Nucleophilic …

Exploring the role of mean‐field potentials and short‐range wave function behavior in the adiabatic connection

A Scemama, A Savin - Journal of Computational Chemistry, 2024 - Wiley Online Library
In this article, we explore the construction of Hamiltonians with long‐range interactions and
their corrections using the short‐range behavior of the wave function. A key aspect of our …

Mechanistic study in azide-alkyne cycloaddition (CuAAC) catalyzed by bifunctional trinuclear copper (I) pyrazolate complex: Shift in rate-determining step

VA Larionov, AR Stashneva, AA Titov, AA Lisov… - Journal of …, 2020 - Elsevier
Trinuclear copper (I) pyrazolate [Cu (3, 5-(CF 3) 2 Pz)] 3 was employed in a mechanistic
study of azide-alkyne cycloaddition (CuAAC). It was shown that the copper complex …

Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem”

IS Gerasimov, TV Losev, EY Epifanov, I Rudenko… - Science, 2022 - science.org
Kirkpatrick et al.(Reports, 9 December 2021, p. 1385) trained a neural network–based DFT
functional, DM21, on fractional-charge (FC) and fractional-spin (FS) systems, and they claim …