Machine Learning-Accelerated Discovery of A2BC2 Ternary Electrides with Diverse Anionic Electron Densities
This study combines machine learning (ML) and high-throughput calculations to uncover
new ternary electrides in the A 2 BC 2 family of compounds with the P 4/mbm space group …
new ternary electrides in the A 2 BC 2 family of compounds with the P 4/mbm space group …
Bridging Aromatic/Antiaromatic Units: Recent Advances in Aromaticity and Antiaromaticity in Main‐Group and Transition‐Metal Clusters from Bonding and Magnetic …
Synthetic exploration and theoretical characterization of metal clusters are actively
develo** branches of modern inorganic chemistry. Advances in these areas constantly …
develo** branches of modern inorganic chemistry. Advances in these areas constantly …
Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials
In this report, the geometric and electronic properties and static and dynamic
hyperpolarizabilities of alkali metal-doped C6O6Li6 organometallics are analyzed via …
hyperpolarizabilities of alkali metal-doped C6O6Li6 organometallics are analyzed via …
Molecular Electrides: An In Silico Perspective
Electrides are defined as the ionic compounds where the electron (s) serves as an anion.
These electron (s) is (are) not bound to any atoms, bonds, or molecules but are rather …
These electron (s) is (are) not bound to any atoms, bonds, or molecules but are rather …
Can aromaticity be a kinetic trap? Example of mechanically interlocked aromatic [2-5] catenanes built from cyclo [18] carbon
The unusual stability of cyclo [18] carbon arising from its aromaticity might be used to
provide the kinetic trap** needed in the design of interlocked systems. The kinetic barrier …
provide the kinetic trap** needed in the design of interlocked systems. The kinetic barrier …
NLO properties and electride characteristics of superalkalis doped all-cis-1, 2, 3, 4, 5, 6-hexafluorocyclohexane complexes
The designing and synthesis of efficient NLO materials is the demand of the century
because of their importance in the development of photo-electronic devices. Herein, we …
because of their importance in the development of photo-electronic devices. Herein, we …
σ-Aromaticity in the MoS2 Monolayer
M Kulichenko, AI Boldyrev - The Journal of Physical Chemistry C, 2020 - ACS Publications
Molybdenum disulfide is a prominent semiconductor that received a lot of attention recently
due to its unique properties. Possessing a layered crystal structure, one can tune the band …
due to its unique properties. Possessing a layered crystal structure, one can tune the band …
Expansion of magnetic aromaticity criteria to multilayer structures: magnetic response and spherical aromaticity of matryoshka‐like cluster [Sn@ Cu12@ Sn20] 12−
Structural characterization of the discrete [Sn@ Cu12@ Sn20] 12− cluster exposed a
fascinating architecture composed of three concentric structural layers in which an …
fascinating architecture composed of three concentric structural layers in which an …
Reply to the Comment on “Realization of Lewis Basic Sodium Anion in the NaBH3− Cluster”
We reply to the comment by S. Pan and G. Frenking who challenged our interpretation of the
Na−:→ BH3 dative bond in the recently synthesized NaBH3− cluster. Our conclusion …
Na−:→ BH3 dative bond in the recently synthesized NaBH3− cluster. Our conclusion …
Aromatic character of [Au 13] 5+ and [MAu 12] 4+/6+(M= Pd, Pt) cores in ligand protected gold nanoclusters–interplay between spherical and planar σ-aromatics
The most characteristic feature of planar π-aromatics is the ability to sustain a long-range
shielding cone under a magnetic field oriented in a specific direction. In this article, we …
shielding cone under a magnetic field oriented in a specific direction. In this article, we …