First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
One of the fundamental properties of semiconductors is their ability to support highly tunable
electric currents in the presence of electric fields or carrier concentration gradients. These …
electric currents in the presence of electric fields or carrier concentration gradients. These …
Bypassing the Kohn-Sham equations with machine learning
Abstract Last year, at least 30,000 scientific papers used the Kohn–Sham scheme of density
functional theory to solve electronic structure problems in a wide variety of scientific fields …
functional theory to solve electronic structure problems in a wide variety of scientific fields …
[HTML][HTML] Methylmercury's chemistry: From the environment to the mammalian brain
Methylmercury is a neurotoxicant that is found in fish and rice. MeHg's toxicity is mediated by
blockage of-SH and-SeH groups of proteins. However, the identification of MeHg's targets is …
blockage of-SH and-SeH groups of proteins. However, the identification of MeHg's targets is …
Minimally augmented Karlsruhe basis sets
We propose an extension of the basis sets proposed by Ahlrichs and coworkers at Karlsruhe
(these basis sets are designated as the second-generation default or “def2” basis sets in the …
(these basis sets are designated as the second-generation default or “def2” basis sets in the …
σ-Holes, π-holes and electrostatically-driven interactions
JS Murray, P Lane, T Clark, KE Riley… - Journal of molecular …, 2012 - Springer
A positive π-hole is a region of positive electrostatic potential that is perpendicular to a
portion of a molecular framework. It is the counterpart of a σ-hole, which is along the …
portion of a molecular framework. It is the counterpart of a σ-hole, which is along the …
Mechanism of inhibition of SARS-CoV-2 M pro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical …
The SARS-CoV-2 main protease (Mpro) is essential for replication of the virus responsible
for the COVID-19 pandemic, and one of the main targets for drug design. Here, we simulate …
for the COVID-19 pandemic, and one of the main targets for drug design. Here, we simulate …
An in situ formed copolymer electrolyte with high ionic conductivity and high lithium-ion transference number for dendrite-free solid-state lithium metal batteries
Polymer electrolytes (PEs) synthesized from an in situ polymerization strategy are
considered as promising candidates to improve interfacial compatibility. However, most in …
considered as promising candidates to improve interfacial compatibility. However, most in …
Correlating the Hybridization of Local‐Exciton and Charge‐Transfer States with Charge Generation in Organic Solar Cells
In organic solar cells with very small energetic‐offset (ΔELE− CT), the charge‐transfer (CT)
and local‐exciton (LE) states strongly interact via electronic hybridization and thermal …
and local‐exciton (LE) states strongly interact via electronic hybridization and thermal …
[HTML][HTML] Fumed-Si-Pr-Ald-Barb as a Fluorescent Chemosensor for the Hg2+ Detection and Cr2O72− Ions: A Combined Experimental and Computational …
G Mohammadi Ziarani, M Rezakhani… - Molecules, 2024 - mdpi.com
The surface of fumed silica nanoparticles was modified by pyridine carbaldehyde and
barbituric acid to provide fumed-Si-Pr-Ald-Barb. The structure was identified and …
barbituric acid to provide fumed-Si-Pr-Ald-Barb. The structure was identified and …
Theoretical and conceptual framework to design efficient dye-sensitized solar cells (DSSCs): molecular engineering by DFT method
Herein, eight new donor-π-acceptor organic dyes namely M1–M8 have been theoretically
investigated for their potential in optoelectronic properties. The M1–M8 were designed …
investigated for their potential in optoelectronic properties. The M1–M8 were designed …