Computational methods for the interaction between cyclodextrins and natural compounds: technology, benefits, limitations, and trends

B Ding, Y Yu, S Geng, B Liu, Y Hao… - Journal of Agricultural …, 2022 - ACS Publications
Cyclodextrins (CDs) have a hollow structure with a hydrophobic interior and hydrophilic
exterior. Forming inclusion complexes with CDs will maximize the bioavailability of natural …

Real-time detection of hydroxyl radical generated at operating electrodes via redox-active adduct formation using scanning electrochemical microscopy

JS Barroso-Martínez, AI B. Romo, S Pudar… - Journal of the …, 2022 - ACS Publications
The hydroxyl radical (• OH) is one of the most attractive reactive oxygen species due to its
high oxidation power and its clean (photo)(electro) generation from water, leaving no …

Infinitene: a helically twisted figure-eight [12] circulene topoisomer

M Krzeszewski, H Ito, K Itami - Journal of the American Chemical …, 2021 - ACS Publications
New forms of molecular nanocarbon particularly looped polyarenes adopting various
topologies contribute to the fundamental science and practical applications. Here we report …

Modeling of pristine, Ir-and Au-decorated C60 fullerenes as sensors for detection of Hydroxyurea and Nitrosourea drugs

GJ Ogunwale, H Louis, TE Gber… - Journal of Environmental …, 2022 - Elsevier
Even though Hydroxyurea (HU) and Nitrosourea (NU) are well known drugs efficient for
chemotherapy, the drugs' misuse and/or release of trace levels of un-metabolized drugs into …

Modeling of multiresonant thermally activated delayed fluorescence emitters─ properly accounting for electron correlation is key!

D Hall, JC Sancho-García, A Pershin… - Journal of Chemical …, 2022 - ACS Publications
With the surge of interest in multiresonant thermally activated delayed fluorescent (MR-
TADF) materials, it is important that there exist computational methods to accurately model …

Condition-dependent Pd speciation and NO adsorption in Pd/zeolites

K Mandal, Y Gu, KS Westendorff, S Li, JA Pihl… - ACS …, 2020 - ACS Publications
Metal ions exchanged on zeolites represent a unique bridge between heterogeneous solid
materials and homogeneous inorganic chemistry. The complexing of exchanged metal ions …

Low-temperature glycolysis of polyethylene terephthalate

NH Le, TT Ngoc Van, B Shong… - … Sustainable Chemistry & …, 2022 - ACS Publications
In this work, we developed a new catalytic method of glycolysis to efficiently convert post-
consumer polyethylene terephthalate (PET) into bis (2-hydroxyethyl) terephthalate (BHET) …

Amyloid fibrils formed by short prion-inspired peptides are metalloenzymes

S Navarro, M Díaz-Caballero, F Peccati… - ACS …, 2023 - ACS Publications
Enzymes typically fold into defined 3D protein structures exhibiting a high catalytic efficiency
and selectivity. It has been proposed that the earliest enzymes may have arisen from the self …

Pyrene-Based AIEE Active Nanoprobe for Zn2+ and Tyrosine Detection Demonstrated by DFT, Bioimaging, and Organic Thin-Film Transistor

M Shellaiah, YT Chen, N Thirumalaivasan… - … Applied Materials & …, 2021 - ACS Publications
The development of aggregation-induced emission enhancement (AIEE) active nanoprobes
without any synthetic complication for solution-state and organic thin-film transistor (OTFT) …

MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows

PO Dral, F Ge, YF Hou, P Zheng, Y Chen… - Journal of Chemical …, 2024 - ACS Publications
Machine learning (ML) is increasingly becoming a common tool in computational chemistry.
At the same time, the rapid development of ML methods requires a flexible software …