NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient

R Laplaza, F Peccati, R A. Boto, C Quan… - Wiley …, 2021 - Wiley Online Library
Noncovalent interactions are of utmost importance. However, their accurate treatment is still
difficult. This is partially induced by the coexistence of many types of interactions and …

Halogen bonding: A halogen-centered noncovalent interaction yet to be understood

PR Varadwaj, A Varadwaj, HM Marques - Inorganics, 2019 - mdpi.com
In addition to the underlying basic concepts and early recognition of halogen bonding, this
paper reviews the conflicting views that consistently appear in the area of noncovalent …

Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems

T Lu, Q Chen - Journal of computational chemistry, 2022 - Wiley Online Library
The powerful independent gradient model (IGM) method has been increasingly popular in
visual analysis of intramolecular and intermolecular interactions in recent years. However …

[HTML][HTML] Reactivity, stability, and thermodynamics of para-methylpyridinium-based ionic liquids: Insight from DFT, NCI, and QTAIM

EA Eno, H Louis, TO Unimuke, TE Gber, IJ Mbonu… - Journal of Ionic …, 2022 - Elsevier
Ionic liquids (ILs) have lately piqued scientific attention due to their potential applications in
green transition technologies such as catalysis, electrochemistry, and photovoltaic. The …

New way for probing bond strength

J Klein, H Khartabil, JC Boisson… - The Journal of …, 2020 - ACS Publications
The covalent chemical bond is intimately linked to electron sharing between atoms. The
recent independent gradient model (IGM) and its δ g descriptor provide a way to quantify …

On–off ratiometric fluorescence europium (III) metal–organic framework for quantitative detection of the inflammatory marker neopterin

C Hong, L Li, JY Zou, SY You, EL Wang… - Inorganic …, 2024 - ACS Publications
Benefiting from the unique photoluminescence behavior of the lanthanide (III) ions and
organic ligands, a lanthanide (III) metal–organic framework (Ln-MOF) material can …

Definition of the tetrel bond

PR Varadwaj, A Varadwaj, HM Marques… - …, 2023 - pubs.rsc.org
This paper proposes a definition of the term “tetrel bond” based on the evidence
documented in the current literature. It lists the donors, acceptors, as well as related …

Deep eutectic solvent‐assisted selective extraction of valuable metals from waste lithium‐ion batteries

B Chen, Y Guo, X Zhang, G Yu - AIChE Journal, 2024 - Wiley Online Library
A novel synergistic extractant consisting of a deep eutectic solvent (DES) and tri‐n‐butyl
phosphate (TBP) is proposed for selective extraction of valuable metals from waste lithium …

Investigation of the efficient adsorption performance and adsorption mechanism of 3D composite structure La nanosphere-coated Mn/Fe layered double hydrotalcite …

X Hong, S Zhu, M **a, P Du, F Wang - Journal of Colloid and Interface …, 2022 - Elsevier
Severe water eutrophication due to large releases of phosphorus has become a worldwide
environmental problem. Adsorption active sites is less of traditional adsorbents in the …

IGMPlot: A program to identify, characterize, and quantify molecular interactions

C Lefebvre, J Klein, H Khartabil… - Journal of …, 2023 - Wiley Online Library
We describe the development and features of a program called IGMPlot, which is based on
the independent gradient model (IGM) and its local descriptor δ g. The IGM approach …