How far can one push the noble gases towards bonding?: a personal account
Noble gases (Ngs) are the least reactive elements in the periodic table towards chemical
bond formation when compared with other elements because of their completely filled …
bond formation when compared with other elements because of their completely filled …
Atomic clusters: Structure, reactivity, bonding, and dynamics
Atomic clusters lie somewhere in between isolated atoms and extended solids with distinctly
different reactivity patterns. They are known to be useful as catalysts facilitating several …
different reactivity patterns. They are known to be useful as catalysts facilitating several …
Selectivity in gas adsorption by molecular cucurbit [6] uril
The relative preference in adsorption among 19 common gas molecules, namely, C2H2,
C2H4, C2H6, CH4, X2, HX (X= F, Cl, Br), CO2, CS2, CO, H2, H2O, H2S, N2, NO2, and NO …
C2H4, C2H6, CH4, X2, HX (X= F, Cl, Br), CO2, CS2, CO, H2, H2O, H2S, N2, NO2, and NO …
The role of non-covalent interaction for the adsorption of CO 2 and hydrocarbons with per-hydroxylated pillar [6] arene: a computational study
A systematic study has been performed with DFT calculations for the physisorption of CO2,
CH4, and n-butane gases by pillar [6] arene (PA [6]) in gas phase. The DFT (B3LYP)-D3 …
CH4, and n-butane gases by pillar [6] arene (PA [6]) in gas phase. The DFT (B3LYP)-D3 …
Cucurbit [6] uril: a possible host for noble gas atoms
Density functional and ab initio molecular dynamics studies are carried out to investigate the
stability of noble gas encapsulated cucurbit [6] uril (CB [6]) systems. Interaction energy …
stability of noble gas encapsulated cucurbit [6] uril (CB [6]) systems. Interaction energy …
Reversible hydrogen storage in Li-functionalized [1, 1, 1, 1] paracyclophane: A computational insight
This study focuses on investigating the hydrogen adsorption-desorption properties and
storage capacities of Li functionalized [1, 1, 1, 1] paracyclophane (PCP1111) using …
storage capacities of Li functionalized [1, 1, 1, 1] paracyclophane (PCP1111) using …
Encapsulation of sulfur, oxygen, and nitrogen mustards by cucurbiturils: a DFT study
NS Venkataramanan, S Ambigapathy - Journal of Inclusion Phenomena …, 2015 - Springer
A density functional theory analysis on the encapsulation of sulphur mustard (HD), oxygen
mustard (OM), and nitrogen mustard (N1) by cucurbit [7] uril (CB [7]) molecule was carried …
mustard (OM), and nitrogen mustard (N1) by cucurbit [7] uril (CB [7]) molecule was carried …
Dipole-induced hydrogen bonds enhanced P/O co-doped Lyocell-based porous carbon fiber cloth for hydrogen storage under ambient pressure
J Li, Y Wang, Y Zhang, W Zhao, W Bao, Y Duan… - Chemical Engineering …, 2024 - Elsevier
Currently, the hydrogen storage application of carbon-based adsorbent materials is mostly
implemented under the pressure conditions of 30–300 bar, while there is few targeted …
implemented under the pressure conditions of 30–300 bar, while there is few targeted …
Structure, stability, reactivity and bonding in noble gas compounds
R Pal, PK Chattaraj - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
Noble gases (Ngs) are recognized as the least reactive elements due to their fully filled
valence electronic configuration. Their reluctance to engage in chemical bond formation …
valence electronic configuration. Their reluctance to engage in chemical bond formation …
Computational and ion mobility MS study of (all-S)-cyclohexylhemicucurbit [6] uril structure and complexes
A computational study of (all-S)-cyclohexylhemicucurbit [6] uril and its complexes with
anions (Cl−, Br−, I− and HCOO−), the proton (H+) and non-dissociated acid (HCl, HBr, HI …
anions (Cl−, Br−, I− and HCOO−), the proton (H+) and non-dissociated acid (HCl, HBr, HI …