A multiscale approach based on ab initio and grand canonical Monte Carlo (GCMC)
simulations is used to report the H2, N2, and CH4 uptake behaviors of two zeolitic …

Interfacial interactions of protonated water clusters adsorbed at aromatic surfaces play an
important role in biology, and in atmospheric, chemical and materials sciences. Here, we …

Using first principle methodologies, we investigate the subtle competition between σ H-bond
and π stacking interaction between CO2 and imidazole either isolated, adsorbed on a gold …

Dissolved ions in aqueous media are ubiquitous in many physicochemical processes, with a
direct impact on research fields, such as chemistry, climate, biology, and industry. Ions play …

L-Ascorbic acid (ASC), commonly known as vitamin C, acts as an anti-oxidant in the
biological system. It is extensively used as an excipient in pharmaceutical industry, food …

Theoretical methods are used for modelling the capture and storage of CO 2 in Zinc-
Imidazolate-Frameworks (ZIFs). Density functional theory (DFT) is employed to establish the …

Using first‐principles methodologies, the equilibrium structures and the relative stability of
CO2@[Znq+ Im](where q= 0, 1, 2; Im= imidazole) complexes are studied to understand the …

We have investigated the structure and the stability of ternary complexes, made up of an
extended aromatic π-surface that simultaneously interacts with cation and anion on the …

Ab initio and DFT studies on CO2 interacting with different tautomers and isomers of triazole
(TZ) are carried out to understand the adsorption mechanism and their mutual preferential …

A supermolecule-continuum approach with water clusters up to n= 16 H2O molecules has
been used to predict the absolute hydration free energies at 298 K (Δ G hyd) of both …