Pristine fullerene (C24) metals (Mo, Fe, Au) engineered nanostructured materials as an efficient electro-catalyst for hydrogen evolution reaction (HER): A density …
The use of inexpensive, eco-friendly and earth-abundant transition metal-based carbon-
based nanostructured materials for hydrogen evolution reaction (HER), has significantly …
based nanostructured materials for hydrogen evolution reaction (HER), has significantly …
Interaction between aromaticity of rings and NMR chemical shifts of 1H and 13C in resonance-assisted hydrogen bond for 2-hydroxyl diaryl schiff bases
C Cao, N Song, L Zhang, C Cao - Journal of Molecular Structure, 2024 - Elsevier
In this paper, forty-four schiff bases 2-OH-XArCH= NArY (2-OH-XBAY) compounds with
different substituents were investigated by quantum mechanical calculations. The chemical …
different substituents were investigated by quantum mechanical calculations. The chemical …
Hydrogen bond analysis of the p-coumaric acid-nicotinamide cocrystal using the DFT and AIM method
FE Pujiono, D Setyawan… - Pharmacy Education, 2024 - pharmacyeducation.fip.org
Background: The molecular geometric structure of p-coumaric acid-nicotinamide has been
optimised using Density Functional Theory (DFT) and Atom In Molecule (AIM). Objective: To …
optimised using Density Functional Theory (DFT) and Atom In Molecule (AIM). Objective: To …
[PDF][PDF] A Theoretical Study of the Fragmentation Mechanism of Deprotonated Alanine (DFT)
Q Sun, H Qu, Q Li, D Ding, L Cao, J Pang… - Sch J Eng Tech, 2022 - saspublishers.com
In this paper, density functional theory (DFT) was applied to study the isomerization process
and fragmentation mechanism of deprotonated alanine ions ([β-Ala–H]–) at B3LYP/6-311++ …
and fragmentation mechanism of deprotonated alanine ions ([β-Ala–H]–) at B3LYP/6-311++ …