Molecular dynamic simulations and quantum chemical calculations of adsorption process using amino-functionalized silica

Y Cao, RE Malekshah, Z Heidari, R Pelalak… - Journal of Molecular …, 2021 - Elsevier
Present study focused on the adsorption behavior of two cationic dyes (Neutral Red (NR)
and Rhodamine B (RB)) on mesoporous silica (MPS) and amino-functionalized MPS with …

Extraction, characterization and epoxidation of Cassia fistula (Indian laburnum) seed oil: A bio-based material

CV Rajput, RB Mukherjee, NV Sastry… - Industrial Crops and …, 2022 - Elsevier
Vegetable oils are rich source for obtaining most sustainable and green chemical
compounds for various industrial applications. Oil from the seeds of locally grown plant …

Phosphorous-containing flame retardant plasticizer based on Cassia fistula seed oil and their application in poly (vinyl chloride) films

CV Rajput, NV Sastry, NP Chikhaliya - Industrial Crops and Products, 2023 - Elsevier
The need for safety and sustainability has prompted the development of flame-retardant bio-
based plasticizers from renewable resources. In this study, an efficient phosphorous …

Corrosion inhibition of mild steel in 1MH2SO4 by thiadiazole Schiff bases

PM Dasami, K Parameswari, S Chitra - Measurement, 2015 - Elsevier
Two novel Schiff bases derived from heterocyclic amines and aldehydes were synthesized
and evaluated as corrosion inhibitors for mild steel in 1MH 2 SO 4 by mass loss and …

Molecular structure, HOMO and LUMO studies of Di (Hydroxybenzyl) diselenide by quantum chemical investigations

VK Verma, M Guin, B Solanki, RC Singh - Materials Today: Proceedings, 2022 - Elsevier
In this paper, the optimization of the structure of di (hydroxybenzyl) diselenide and its studies
on HOMO and LUMO energy levels, hardness and Mulliken population using density …

A new fluorescence probe for simultaneous determination of Fe2+ and Fe3+ by orthogonal signal correction-principal component regression

A Parsaei-Khomami, A Badiei, ZS Ghavami… - Journal of Molecular …, 2022 - Elsevier
In this research, a newly reported fluorescence molecular probe [N, N'-bis (
methylsalicylaldehyde)-4, 4 bipyridinium] dichloride (DALD) was used for selective detection …

The vibrational spectroscopic studies and molecular property analysis of l-Phenylalanine using quantum chemical method

MM Borah, TG Devi - Journal of Molecular Structure, 2017 - Elsevier
In the present work, l-phenylalanine is studied using the experimental and theoretical
methods. The spectral characterization of the molecule has been done using Raman, FTIR …

[PDF][PDF] Review on computational study in the protonation of phenethicillin-tautomers by using Austin Model-1 (AM1) Method

BR Rao - 2019 - researchgate.net
The optimized electronic structure of phenethicillin tautomers and its mono-protonated, di-
protonated and anion in the gas phase by semimpirical molecular orbital AM1 method have …

Vibrational studies of thyroxine hormone: Comparative study with quantum chemical calculations

MM Borah, TG Devi - Journal of Molecular Structure, 2017 - Elsevier
The FTIR and Raman techniques have been used to record spectra of Thyroxine. The stable
geometrical parameters and vibrational wave numbers were calculated based on potential …

Antibacterial and molecular study of thiourea derivative ligand and its Dimethyltin (IV) complex with the superior of its Copper (II) complex as a hepatocellular …

SS Hassan, RN Shallan, MM Salama - Journal of Organometallic Chemistry, 2020 - Elsevier
benzoyl (1, 2, 4-triazol-3-yl) thiourea [BTThU] ligand and its [dimethyltin (IV), Pd (II) and Cu
(II)] complexes are synthesized. The complexes are formed in molar ratio Cu (BTThU) 2 …