Tailoring delicate pore environment of 2D Covalent organic frameworks for selective palladium recovery

Y Zhao, C Xu, Q Qi, J Qiu, Z Li, H Wang… - Chemical Engineering …, 2022 - Elsevier
Palladium is a rare resource, and its content in the earth's crust is very low. Thus, its
selective recovery from a secondary source is of great importance but a challenging task …

DFT, NBO, HOMO-LUMO, NCI, stability, Fukui function and hole–Electron analyses of tolcapone

AD Isravel, JK Jeyaraj, S Thangasamy… - … and Theoretical Chemistry, 2021 - Elsevier
Parkinson's disease is a neurodegenerative disorder that damages the nervous system. The
treatment of this disease is carried using tolcapone as a drug combination with Levodopa …

Molecular simulation of naringin combined with experimental elucidation–Pharmaceutical activity and Molecular docking against Breast cancer

A Zochedh, K Chandran, M Priya, AB Sultan… - Journal of Molecular …, 2023 - Elsevier
In this work, quantum chemical simulations based on density functional theory (DFT) were
utilized to explore the structural and spectroscopic features of naringin. The breast cancer …

Molecular structure, electronic properties, reactivity (ELF, LOL, and Fukui), and NCI-RDG studies of the binary mixture of water and essential oil of Phlomis bruguieri

F Akman, A Demirpolat, AS Kazachenko… - Molecules, 2023 - mdpi.com
Essential oils are volatile oil-like liquids with a characteristic strong smell and taste. They are
formed in plants and are then extracted. Essential oils have extremely strong physiological …

An Experimental and Theoretical Study on Essential Oil of Aethionema sancakense: Characterization, Molecular Properties and RDG Analysis

A Demirpolat, F Akman, AS Kazachenko - Molecules, 2022 - mdpi.com
This study aims to experimentally and theoretically examine the plant Aethionema
sancakense, which was determined as a new species and whose essential oil and fatty acid …

[PDF][PDF] Natural Bond Orbital (NBO) population analysis of 1-azanapthalene-8-ol

R Gangadharan, S Sampath Krishnan - Acta Physica Polonica A, 2014 - bibliotekanauki.pl
The molecular structure of 1-azanapthalene-8-ol was calculated by the B3LYP density
functional model with 6-31G (d, p) basis set by Gaussian program. The results from natural …

Quantum mechanical, spectroscopic and docking studies of 2-amino-3-bromo-5-nitropyridine by density functional method

CS Abraham, JC Prasana, S Muthu - Spectrochimica Acta Part A: Molecular …, 2017 - Elsevier
Experimental and theoretical investigations on the molecular structure, electronic and
vibrational characteristics of 2-Amino-3-bromo-5-nitropyridine are presented. The vibrational …

Spectroscopic and quantum computational study on naproxen sodium

RS Saji, JC Prasana, S Muthu, J George… - … Acta Part A: Molecular …, 2020 - Elsevier
Abstract The spectroscopic (FT-IR, FT-Raman, NMR), electronic (UV–-Vis.), structural and
thermodynamical properties of an anti-inflammatory analgesic called Naproxen Sodium,(s) …

Molecular orbital studies (hardness, chemical potential and electrophilicity), vibrational investigation and theoretical NBO analysis of 4-4′-(1H-1, 2, 4-triazol-1-yl …

NR Sheela, S Muthu, S Sampathkrishnan - Spectrochimica Acta Part A …, 2014 - Elsevier
The Fourier transform infrared (FTIR) and FT Raman (FTR) of 4-4′-(1H-1, 2, 4-triazol-1-yl
methylene) dibenzonitrile (4-HTMDBN) have been recorded and analyzed. The equilibrium …

Quantum mechanical, spectroscopic study (FT-IR and FT-Raman), NBO analysis, HOMO-LUMO, first order hyperpolarizability and docking studies of a non-steroidal …

S Sakthivel, T Alagesan, S Muthu, CS Abraham… - Journal of Molecular …, 2018 - Elsevier
Experimental and theoretical studies on the optimized geometrical structure, electronic and
vibrational characteristics of (+)-(S)-2-(6-methoxynaphthalen-2-yl) propanoic acid are …