Corrosion inhibition of steel using different families of organic compounds: Past and present progress
Application of organic compounds as corrosion inhibitors, particularly heterocyclic
compounds, is one of the most economical and effective corrosion mitigation methods of …
compounds, is one of the most economical and effective corrosion mitigation methods of …
Molecular modeling study of structures, Hirschfield surface, NBO, AIM, RDG, IGM and 1HNMR of thymoquinone/hydroxypropyl-β-cyclodextrin inclusion complex from …
In this work, the thymoquinone (TQ)/hydroxypropyl-β-cyclodextrin (HPβ-CD) inclusion
complex has been investigated employing quantum mechanical calculations in gas phase …
complex has been investigated employing quantum mechanical calculations in gas phase …
Synthesis, characterization, molecular docking and molecular dynamics simulations of benzamide derivatives as potential anti-ovarian cancer agents
Abstract A novel (E)-N-cinnamoyl-4-methoxybenzamide (CMB) and (E)-3‑chloro-N-
cinnamoyl-4-methoxybenzamide (CCMB) were synthesized and characterized by using …
cinnamoyl-4-methoxybenzamide (CCMB) were synthesized and characterized by using …
Insights into the reactivity properties, docking, DFT and MD simulations of orphenadrinium dihydrogen citrate in different solvents
JS Al-Otaibi, YS Mary, YS Mary, SJ Armaković… - Journal of Molecular …, 2022 - Elsevier
Experimental and theoretical investigations of a novel compound, Orphenadrinium
dihydrogen citrate (ODC) are reported. Wavenumbers are assigned by means of vibrational …
dihydrogen citrate (ODC) are reported. Wavenumbers are assigned by means of vibrational …
Structural and reactivity studies of pravadoline–An ionic liquid, with reference to its wavefunction-relative properties using DFT and MD simulation
Pharmaceuticals are important in medical care because they improve life quality and extend
life expectancy, particularly in chronic diseases. Pravadoline is a non-steroidal anti …
life expectancy, particularly in chronic diseases. Pravadoline is a non-steroidal anti …
Computational study of furosemide-piperazine (FS–PZ) and 2, 3, 5, 6-tetramethylpyrazine (FS-TP) co-crystals
Co-crystals are well-known for their applications in pharmaceutical chemistry. In this current
manuscript, we have conducted a DFT analysis of two Co-Crystals of furosemide with …
manuscript, we have conducted a DFT analysis of two Co-Crystals of furosemide with …
The experimental and theoretical spectroscopic elucidation of molecular structure, electronic properties, thermal analysis, biological evaluation, and molecular …
Experimental techniques, such as vibrational spectroscopy (FT-IR and FT-Raman), UV–
visible, thermal analysis (DSC), along with quantum chemical calculations based on density …
visible, thermal analysis (DSC), along with quantum chemical calculations based on density …
Exploring the nonlinear optical limiting activity of para-aminobenzoic acid by experimental and Dft approach
The present study accounts for the nonlinear optical behavior of para-aminobenzoic acid.
The intramolecular charge transfer was established using electrostatic potential and …
The intramolecular charge transfer was established using electrostatic potential and …
New Cu (II) and Zn (II) complexes with diethyl phenyl (N-phenylsulfamoylamino) methyl phosphonate: Synthesis, characterisation, DFT/M11 studies, NBO, DOS …
The stability constants (β ij) and the thermodynamic parameters (ΔH°, ΔS° and ΔG°) of the
complexes between diethyl phenyl (N-phenylsulfamoylamino) methyl phosphonate with Cu …
complexes between diethyl phenyl (N-phenylsulfamoylamino) methyl phosphonate with Cu …
Molecular dynamics investigation, Hirshfeld surface analysis, and molecular docking studies by quantum chemical evaluation of new novel NLO 5-hydroxy-3, 6, 7, 8 …
K Parimala - Journal of Molecular Modeling, 2023 - Springer
Context The molecular structure of the compound, spectroscopic investigations (FT-IR, FT-
Raman, and NMR), and the frontier energy level analysis of 5-hydroxy-3, 6, 7, 8 …
Raman, and NMR), and the frontier energy level analysis of 5-hydroxy-3, 6, 7, 8 …