|
[1]
|
Investigation on synthetic and computational studies of 1,2,3,4-tetrahydrocarbazole
Discover Chemistry,
2026
DOI:10.1007/s44371-026-00518-7
|
|
|
|
|
[2]
|
New synthesis of zeolite P from expanded perlite for gastrointestinal drug release using ibuprofen as a NSAID model: DFT calculation, molecular docking and antimicrobial activity
Journal of the Iranian Chemical Society,
2026
DOI:10.1007/s13738-025-03324-7
|
|
|
|
|
[3]
|
Synthesis, structural characterisation, DFT analysis and conductivity studies of protonated 4-(2-bromophenyl)thiosemicarbazide dopant with carboxymethyl cellulose (CMC)
Journal of Molecular Structure,
2026
DOI:10.1016/j.molstruc.2026.145447
|
|
|
|
|
[4]
|
Crystal structure, DFT and Hirshfeld surface analysis of acylpyrazolone based square pyramidal Cu(II) complex: In-vitro anticancer activity
Inorganica Chimica Acta,
2025
DOI:10.1016/j.ica.2024.122467
|
|
|
|
|
[5]
|
A Review on N-Ortho-Hydroxymethyl Benzyl Valine and Its 4d Metal Complexes; and Their Biological and Spectroscopic Properties
Journal of Advanced Chemical Sciences,
2025
DOI:10.30799/jacs.269.25110102
|
|
|
|
|
[6]
|
Synthesis,
in vitro
and
in-silico
evaluation of amide derivatives as prospective antimicrobial and antileishmanial agents
Future Medicinal Chemistry,
2025
DOI:10.1080/17568919.2025.2479419
|
|
|
|
|
[7]
|
INVESTIGATION OF STRUCTURAL PROPERTIES OF FERROCENE-DERIVED CHALCONE COMPOUNDS
Turkish Computational and Theoretical Chemistry,
2025
DOI:10.33435/tcandtc.1672804
|
|
|
|
|
[8]
|
Rapid and efficient detection of acetone using C20-based nanostructures: A novel non-invasive strategy for diabetes assay through DFT/TD-DFT calculations
Diamond and Related Materials,
2025
DOI:10.1016/j.diamond.2025.112137
|
|
|
|
|
[9]
|
Exploring the Influence of Chalcogens on Metalloporphyrins: A DFT Study
Molecules,
2025
DOI:10.3390/molecules30112254
|
|
|
|
|
[10]
|
Enhancing thermal stability of pectinase using thermal titration molecular dynamics and density functional theory approach
Journal of Biomolecular Structure and Dynamics,
2025
DOI:10.1080/07391102.2025.2505100
|
|
|
|
|
[11]
|
Investigation of the Influence of Solvent Polarity and Temperature on the Vibrational Spectra, Photophysical Properties, Optical, and Thermodynamic Characteristics of 1-Benzofuran: A Density Functional Theory Approach
Journal of Solution Chemistry,
2025
DOI:10.1007/s10953-025-01454-3
|
|
|
|
|
[12]
|
Synthesis, spectral analysis, quantum chemical studies, biological activities, and molecular docking of derivatives of 2-mercaptobenzothiazole with bromomethylmesitylene and bromomethyl durene
Journal of Molecular Structure,
2025
DOI:10.1016/j.molstruc.2025.143478
|
|
|
|
|
[13]
|
Electrical–Thermal Aging Performance of PAH-Modified Interfacial Coating Agent for HVDC Cable Accessory
Energies,
2025
DOI:10.3390/en18143767
|
|
|
|
|
[14]
|
Green synthesis,
in vitro
, and
in silico
assessments of hydrazone-Schiff bases as potential antileishmanial agents
Future Medicinal Chemistry,
2025
DOI:10.1080/17568919.2025.2533114
|
|
|
|
|
[15]
|
Water-splitting electrocatalytic properties and computational characterization of a symmetrically substituted porphyrazine
Journal of the Serbian Chemical Society,
2025
DOI:10.2298/JSC250323043T
|
|
|
|
|
[16]
|
Green approach to the synthesis of 3,4-dihydropyrimidinone with zirconyl oxychloride as catalyst: In vitro antidiabetic evaluation, molecular dynamic simulation, density functional theory and toxicity assessment
Bioorganic Chemistry,
2025
DOI:10.1016/j.bioorg.2025.108953
|
|
|
|
|
[17]
|
In vitro, in silico, and DFT evaluation of antimicrobial imidazole derivatives with insights into mechanism of action
Scientific Reports,
2025
DOI:10.1038/s41598-025-24847-2
|
|
|
|
|
[18]
|
Bidentate acylpyrazolone zinc(II) complexes: synthesis, characterization, DFT studies, and application
Polyhedron,
2025
DOI:10.1016/j.poly.2025.117765
|
|
|
|
|
[19]
|
Quantum study of dispersion-corrected electronic and optical properties of syn- and anti-B18H22 clusters with/without sulfur doping for tunable optoelectronics
RSC Advances,
2025
DOI:10.1039/D5RA07768K
|
|
|
|
|
[20]
|
DFT supported computational insights into Withaferin A structure and its binding interaction with Hsp90
Scientific Reports,
2025
DOI:10.1038/s41598-025-33145-w
|
|
|
|
|
[21]
|
Ligand-based drug design against Herpes Simplex Virus-1 capsid protein by modification of limonene through in silico approaches
Scientific Reports,
2024
DOI:10.1038/s41598-024-59577-4
|
|
|
|
|
[22]
|
In vitro antifungal activity, cytotoxicity and binding analysis of imidazolium based ionic liquids with fluconazole: DFT and spectroscopic study
Journal of Molecular Liquids,
2024
DOI:10.1016/j.molliq.2024.124631
|
|
|
|
|
[23]
|
Chemical composition and molecular structure of asphaltene in Azerbaijani crude oil: A case study of the Zagli field
Fuel,
2024
DOI:10.1016/j.fuel.2024.132084
|
|
|
|
|
[24]
|
DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of some basic heterocyclic compounds
Molecular Simulation,
2024
DOI:10.1080/08927022.2024.2413682
|
|
|
|
|
[25]
|
Theoretical investigations of the electronic structure, spectroscopic (IR, Raman and UV–Vis), optoelectronic, thermodynamic and nonlinear optical properties of chromophores of 2-styrylquinoline and 2-(3-nitrostyryl)quinoline
Optical and Quantum Electronics,
2023
DOI:10.1007/s11082-023-05495-0
|
|
|
|
|
[26]
|
Kinetics, thermodynamics, and DFT studies of phenols oxidative coupling reactions with 4-amino-N, N-dimethylaniline
Journal of Zankoy Sulaimani - Part A,
2023
DOI:10.17656/jzs.10912
|
|
|
|