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Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS 2 for NH 3 gas detection
2D transition metal dichalcogenide MoS2 monolayer quantum dots (MoS2-QD) and their
doped boron (B@ MoS2-QD), nitrogen (N@ MoS2-QD), phosphorus (P@ MoS2-QD), and …
doped boron (B@ MoS2-QD), nitrogen (N@ MoS2-QD), phosphorus (P@ MoS2-QD), and …
Modeling of pristine, Ir-and Au-decorated C60 fullerenes as sensors for detection of Hydroxyurea and Nitrosourea drugs
Even though Hydroxyurea (HU) and Nitrosourea (NU) are well known drugs efficient for
chemotherapy, the drugs' misuse and/or release of trace levels of un-metabolized drugs into …
chemotherapy, the drugs' misuse and/or release of trace levels of un-metabolized drugs into …
Influence of anionic species on the molecular structure, nature of bonding, reactivity, and stability of ionic liquids-based on 1-butyl-3-methylimidazolium
The unique physicochemical properties of ionic liquids (ILs) have positioned them as a
significant class of solvents, making them a subject of considerable interest. In this …
significant class of solvents, making them a subject of considerable interest. In this …
Design of new bithieno thiophene (BTTI) central core-based small molecules as efficient hole transport materials for perovskite solar cells and donor materials for …
This present study focuses on designing five bithienothiophene (BTTI) central core-based
small molecules (MPA-BTTI-A1-MPA-BTTI-A5) in exploring the optoelectronic properties to …
small molecules (MPA-BTTI-A1-MPA-BTTI-A5) in exploring the optoelectronic properties to …
Synthesis, solvent role in TD-DFT (IEFPCM model), fluorescence and reactivity properties, topology and molecular docking studies on sulfathiazole derivative
A new class of Schiff base, 4-(butan-2-ylideneamino)-N-(thiazol-2-yl) benzenesulfonamide
(EMKTH) was synthesized from sulfathiazole by simple condensation with methyl ethyl …
(EMKTH) was synthesized from sulfathiazole by simple condensation with methyl ethyl …
[HTML][HTML] Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents
The need for novel antiviral drug particularly for hepatitis B (HBV) and C (HCV) virus cannot
be over emphasized hence, this work focuses on the stability and intermolecular interaction …
be over emphasized hence, this work focuses on the stability and intermolecular interaction …
[HTML][HTML] Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug
The concerning toxicity associated with hydroxyurea (HU), an anticancer drug used in
cancer treatment, has spurred significant attention within the research community over the …
cancer treatment, has spurred significant attention within the research community over the …
Solvation and its influence on the electronic structure and pharmacological activity of 2-fluoro-6-trifluromethyl acetophenone
S Mallika, N Thirughanasambantham, B Revathi… - Journal of Molecular …, 2024 - Elsevier
The molecular framework and vibrational spectra of 2′-Fluoro-6′-Trifluoromethyl
Acetophenone (MA3) in diverse solvent environments are being studied using quantum …
Acetophenone (MA3) in diverse solvent environments are being studied using quantum …
Synthesis, characterization, and electronic structure of bioactive vanillin based fluorescent Schiff bases
This manuscript presents a comprehensive investigation into the Synthesis, characterization,
and molecular properties of a novel compound,(E)-2-methoxy-4-((phenylimino) methyl) …
and molecular properties of a novel compound,(E)-2-methoxy-4-((phenylimino) methyl) …
Theoretical investigation on solvents effect in molecular structure (TD-DFT, MEP, HOMO-LUMO), topological analysis and molecular docking studies of n-(5-((4 …
N Elangovan, S Sowrirajan, N Arumugam… - Polycyclic Aromatic …, 2024 - Taylor & Francis
B3LYP/cc-pVDZ generated the best N-(5-((4-ethylpiperazin-1-yl) methyl) pyridin-2-yl)-5-
fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo [d] imidazol-6-yl) pyrimidin-2-amine (TA) …
fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo [d] imidazol-6-yl) pyrimidin-2-amine (TA) …