A detailed DFT inspection on the trapping of aspirin from drinking water using B<sub>12</sub>N<sub>12</sub> nanocage. [PDF]
Sci RepKhan H +7 more
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Functionalized Fullerene Nanomaterials: Evaluating Heteroatom Identity for Enhanced Charge-Transfer and Reactivity. [PDF]
MoleculesAlhuthali AMS +3 more
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Residue-Level Affinity Decomposition via Quantum Electron Density: A Multivariable Framework Applied to HIV-1 Protease Inhibitors. [PDF]
J Phys Chem BGutiérrez-Flores J +7 more
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Thermophysical Properties of [EMIM][SCN] in Hydroxy-Based Solvents: Combined Experimental and Theoretical Analysis. [PDF]
ACS OmegaAhmad MR, Riyazuddeen, Alam MJ.
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SolvateIt: A Tool for Solvating Molecules. A Case Study of Phloroglucinol in Solution. [PDF]
J Comput ChemHernández-Urquieta Y +3 more
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DFT Investigation of 4-Mercaptoimidazole-Copper(I/II) Redox Chemistry and C2-Substituent Effects: A Minimal Scaffold Study of Ovothiol-Type Redox Cycling. [PDF]
MoleculesHa DT, Trinh TT.
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DFT design of PO<sub>4</sub>@C<sub>60</sub> nanohybrid unveils superelectrophilic molecular metamorphosis with molecular dynamics exhibiting therapeutic potential against p53 cancer mutant Y220C. [PDF]
RSC AdvLaverne RJ, Shukla SK, Mishra AK.
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Exploring the catalytic potential of transition metal decorated Al<sub>12</sub>N<sub>12</sub> nanocages as a single atom catalyst for efficient hydrogen adsorption and dissociation reaction. [PDF]
Front ChemHussain A +8 more
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From Molecular Crystals to Electronic Devices: Investigating Structure-Property Relationships of Iron(III) and Cobalt(II) Coordination Complexes. [PDF]
J Phys Chem C Nanomater InterfacesSaha S +10 more
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