A Density Functional Theory-Based Investigation of a pH- and Redox-Driven Tristable [2]Rotaxane in CH<sub>2</sub>Cl<sub>2</sub> Dilute Solution. [PDF]
ChemistryOpenZazza C +3 more
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Assessing Zn<sub>12</sub>O<sub>12</sub> nanocage for the elimination of ciprofloxacin from drinking water using DFT simulations. [PDF]
Sci RepAli Q +7 more
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Acetatobis(l-arginine)copper(ii) acetate trihydrate: synthesis from l-argininium acetate, structural-electronic insights and <i>in vitro</i> antimicrobial activity. [PDF]
RSC AdvDirem A +7 more
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Negative σ-Holes on Fluorine in Molecules Revisited: Halogen Bonding or Counterintuitive, Anti-Electrostatic Interactions? [PDF]
Int J Mol SciVaradwaj PR +3 more
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Design and implementation of Cs/GO/TiO<sub>2</sub> nanocomposite for controlling sulfamethoxazole. [PDF]
Sci RepAmin KS +5 more
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Comprehensive Modeling of Acetone Clusters: QTAIM Analysis and QCE Study. [PDF]
J Comput ChemBaikété J, Malloum A, Conradie J.
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Oxidation State Dependence of the Actinide M<sub>4/5</sub>-Edge XANES of Actinyl (An = U, Np, Pu) Systems. [PDF]
Inorg ChemStanistreet-Welsh K, Kerridge A.
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Electronic and structural properties of ZnO, Fe₂O₃, and Al₂O₃ clusters interacted with graphene oxide: a combined DFT and experimental study. [PDF]
Sci RepKhalil AAA +4 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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Theoretical insights into CO<sub>2</sub> reduction over ZIF-inspired metal-imidazole models: the role of active site nucleophilicity. [PDF]
RSC AdvAbid HMW, Lee W, Balanay MP.
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