Computational investigation of hydrogen abstraction and aqueous interaction of thyroxine : a combined DFT and molecular dynamics study

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Chemical papers - ISSN 0366-6352-80:10 (2026) p. 11647-11658
Auteur(s)
    Jamelah S. Al-Otaibi, Y. Sheena Mary, Shargina Beegum, J.B. Bhagyasree, Stevan Armakovic, Sanja J. Armakovic, Christian Van Alsenoy, Maria Cristina Gamberini

Concentration-dependent SERS, DFT, NCI, and molecular dynamics investigation of N-(5-chloropyrazin-2-yl)-4-ethylbenzamide (CEB) adsorbed on silver colloid

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Spectrochimica acta: part A: molecular and biomolecular spectroscopy - ISSN 1386-1425-360 (2026) p.
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Adsorption of organic molecules on titania : the advantages of using bond orders to gauge interaction strength

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Surface science : a journal devoted to the physics and chemistry of interfaces - ISSN 0039-6028-756 (2025) p. 1-8

The linear response function as a descriptor of non-covalent interactions : hydrogen and halogen bonds

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Theoretical chemistry accounts : theory, computation, and modeling - ISSN 1432-881X-143:1 (2024) p. 1-12
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The challenging world of simple inorganic rings : revisiting Roesky's ketone and Roesky's sulfoxide

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Chemistry: a European journal - ISSN 0947-6539-29:67 (2023) p. 1-7
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