Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function [PDF]
Molecules, 2019 Adsorption of Li and Na on pristine and defective graphene and graphene oxide (GO) is studied using density functional theory (DFT) structural and electronic calculations, quantum theory of atoms in molecules (QTAIM), and electron localization function ...
Nicholas Dimakis +5 more
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Unveiling the regioselective synthesis of antiviral 5-isoxazol-5-yl-2´-deoxyuridines from the perspective of a molecular electron density theory [PDF]
Journal of the Serbian Chemical Society, 2022 The regioselective synthesis of a potent antiviral sugar nucleoside isoxazole analogue in the [3+2] cycloaddition (32CA) reaction of acetonitrile- -N-oxide (ANO) and acetyl-protected 5-ethynyl-2’-deoxyuridine (EDU) has been studied at the MPWB1K/6-311G(d,
Acharjee Nivedita +2 more
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Understanding the regio-and diastereoselective synthesis of a potent antinociceptive isoxazolidine from C-(pyridin-3-yl)-N-phenylnitrone in the light of molecular electron density theory [PDF]
Journal of the Serbian Chemical Society, 2020 [3+2] cycloaddition reaction of C-(pyridin-3-yl)-N-phenylnitrone and 2-propen-1-ol yields stereochemically defined potent antinociceptive isoxazolidine derivative.
Acharjee Nivedita
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A possible trigger for a wave-function collapse
Frontiers in Physics, 2022 The measurement problem is usually analysed with the quantum decoherence or wave-function collapse theory. Both theories seem to be equivalent with respect to experiments.
Michael Cordin
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Chemistry, 2021 The [3+2] cycloaddition (32CA) reactions of strongly nucleophilic norbornadiene (NBD), with simplest diazoalkane (DAA) and three DAAs of increased electrophilicity, have been studied within the Molecular Electron Density Theory (MEDT) at the MPWB1K/6 ...
Luis R. Domingo +2 more
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Energetics of Electron Pairs in Electrophilic Aromatic Substitutions
Molecules, 2021 The interacting quantum atoms approach (IQA) as applied to the electron-pair exhaustive partition of real space induced by the electron localization function (ELF) is used to examine candidate energetic descriptors to rationalize substituent effects in ...
Julen Munárriz +3 more
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Electronic Structure and QTAIM Analysis of Fe/Ru Carbonyl Clusters: A Theoretical Basis for Assessing Their Potential in Anticancer Applications [PDF]
BIO Web of ConferencesUnderstanding the electronic structure of transition metal clusters is crucial for designing anticancer drugs. Our hypothesis is that the reduced hexanuclear carbide carbonyl clusters [Fe6 C(CO)16] −2 and [Ru6 C(CO)16]−2 exhibit a unique type of electron
Tami Afraa Naji +2 more
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Molecules, 2020 The electron density of p-CH3CH2COC6H4-C≡CC≡C-p-C6H4COCH3CH2 has been investigated on the basis of single-crystal X-ray diffraction data collected to high resolution at 100 K and from theoretical calculations.
Przemysław Starynowicz +5 more
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How Far Can One Push the Noble Gases Towards Bonding?: A Personal Account
Molecules, 2019 Noble gases (Ngs) are the least reactive elements in the periodic table towards chemical bond formation when compared with other elements because of their completely filled valence electronic configuration.
Ranajit Saha +4 more
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Molecules, 2020 The possibility of carbon tetravalence in geometries other than tetrahedral and of carbon hypervalence has been taken seriously since the 1970s. Computational modeling and subsequent experimental validation have established the existence of molecules ...
Carl Trindle +2 more
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