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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Behavior of the E–E’ Bonds (E, E’ = S and Se) in Glutathione Disulfide and Derivatives Elucidated by Quantum Chemical Calculations with the Quantum Theory of Atoms-in-Molecules Approach [PDF]
Molecules, 2018 The nature of the E–E’ bonds (E, E’ = S and Se) in glutathione disulfide (1) and derivatives 2–3, respectively, was elucidated by applying quantum theory of atoms-in-molecules (QTAIM) dual functional analysis (QTAIM-DFA), to clarify the basic ...
Satoko Hayashi +2 more
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Comparative study of armchair and zigzag graphene quantum dots as HIV-1 protease inhibitors [PDF]
Scientific ReportsIn this study, five distinct types of graphene quantum dots (GQDs) which included pristine graphene and three types of triangular cuts which had both armchair and zigzag ends and two types of hexagonal cuts which had both armchair and zigzag ends ...
Asmaa Ibrahim +2 more
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Chemical bonding concepts emerge naturally from maximally entangled atomic orbitals [PDF]
Nature CommunicationsChemical bonding is a nonlocal phenomenon that binds atoms into molecules. Its ubiquitous presence in chemistry, however, stands in stark contrast to its ambiguous definition and the lack of a universal perspective for its understanding. In this work, we
Lexin Ding +2 more
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Electron Density Geometry and the Quantum Theory of Atoms in Molecules [PDF]
The Journal of Physical Chemistry A, 2021 A novel form of charge density analysis, that of isosurface curvature redistribution, is formulated and applied to the toy problem of carbonyl oxygen activation in formaldehyde. The isosurface representation of the electron charge density allows us to incorporate the rigorous geometric constraints of closed surfaces toward the analysis and chemical ...
Timothy R. Wilson +2 more
openaire +7 more sources
Investigation of the stability of azacrown complexes with some transition metal ions [PDF]
مجله علوم و فنون هستهای, 2020 The separation of metal ions from nuclear waste is an important issue in the nuclear industry. Cyclic chemical compounds including ether groups are called crown ethers. These compounds strongly bind to certain cations, forming complexes.
M. Arabieh +3 more
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Molecules, 2021 The intrinsic dynamic and static nature of noncovalent Br-∗-Br interactions in neutral polybromine clusters is elucidated for Br4–Br12, applying QTAIM dual-functional analysis (QTAIM-DFA).
Satoko Hayashi +3 more
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Comprehensive Study of the Ammonium Sulfamate–Urea Binary System
Molecules, 2023 The physicochemical properties of binary systems are of great importance for the application of the latter. We report on the investigation of an ammonium sulfamate–urea binary system with different component ratios using a combination of experimental ...
Aleksandr S. Kazachenko +11 more
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Principles Determining the Structure of Transition Metals
Molecules, 2021 For the better part of a century researchers across disciplines have sought to explain the crystallography of the elemental transition metals: hexagonal close packed, body centered cubic, and face centered cubic in a form similar to that used to ...
Samuel K. Riddle +3 more
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Pharmaceuticals, 2022 The interaction of the thumb site II of the NS5B protein of hepatitis C virus and a pair of drug candidates was studied using a topological energy decomposition method called interacting quantum atoms (IQA). The atomic energies were then processed by the
César A. Zapata-Acevedo +1 more
doaj +1 more source