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Noncovalent interactions in inorganic supramolecular chemistry based in heavy metals. Quantum chemistry point of view
(Wiley, 2019)
Complexity is a concept that is being considered in chemistry as it has shown potential to revealinteresting phenomena. Thus, it is possible to study chemical phenomena in a new approachcalled systems chemistry. The systems ...
Generalized van der Waals theory for phase behavior of two-dimensional nematic liquid crystals: II. Phase coexistence and adsorption
(American Physical Society, 2020-12)
Adsorption of asymmetric particles or molecules into monolayers is important for many biological and technologically relevant physical systems. In-plane ordering can drastically affect adsorption and phase behavior. In ...
Sistemas bidimensionais à base de silício: um estudo ab initio
(Universidade Federal de Santa MariaBrasilFísicaUFSMPrograma de Pós-Graduação em FísicaCentro de Ciências Naturais e Exatas, 2023-02-24)
Using density functional theory (DFT) calculations we investigated silicon-based two-dimensional
systems, where two silicene phases were considered: the low-buckled (LB) silicene and the
dumbbell-like (DB) silicene.
First, ...
Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts.
(John Wiley & Sons Ltd., 2019-11-19)
Solvation can significantly modify the adsorption energy of species at surfaces, thereby influencing the performance of electrocatalysts and liquid-phase catalysts. Thus, it is important to understand adsorbate solvation ...
Magnon valley Hall effect in CrI3-based van der Waals heterostructures
(American Physical Society, 2020-05)
Magnonic excitations in the two-dimensional (2D) van der Waals (vdW) ferromagnet chromium triiodide (CrI3) are studied. We find that bulk magnons exhibit a nontrivial topological band structure without the need for ...
Comparison of the Performance of van der Waals Dispersion Functionals in the Description of Water and Ethanol on Transition Metal Surfaces
(Amer Chemical Soc, 2018-01-25)
Pairwise van der Waals (vdW) corrections have been routinely added to density functional theory (DFT) adsorption studies of inorganic or organic molecules on solid surfaces, however, comparative studies of the available ...
Magnon valley Hall effect in CrI3-based van der Waals heterostructures
(American Physical Society, 2020)
Magnonic excitations in the two-dimensional (2D) van der Waals (vdW) ferromagnet chromium triiodide (CrI3) are studied. We find that bulk magnons exhibit a nontrivial topological band structure without the need for ...