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Predicting the Heat of Hydride Formation by Graph Neural Network - Exploring the Structure-Property Relation for Metal Hydrides
(Advanced Theory and Simulations, 2022)
Theoretical tools or structure-property relations that enable the prediction of metal hydrides are of enormous interest in developing new hydrogen storage materials. Density functional theory (DFT) is one such approach ...
A new theoretical model for hexagonal ice, Ih(d), from first principles investigations
(Zeitschrift fur Naturforschung. Section B: Journal of Chemical Sciences, 2020)
Due to their great importance in science, technology, and the life sciences, water and ice have been extensively investigated over many years. In particular, hexagonal ice Ih has been of great interest since it is the most ...
Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone
(The Journal of Physical Chemistry C, 2019)
Magnetic anisotropy in pentagonal bipyramidal complexes of Co(II) (1 and 2), Fe(III) (3 and 4), and Ni(II) (5) with a 2,2′-[2,6-pyridinediylbis(ethylidyne-1-hydrazinyl-2-ylidene)]bis[N,N,N-trimethyl-2-oxoethanaminium] ...
Absorption and fluorescence spectral properties of azo dyes based on 3-amido-6-hydroxy-4-methyl-2-pyridone: Solvent and substituent effects
(Dyes and Pigments, 2020)
A series of nine 5-(4-substituted phenylazo)-3-amido-6-hydroxy-4-methyl-2-pyridones were synthesized and characterized by FT–IR, 1H and 13C NMR, UV–Vis, and PL spectroscopy. Photophysical properties of the dyes were examined ...
Extreme pressure conditions of bas based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties
(Processing and Application of Ceramics, 2019)
A Density Functional Theory (DFT) study has been performed in order to investigate behaviour of barium sulfide (BaS) at high pressures, and relationship between computed properties, in great detail. Novel predicted and ...
DFT study of boron doped MgH2: Bonding mechanism, hydrogen diffusion and desorption
(International Journal of Hydrogen Energy, 2020)
The impact of boron doping on MgH2 bonding mechanism, hydrogen diffusion and desorption was calculated using density functional theory (DFT). Atomic interactions in doped and non-doped system and its influence on hydrogen ...
Tailoring Titanium Dioxide Nanoparticles for Water Purification Applications
(Novi Sad : Faculty of Technical Sciences, 2021)
Photocatalytic degradation is an increasingly popular solution to the problem of water pollution due to its effectiveness and versatility. Different structural modifications are used to enhance the performance of the ...
Property Prediction Using Machine Learning – A Case Study of Metal Hydrides
(CYSENI 2021 - 17th International Conference of Young Scientists on Energy and Natural Sciences Issues : Proceedings, 2021)
Accurate prediction of reversible metal hydride formation enthalpy is one of the key requirements for a rapid design of new hydrogen storage and nickel-metal-hydride battery materials. In the last decades, DFT (density ...
Structure prediction via global energy landscape exploration of the ternary rare-earth compound LaOI
(Zeitschrift für anorganische und allgemeine Chemie, 2022)
Crystal structure prediction has been performed via the global exploration of the energy landscape of lanthanum oxyiodide (LaOI), using simulated annealing and involving over one million local optimizations. Afterwards, ...
DFT study of MgH2 and AlH3 hydrides doped with 3d transition metals / DFT studija MgH2 i AlH3 hidrida dopiranih 3d prelaznim metalima
(Beograd : Serbian Society of Corrosion and Materials Protection UISKOZAM = Udruženje inženjera Srbije za koroziju i zaštitu materijala UISKOZAM, 2023)
The electronic structures of lightweight binary hydrides MgH2 and AlH3 doped with 3d transition metals (TM=Sc, Ti, Mn, and Cu) were investigated using first-principles calculations. The influence of 3d states of TM was ...