A
Ali Kachmar
Researcher at Khalifa University
Publications - 31
Citations - 652
Ali Kachmar is an academic researcher from Khalifa University. The author has contributed to research in topics: Solvation & Density functional theory. The author has an hindex of 12, co-authored 31 publications receiving 531 citations. Previous affiliations of Ali Kachmar include Commissariat à l'énergie atomique et aux énergies alternatives & French Alternative Energies and Atomic Energy Commission.
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Thermal effects on CH3NH3PbI3 perovskite from Ab initio molecular dynamics simulations
TL;DR: In this paper, a molecular dynamics simulation study of CH3NH3PbI3 based on forces calculated from density functional theory was performed on model systems having 8 and 27 unit cells, and for a total simulation time of 40 ps.
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Structure, topology, rings, and vibrational and electronic properties of Ge x Se 1-x glasses across the rigidity transition: A numerical study
TL;DR: In this article, the structural, electronic, and vibrational properties of glassy tetrahedra are studied using density-functional-based molecular dynamics, and the results are compared with experimental results.
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Role of Cations on the Electronic Transport and Optical Properties of Lead-Iodide Perovskites
TL;DR: Using density functional theory in combination with the nonequilibrium Green's function formalism, the role of organic (methylammonium, MA) and inorganic (cesium, Cs) cations on the electronic transport and optical properties of single crystal lead-iodide perovskite was studied in this paper.
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Effects of Electron-Phonon Coupling on Electronic Properties of Methylammonium Lead Iodide Perovskites.
Wissam A. Saidi,Ali Kachmar +1 more
TL;DR: Using first-principles density functional theory, the electron band structure of the tetragonal and orthorhombic phases of CH3NH3PbI3 as a function of temperature is investigated and electron-phonon coupling is found to enhance the band effective mass and diminish the Rashba coupling.
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A New Class of Efficient Electrocatalysts for the Reduction of Protons into Hydrogen Based on the [Mo2O2S2]2+ Building Block
Bineta Keita,Sébastien Floquet,Jean François Lemonnier,Emmanuel Cadot,Ali Kachmar,Marc Bénard,Marie Madeleine Rohmer,Louis Nadjo +7 more
TL;DR: In this article, a new class of efficient electrocatalysts for hydrogen production was proposed based on the oxothiomolybdenum wheels, which exhibited an electrocatalysis reduction wave of protons in the presence of perchloric acid at about −1.00 V versus SCE in DMF.