Publicaciones (23) Publicaciones de Yavar Taghipour Azar

2024

  1. Layer-dependent spin texture and origins of Rashba splitting quenching in the 2D CsPbI3 perovskite

    Physical Chemistry Chemical Physics, Vol. 26, Núm. 20, pp. 14866-14873

2022

  1. Computational study of h-WO3 surfaces as a semiconductor in water-splitting application

    Surfaces and Interfaces, Vol. 28

  2. DFT exploration of adsorptive performances of borophene to small sulfur-containing gases

    Journal of Molecular Modeling, Vol. 28, Núm. 6

2021

  1. Detection of nucleobases on borophene nanosheet: A DFT investigation

    Bioelectrochemistry, Vol. 138

  2. Interfacial Rashba band splitting in the organohalide lead perovskites: An ab-initio study

    Semiconductor Science and Technology, Vol. 36, Núm. 7

  3. Unraveling the effect of the defect and adsorbate on the magnetic properties of χ 3borophene nanoribbons: an in-silico study

    Physica Scripta, Vol. 96, Núm. 1

  4. Unravelling the nature of the α-keratin EPR signal: anab initiostudy

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 11, pp. 6815-6822

2020

  1. A DFT screening of magnetic sensing-based adsorption of NO by M-MOF-74 (M= Mg, Ti, Fe and Zn)

    Materials Chemistry and Physics, Vol. 239

  2. Adsorption of adenine molecule on χ3 borophene nanosheets: A density functional theory study

    Physica E: Low-Dimensional Systems and Nanostructures, Vol. 119

  3. Characterization of halide perovskite/titania interfaces as a function of the interlayer composition: A theoretical study

    Journal of Physics and Chemistry of Solids, Vol. 138

  4. Locality meets machine learning: Excited and ground-state energy surfaces of large systems at the cost of small ones

    Physical Review B, Vol. 101, Núm. 11

  5. Structures, g-tensors, and hyperfine coupling constants of L-α-alanine radicals in radiation dosimetry: An ab initio molecular dynamics simulation study

    International Journal of Quantum Chemistry, Vol. 120, Núm. 12

  6. Surface-termination-dependent stability and band alignment in CsPbX3 (X = I, Br, Cl) perovskites: A first-principle study

    Materials Today Communications, Vol. 24

2019

  1. Low energy optical excitations as an indicator of structural changes initiated at the termini of amyloid proteins

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 43, pp. 23931-23942

2018

  1. Adsorption modes of molecular iodine on defected boron nitrides: A DFT study

    Applied Surface Science, Vol. 434, pp. 604-612

  2. Configuration-tuning of vacancy induced magnetism in 3-D pillared graphene: An ab initio study

    Diamond and Related Materials, Vol. 82, pp. 1-6

  3. EPR parameters of L-α-alanine radicals in aqueous solution: a first-principles study

    Molecular Physics, Vol. 116, Núm. 14, pp. 1795-1803

  4. Theoretical design of Zn-dithiaporphyrins as sensitizer for dye-sensitized solar cells

    Current Applied Physics, Vol. 18, Núm. 10, pp. 1122-1133

2017

  1. First-principles calculation of electronic energy level alignment at electrochemical interfaces

    Applied Surface Science, Vol. 412, pp. 335-341

  2. In silico insight into ammonia adsorption on pristine and X-doped phosphorene (X = B, C, N, O, Si, and Ni)

    Applied Surface Science, Vol. 396, pp. 1411-1419