Impact of organic spacers and dimensionality on templating of halide perovskites
Two-dimensional (2D) halide perovskites (HPs) are promising materials for various
optoelectronic applications; yet, a comprehensive understanding of their dynamics is still …
optoelectronic applications; yet, a comprehensive understanding of their dynamics is still …
Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra
Infrared and Raman spectroscopy are widely used for the characterization of gases, liquids,
and solids, as the spectra contain a wealth of information concerning, in particular, the …
and solids, as the spectra contain a wealth of information concerning, in particular, the …
Tailoring the structural and electro-optical properties of avisible-light emitting BaZrO 3 photocatalyst: integrating DFT and comprehensive experimental analysis
In the present work, the synthesis of BaZrO3 nano-ceramics is explored through flash
combustion utilizing glycine as a fuel. The resulting nanoparticles exhibit a cubic Pmm …
combustion utilizing glycine as a fuel. The resulting nanoparticles exhibit a cubic Pmm …
Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials
Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing
nuclear quantum effects in materials. However, their computational intensity and reliance on …
nuclear quantum effects in materials. However, their computational intensity and reliance on …
Untangling the Raman spectrum of cubic and tetragonal BaZrO
Raman spectroscopy is a widely used experimental technique to study the vibrational
properties of solids. Atomic scale simulations can be used to predict such spectra, but …
properties of solids. Atomic scale simulations can be used to predict such spectra, but …
Understanding crystallization and amorphization in liquid Ti cooled at different rates: A molecular dynamics simulation study
MP Hazarika, P Bordoloi, A Tripathi… - The Journal of …, 2024 - pubs.aip.org
Crystallization and amorphization are important processes and different cooling rates cause
these transitions. Obtaining pure metals from their molten state is a challenge unless these …
these transitions. Obtaining pure metals from their molten state is a challenge unless these …
Impact of Surface Adsorbates and Dimensionality on Templating of Halide Perovskites
Two-dimensional (2D) halide perovskites (HPs) are promising materials for various
optoelectronic applications, yet a comprehensive understanding of their dynamics is still …
optoelectronic applications, yet a comprehensive understanding of their dynamics is still …