High-throughput screening of 2D perovskites for game-changing photovoltaics Read more about High-throughput screening of 2D perovskites for game-changing photovoltaics
Computation and partitioning of IR and Raman spectra to unlock the vibrational fingerprint of nanoporous adsorbents. Read more about Computation and partitioning of IR and Raman spectra to unlock the vibrational fingerprint of nanoporous adsorbents.
Applying advanced quantum mechanical techniques to describe d-orbital excitations in highly correlated systems Read more about Applying advanced quantum mechanical techniques to describe d-orbital excitations in highly correlated systems
A combined theoretical/experimental study of the stability of 2D metal-organic frameworks to design efficient photocatalysts Read more about A combined theoretical/experimental study of the stability of 2D metal-organic frameworks to design efficient photocatalysts
Layers under stress: Derivation of stress algorithms to control the interlayer shearing in 2D covalent organic framework Read more about Layers under stress: Derivation of stress algorithms to control the interlayer shearing in 2D covalent organic framework
From the atom to the material: The micromechanical model to convert atomic information to macroscopic phenomena Read more about From the atom to the material: The micromechanical model to convert atomic information to macroscopic phenomena
It's all about time: Understanding the impact of coarse graining on accelerated diffusion in nanoporous materials Read more about It's all about time: Understanding the impact of coarse graining on accelerated diffusion in nanoporous materials
Investigating adsorption-induced flexibility in metal-organic frameworks using machine learning potentials Read more about Investigating adsorption-induced flexibility in metal-organic frameworks using machine learning potentials
Implementation of classical density functional theory to unravel the fluid structure of adsorbed species in nanoporous materials Read more about Implementation of classical density functional theory to unravel the fluid structure of adsorbed species in nanoporous materials
Why water stops being a regular liquid: Understanding the structure of confined water in nanoporous ZIFs Read more about Why water stops being a regular liquid: Understanding the structure of confined water in nanoporous ZIFs