MACE-OFF23: Transferable machine learning force fields for organic molecules
Classical empirical force fields have dominated biomolecular simulation for over 50 years.
Although widely used in drug discovery, crystal structure prediction, and biomolecular …
Although widely used in drug discovery, crystal structure prediction, and biomolecular …
Contrasting Ultra-Low Frequency Raman and Infrared Modes in Emerging Metal Halides for Photovoltaics
Lattice dynamics are critical to photovoltaic material performance, governing dynamic
disorder, hot-carrier cooling, charge-carrier recombination, and transport. Soft metal-halide …
disorder, hot-carrier cooling, charge-carrier recombination, and transport. Soft metal-halide …
Phase Transitions, Dielectric Response, and Nonlinear Optical Properties of Aziridinium Lead Halide Perovskites
Hybrid organic–inorganic lead halide perovskites are promising candidates for next-
generation solar cells, light-emitting diodes, photodetectors, and lasers. The structural …
generation solar cells, light-emitting diodes, photodetectors, and lasers. The structural …
Transferable machine learning interatomic potential for bond dissociation energy prediction of drug-like molecules
E Gelzinyte, M Öeren, MD Segall… - Journal of Chemical …, 2023 - ACS Publications
We present a transferable MACE interatomic potential that is applicable to open-and closed-
shell drug-like molecules containing hydrogen, carbon, and oxygen atoms. Including an …
shell drug-like molecules containing hydrogen, carbon, and oxygen atoms. Including an …
Revealing the Free Energy Landscape of Halide Perovskites: Metastability and Transition Characters in CsPbBr3 and MAPbI3
Halide perovskites have emerged as a promising class of materials for photovoltaic
applications. A challenge of these applications is preventing the crystal structure from …
applications. A challenge of these applications is preventing the crystal structure from …
Structural dynamics descriptors for metal halide perovskites
Metal halide perovskites have shown extraordinary performance in solar energy conversion
technologies. They have been classified as “soft semiconductors” due to their flexible corner …
technologies. They have been classified as “soft semiconductors” due to their flexible corner …
Polarizability models for simulations of finite temperature Raman spectra from machine learning molecular dynamics
Raman spectroscopy is a powerful and nondestructive method that is widely used to study
the vibrational properties of solids or molecules. Simulations of finite-temperature Raman …
the vibrational properties of solids or molecules. Simulations of finite-temperature Raman …
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 …
Excitons in metal-halide perovskites from first-principles many-body perturbation theory
L Leppert - The Journal of chemical physics, 2024 - pubs.aip.org
Metal-halide perovskites are a structurally, chemically, and electronically diverse class of
semiconductors with applications ranging from photovoltaics to radiation detectors and …
semiconductors with applications ranging from photovoltaics to radiation detectors and …
Understanding Correlations in BaZrO3: Structure and Dynamics on the Nanoscale
Barium zirconate (BaZrO3) is one of few perovskites that is claimed to retain an average
cubic structure down to 0 K at ambient pressure while being energetically very close to a …
cubic structure down to 0 K at ambient pressure while being energetically very close to a …