Related papers: Data-Efficient Active Learning Discovery of Transi…
Transition metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting and non-toxic bioimaging, but their design is challenged by the scarcity of complexes that simultaneously…
Transition metal complexes for photochemical applications often feature a high density of electron-vibrational states characterized by nonadiabatic and spin-orbit couplings. Overall, the dynamics after photoexcitation is shaped by rapid…
Photoactive iridium complexes are of broad interest due to their applications ranging from lighting to photocatalysis. However, the excited state property prediction of these complexes challenges ab initio methods such as time-dependent…
The use of transition group metals in electric batteries requires extensive usage of critical elements like lithium, cobalt and nickel, which poses significant environmental challenges. Replacing these metals with redox-active organic…
We present a highly efficient workflow for designing semiconductor structures with specific physical properties, which can be utilized for a range of applications, including photocatalytic water splitting. Our algorithm generates candidate…
Machine Learning (ML) models have, in contrast to their usefulness in molecular dynamics studies, had limited success as surrogate potentials for reaction barrier search. It is due to the scarcity of training data in relevant transition…
Transition Metal Complexes (TMCs) have wide-ranging practical utility in chemistry, with possible applications that range from catalysis to medicinal chemistry. The study of TMCs and their properties is thus a field rich with potential, one…
Strategies for machine-learning(ML)-accelerated discovery that are general across materials composition spaces are essential, but demonstrations of ML have been primarily limited to narrow composition variations. By addressing the scarcity…
The dominant majority of the hundreds of available spin-crossover compounds, including the technologically most promising ones, are based on the Earth-abundant metal iron, making these switches particularly appealing in terms of sustainable…
Photodynamic therapy (PDT) is a targeted cancer treatment that uses light-activated photosensitizers to generate reactive oxygen species that selectively destroy tumor cells, generally causing less collateral damage than conventional…
This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary…
High-Entropy/multicomponent rare-earth oxides (HECs and MCCs) show promise as alternative materials for thermal barrier coatings (TBC) with the ability to tailor properties based on the combination of rare-earth elements present. By…
Refractory complex concentrated alloys (RCCAs) are of significant interest for advanced high-temperature applications, owing to their broad compositional range and potential for attractive mechanical properties and oxidation resistance.…
Polymers are attractive in applications like flexible electronics and thermal interface materials due to their mechanical compliance and processability. However, conventional polymers have low thermal conductivity (TC), limiting their heat…
Machine learning (ML) of quantum mechanical properties shows promise for accelerating chemical discovery. For transition metal chemistry where accurate calculations are computationally costly and available training data sets are small, the…
Transition metal dichalcogenides (TMDCs) have garnered significant interest in optoelectronics, owing to their scalability and thickness-dependent electrical and optical properties. In particular, thin films of TMDCs could be used in…
Hydrogen is playing a crucial role in the green energy transition. Yet, its tendency to react with and diffuse into surrounding materials poses a challenge. Therefore, it is critical to develop coatings that protect hydrogen-sensitive…
Simulating electrified metal/water interfaces with explicit solvent under constant potential is essential for understanding electrochemical processes, yet remains prohibitively expensive with ab initio methods. We present TRECI, a…
There is a growing interest in obtaining high quality monolayer transition metal disulfides (TMDSs) for optoelectronic device applications. Surface chemical treatments using a range of chemicals on monolayer TMDSs have proven effective to…
Developing advanced catalysts for acidic oxygen evolution reaction (OER) is crucial for sustainable hydrogen production. This study introduces a novel, multi-stage machine learning (ML) approach to streamline the discovery and optimization…