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A deep learning dataset for metal multiaxial fatigue life prediction
In this work, we present a comprehensive dataset designed to facilitate the prediction of metal fatigue life using deep learning techniques. The dataset includes detailed... -
Synchronized crystallization in tin-lead perovskite solar cells
Tin-lead halide perovskites with a bandgap near 1.2 electron-volt hold great promise for thin-film photovoltaics. However, the film quality of solution-processed Sn-Pb... -
Critical step in the HCl oxidation reaction over single-crystalline CeO2−x(11...
The catalytic oxidation of HCl by molecular oxygen (Deacon process) over ceria allows the recovery of molecular chlorine from omnipresent HCl waste produced in various... -
Scaling relations and dynamical predictiveness of electric dipole strength on...
Efficient O₂ reduction to H₂O₂, vital for energy conversion and environmental cleanup, relies on precise control of heterogeneous catalysts interacting with reaction species.... -
Deterministic grayscale nanotopography to engineer mobilities in strained MoS...
Field-effect transistors (FETs) based on two-dimensional materials (2DMs) with atomically thin channels have emerged as a promising platform for beyond-silicon electronics.... -
2D pentagonal-graphene and pentagonal-silicene sheets engineered for the dete...
The deposited structure models of DNA adsorbed on prisitne PG/p-Si and metal (Au/W) doped PG/p-Si sheets, have been subjected to first principles calculations based on DFT... -
Phonon-limited mobility for electrons and holes in highly-strained silicon
Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect is not fully understood. In this work, we perform... -
Machine learning potential for the Cu-W system
Combining the excellent thermal and electrical properties of Cu with the high abrasion resistance and thermal stability of W, Cu-W nanoparticle-reinforced metal matrix... -
Phonon-limited mobility for electrons and holes in highly-strained silicon
Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect is not fully understood. In this work, we perform... -
Adaptive energy reference for machine-learning models of the electronic densi...
The electronic density of states (DOS) provides information regarding the distribution of electronic states in a material, and can be used to approximate its optical and... -
Engineering frustrated lewis pair active sites in porous organic scaffolds f...
Frustrated Lewis pairs (FLPs), featuring reactive combinations of Lewis acids and Lewis bases, have been utilized for myriad metal-free homogeneous catalytic processes.... -
High-throughput thiophene adsorption calculations on bimetallic surfaces
We present a large dataset of density functional theory calculations of thiophene (C4H4S) adsorbed on metallic and bimetallic (100) surfaces performed in Quantum Espresso. In... -
Inverse design of singlet fission materials with uncertainty-controlled genet...
Singlet fission has shown potential for boosting the power conversion efficiency of solar cells, but the scarcity of suitable molecular materials hinders its implementation. We... -
Data-driven discovery of organic electronic materials enabled by hybrid top-d...
The high-throughput molecular exploration and screening of organic electronic materials often starts with either a 'top-down' mining of existing repositories, or the 'bottom-up'... -
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This record was removed upon request from the authors who had identified errors in it. -
Charge state-dependent symmetry breaking of atomic defects in transition meta...
The functionality of atomic quantum emitters is intrinsically linked to their host lattice coordination. Structural distortions that spontaneously break the lattice symmetry... -
Automated prediction of ground state spin for transition metal complexes
Predicting the ground state spin of transition metal complexes is a challenging task. Previous attempts have been focused on specific regions of chemical space, whereas a more... -
Automated prediction of ground state spin for transition metal complexes
Predicting the ground state spin of transition metal complexes is a challenging task. Previous attempts have been focused on specific regions of chemical space, whereas a more... -
Designing bifunctional perovskite catalysts for the oxygen reduction and evol...
The development of unified regenerative fuel cells (URFC) necessitates an active and stable bifunctional oxygen electrocatalyst. The unique challenge of possessing high activity...