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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.... -
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... -
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... -
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This record was removed upon request from the authors who had identified errors in it. -
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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... -
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... -
Water slowing down drives the occurrence of the low temperature dynamical tra...
The protein dynamical transition marks an increase in atomic mobility and the onset of anharmonic motions at a critical temperature, which is considered relevant for protein... -
Doping-Induced Electronic and Structural Phase Transition in the Bulk Weyl se...
A comprehensive study of the electronic and structural phase transition from 1Tto Td in the bulk Weyl semimetal Mo1-xWxTe2 at different doping concentrations has been carried... -
Interplay between ferroelectricity and metallicity in hexagonal YMnO₃
We use first-principles density functional theory to investigate how the polar distortion is affected by doping in multiferroic hexagonal yttrium manganite, h-YMnO₃. While the... -
DFT calculations of the electronic structure of CoPt in L1₁ and A1 structures
Spintronics applications for high-density non-volatile memories require simultaneous optimization of the perpendicular magnetic anisotropy (PMA) and current-induced... -
Thermal transport of Li₃PS₄ solid electrolytes with ab initio accuracy
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been... -
DFT calculations of the electronic structure of CoPt in L1₁ and A1 structures
Spintronics applications for high-density non-volatile memories require simultaneous optimization of the perpendicular magnetic anisotropy (PMA) and current-induced...
