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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. -
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... -
Time-resolved oxidation state changes are key to elucidating the bifunctional...
In a unified regenerative fuel cell (URFC) or reversible fuel cell the oxygen bifunctional catalyst must switch reversibly between the oxygen reduction reaction (ORR), fuel cell... -
Uncovering the origin of interface stress enhancement and compressive-to-tens...
The intrinsic stress in nanomultilayers (NMLs) is typically dominated by interface stress, which is particularly high in immiscible Cu/W NMLs. Here, atomistic simulations with a... -
Nuclear quantum effects on the electronic structure of water and ice
The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of hydrogen atoms.... -
Computational Design of Transition Metal Catalysts for Hydrodefluorination of...
The C-F activation is one of the important processes in chemical synthesis. Here, we studied the hydrodefluorination of PhCF3 with SiMe2Ph-H catalyzed by Ni(0) complexes. The... -
Temperature-invariant crystal-glass heat conduction: from meteorites to refra...
The thermal conductivities of crystals and glasses vary strongly and with opposite trends upon heating, decreasing in crystals and increasing in glasses. Here, we show---with... -
"Fraternal-twin” ferroelectricity: competing polar states in hydrogen-doped ...
This work explores hydrogen-doped samarium nickelate from first-principles calculations. At a concentration of 1/4 hydrogen per formula unit we find a number of polar states due... -
Dataset of disorder-stabilized unfavorable coordination in complex ABX₂ compo...
The crystal structure of a material is essentially determined by the nature of its chemical bonding. Consequently, the atomic coordination intimately correlates with the degree... -
Solvation free energies from machine learning molecular dynamics
In this paper, we propose an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles...
