A new parallel-bias metadynamics variant with partitioned families and crystallographic symmetry exploitation constructs vacancy free energy surfaces without explicit vacancy coordinates or topology-governing parameters.
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Multiferrons are defined as elementary excitations with both electric and magnetic character that tilt polarization, generate magnetization via dynamical multiferroicity, and carry quadrupole and octupole moments, as computed for LiNbO3.
r²SCANY@r²SCANX uses distinct exact-exchange fractions for density (X) and energy (Y) to reduce self-interaction errors and improve band gaps, magnetic moments, and oxidation energies in 20 strongly correlated transition-metal oxides over r²SCAN and DFT+U.
DFT+U models of cubic/hexagonal NiO, monoclinic/trigonal Ni(OH)2, and NiOOH supply vibrational references that align with operando Raman spectra and TEM observations for OER-relevant phases.
Silver chromate surface stability is governed by chromium-oxygen cluster coordination, with Wulff constructions revealing morphology shifts under varying silver and oxygen chemical potentials.
Molecular dynamics with ML force fields shows inorganic layers in MBA2PbI4 lose chirality faster than organic cations with rising temperature due to hydrogen bond breaking.
citing papers explorer
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Metadynamics for Vacancy Dynamics in Crystals
A new parallel-bias metadynamics variant with partitioned families and crystallographic symmetry exploitation constructs vacancy free energy surfaces without explicit vacancy coordinates or topology-governing parameters.
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Lattice excitations with finite polarization and magnetization
Multiferrons are defined as elementary excitations with both electric and magnetic character that tilt polarization, generate magnetization via dynamical multiferroicity, and carry quadrupole and octupole moments, as computed for LiNbO3.
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Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density
r²SCANY@r²SCANX uses distinct exact-exchange fractions for density (X) and energy (Y) to reduce self-interaction errors and improve band gaps, magnetic moments, and oxidation energies in 20 strongly correlated transition-metal oxides over r²SCAN and DFT+U.
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DFT-Guided Operando Raman Characterization of Ni-Based Phases Relevant to Electrochemical Systems
DFT+U models of cubic/hexagonal NiO, monoclinic/trigonal Ni(OH)2, and NiOOH supply vibrational references that align with operando Raman spectra and TEM observations for OER-relevant phases.
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Understanding oxide surface stability: Theoretical insights from silver chromate
Silver chromate surface stability is governed by chromium-oxygen cluster coordination, with Wulff constructions revealing morphology shifts under varying silver and oxygen chemical potentials.
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Temperature-Dependent Chirality in Halide Perovskites
Molecular dynamics with ML force fields shows inorganic layers in MBA2PbI4 lose chirality faster than organic cations with rising temperature due to hydrogen bond breaking.
- Complex electronic topography and magnetotransport in an in-plane ferromagnetic kagome metal