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Computational Modeling & Materials Simulations
Computational Modeling & Materials Simulations
Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations (2025)
Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation (2025)
Strain Control of Valley Polarization Dynamics in a 2D Semiconductor via Exciton Hybridization (2025)
Outside Back Cover: Spin Frustration Determines the Stability and Reactivity of Metal–Organic Frameworks with Triangular Iron(III)–Oxo Clusters (Angew. Chem. Int. Ed. 41/2025) Journal: Angewandte Chemie International Edition (2025)
Spin-frustration determines the stability and reactivity of MOFs with triangular Fe(III) centers (2025)
Spinfrustration bestimmt Stabilität und Reaktivität von metallorganischen Gerüstverbindungen mit dreieckigen Eisen(III)‐Oxo‐Clustern (2025)
Spin Frustration Determines the Stability and Reactivity of Metal–Organic Frameworks with Triangular Iron(III)–Oxo Clusters (2025)
Current-induced brightening of vacancy-related emitters in hexagonal boron nitride (2025)
From flat to stepped: active learning frameworks for investigating local structure at copper–water interfaces (2025)
Spatially Resolved Uncertainties for Machine Learning Potentials (2024)
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