Modeling and Analysis
MedeA provides a range of tools to build and manipulate solid state structures. From experimental data for bulk systems and supercells to defect structures, surfaces can be built with great ease.
Structures
Starting from experimental structures or stored models saves time and avoids frustration.
MedeA's file format keeps all essential information in one model: magnetic structures, constraints for optimization, selected force-fields.
Modifications
Undo and Duplicate Structure allow for exploring new systems without fear.
Analysis
Interactive display of band Structures, densities of states, vibrational spectra allows to measure properties in the graph and pinpoint effects down to their atomic origin.
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- Threefold Increase in the Young’s Modulus of Graphite Negative Electrode during Lithium Intercalation
- Interfacial oxygen and nitrogen induced dipole formation and vacancy passivation for increased effective work functions in TiN/HfO₂ gate stacks
- Effect of Impurity and Alloying Elements on Zirconium (Zr) Grain Boundary Strength and Iodine Adsorption, Dissociation, and Diffusion from First-Principles Computations
- Ab initio thermodynamics of oxide surfaces: O₂ on Fe₂O₃ (0001)
- Toughening of a bonded interface
- Adhesion and adhesive transfer at aluminum/diamond interfaces: A first-principles study
- Atomic structure determination of the 3C -SiC(001) c(4×2) surface reconstruction: Experiment and theory
- Surface Reconstruction of Si(001)
- A DFT Study of CoMoS and NiMoS Catalysts: from Nano-Crystallite Morphology to Selective Hydrodesulfurization
- Acidity of Amorphous Silica-Alumina: From Coordination Promotion of Lewis Sites to Proton Transfer