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Improved optoelectronic properties in CdSexTe1−x through controlled composition and short-range order



Hydrogen adsorption property of Na-decorated boron monolayer: A first principles investigation



Probing alkylsilane molecular structure on amorphous silica surfaces by sum frequency generation vibrational spectroscopy: First-principles calculations.



Atomistic Models of Nanosystems



First principles investigations of the structural, elastic, electronic, vibrational and thermodynamic properties of hexagonal XAl2O4 (X?=?Cd, Ca and Sr)



Thermal Expansion and Other Thermodynamic Properties of α2-Ti3Al and γ-TiAl Intermetallic Phases from First Principles Methods



Room temperature ferromagnetism in ball milled Cu-doped ZnO nanocrystallines: an experimental and first-principles DFT studies



Mutagenesis computer experiments in pentameric ligand-gated ion channels: the role of simulation tools with different resolution



Computational Design of the Rare-Earth Reduced Permanent Magnets


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10.1103/PhysRevLett.122.225701

Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference.



First principles calculations of the adsorption and migration behaviors of N atoms on the H-terminated diamond (0 0 1) surface


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