Latest

• GW electronic structure calculations of cobalt defects in ZnO
• Electron paramagnetic resonance and theoretical study of gallium vacancy in β-Ga2O3
• Optically Driven Ultrafast Magnetic Order Transitions in Two-Dimensional Ferrimagnetic MXenes
• An adaptive design approach for defects distribution modeling in materials from first-principle calculations
• A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations
• Exploring charge density distribution and electronic properties of hybrid organic-germanium layers
• Self-consistent potential correction for charged periodic systems
• Electronic Properties and Charge Transfer of Topologically Protected States in Hybrid Bismuthene Layers
• Intrinsic defects of GaSe
• Inartificial Two-Dimensional Ge4Se9 Janus Structures with Appropriate Direct Band Gaps and Intrinsic Polarization Boosted Charge Separation for Photocatalytic Water Splitting
• DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
• Electronic Properties of Defective MoS2 Monolayers Subject to Mechanical Deformations: A First‐Principles Approach
• Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties