A first principles study of wurtzite-structure MnO

A first principles study on organic molecules encapsulated BN nanotubes

A First Principles Theory of Nuclear Magnetic Resonance J-Coupling in solid-state systems

A first-order magnetic phase transition near 15 K with novel magnetic-field-induced effects in Er5Si3

A First-Passage Kinetic Monte Carlo Algorithm for Complex Diffusion-Reaction Systems

A first-principles approach to electrical transport in atomic-scale nanostructures

A First-Principles Approach to Insulators in Finite Electric Fields

A first-principles characterization of the structure and electronic structure of $α$-S and Rh-S chalcogenides

A first-principles comparison of the electronic properties of MgC_{y}Ni_{3} and ZnC_{y}Ni_{3} alloys

A First-Principles Investigation of Phonon Softenings and Lattice Instabilities in the Shape-Memory System Ni$_{2}$MnGa

A first-principles investigation on the effects of magnetism on the Bain transformation of $α$-phase FeNi systems

A First-principles Prediction of Two-Dimensional Superconductivity in Pristine B2C Single layer

A First-Principles Study of Defects and Adatoms in Silicon Carbide Honeycomb Structures

A first-principles study of helium storage in oxides and at oxide--iron interfaces

A first-principles study of MgB2 (0001) surfaces

A first-principles study of oxygen vacancy pinning of domain walls in PbTiO3

A First-Principles Study of the Electronic Reconstructions of LaAlO3/SrTiO3 Heterointerfaces and Their Variants

A first-principles study of the electronic structure and stability of Be(BH4)2

A first-principles study of the structure and lattice dielectric response of CaCu{3}Ti{4}O{12}

A First-Principles Study of Zinc Oxide Honeycomb Structures