Molecular to atomic phase transition in hydrogen under high pressure

Exploring the Potential of Fulvalene Dimetals as Platforms for Molecular Solar Thermal Energy Storage: Computations, Syntheses, Structures, Kinetics, and Catalysis

Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water

Importance of Excitonic Effect in Charge Separation at Quantum-Dot/Organic Interface: First-Principles Many-Body Calculations

Thermodynamics and kinetics of three Mg-H-VN complexes in Mg:GaN from combined First-Principle and experimental study

Dependence of Water Dynamics on Molecular Adsorbates at Hydrophobic Surface: A First Principles Molecular Dynamics Study

Identification of the Local Sources of Paramagnetic Noise in Superconducting Qubit Devices Fabricated on alpha-Al2O3 Substrates Using Density-Functional Calculations

A Mechanism for TiO2 Formation on Stepped TiN(001) from First-Principles Calculations

Vibrationally induced center reconfiguration in co-doped GaN: Eu, Mg epitaxial layers: Local hydrogen migration vs. activation of non-radiative channels

Electron Beam Induced Migration of Hydrogen in Mg-doped GaN using Eu as a Prove