1,223 datasets found

Hematite as promising photoanode for solar water splitting suffers from severe bulk and surface charge recombination. This work describes that a protonation−annealing treatment...

Magnet/superconductor hybrids (MSHs) hold the promise to host emergent topological superconducting phases. Both one-dimensional (1D) and two-dimensional (2D) magnetic systems in...

The design of novel cathode materials for Li-ion batteries requires accurate first-principles predictions of structural, electronic, and magnetic properties as well as...

Biomolecular simulations are computationally expensive. This limits their application in drug or protein design and related fields. Several methods have been developed to...

Folding of villin miniprotein was studied by parallel tempering metadynamics driven by machine learning. To obtain a training set for machine learning, we generated a large...

Accurate descriptions of intermolecular interactions are of great importance in simulations of molecular liquids. We present an electronic structure method that combines the...

The morphology, interfacial bonding energetics and charge transfer of Ni clusters and nanoparticles on slightly-reduced CeO2-x(111) surfaces at 100 to 300 K have been studied...

Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and...

MXenes represent one of the largest class of 2D materials with promising applications in many fields and their properties tunable by the surface group composition. Raman...

Super-resolution microscopy has become a powerful tool to investigate the internal structure of complex colloidal and polymeric systems, such as microgels, at the nanometer...

We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO₃ and homovalent Ni-substituted LaFeO₃ (LaFe₀.₇₅Ni₀.₂₅O₃), using first-principles...

Charge equilibration (Qeq) methods can estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a small...

We introduce turboMagnon, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate spin-wave spectra in...

Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of siliceous networks can be generated by computer-aided...

We investigate the synergy occurring in photocatalytic water splitting between the metal-organic framework MIL-125-NH2 and two co-catalysts, namely NiO and Ni2P, by calculating...

High-strength metal alloys achieve their performance via careful control of precipitates and solutes. The nucleation, growth, and kinetics of precipitation, and the resulting...

The electron QM7 (eQM7) dataset is created with the purpose of training and validating polarizable (machine learning) force fields on non-equilibrium configurations of small...

Koopmans' spectral functionals aim to describe simultaneously ground state properties and charged excitations of atoms, molecules, nanostructures and periodic crystals. This is...

High nickel content in LiNixCoyMnzO2 (NCM, x ≥ 0.8, x + y + z = 1) layered cathode material allows high energy density in lithium-ion batteries (LIBs). However, Ni-rich NCM...

Pyrene is one of the most widely investigated aromatic hydrocarbons due to its unique optical and electronic properties. Hence, pyrene-based ligands have been investigated for...