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QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, a...

A new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented. It allows Hartree−Fock (HF), density functional (DF) and post-HF energy, and HF and DF gradient calcu...

Metal halides perovskites, such as hybrid organic-inorganic CH3NH3PbI3, are newcomer optoelectronic materials that have attracted enormous attention as solution-deposited absorbing layers in solar cells with power conver...

Electrocatalysis plays a central role in clean energy conversion, enabling a number of sustainable processes for future technologies. This review discusses design strategies for state-of-the-art heterogeneous electrocata...

Current research into semiconductor clusters is focused on the properties of quantum dots—fragments of semiconductor consisting of hundreds to many thousands of atoms—with the bulk bonding geometry and with surface s...

Materias / palabras clave: Graphene; Condensed matter physics; Quantum Hall effect; Physics; Electron; Landau quantization; Quantum point contact; Materials science; Quantum well; Quantum mechanics; Laser

Since the classical molecular dynamics simulator LAMMPS was released as an open source code in 2004, it has become a widely-used tool for particle-based modeling of materials at length scales ranging from atomic to mesos...

Novel physical phenomena can emerge in low-dimensional nanomaterials. Bulk MoS(2), a prototypical metal dichalcogenide, is an indirect bandgap semiconductor with negligible photoluminescence. When the MoS(2) crystal is t...

A novel electroluminescent device is constructed using organic materials as the emitting elements. The diode has a double-layer structure of organic thin films, prepared by vapor deposition. Efficient injection of holes ...

We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the o...

Abstract This article provides a comprehensive review of current research activities that concentrate on one‐dimensional (1D) nanostructures—wires, rods, belts, and tubes—whose lateral dimensions fall anywhere in t...

Materias / palabras clave: Graphene; Physics; Theoretical physics; Nanotechnology; Engineering physics; Quantum mechanics; Materials science

Topological insulators are electronic materials that have a bulk band gap like an ordinary insulator but have protected conducting states on their edge or surface. These states are possible due to the combination of spin...

There are few phenomena in condensed matter physics that are defined only by the fundamental constants and do not depend on material parameters. Examples are the resistivity quantum, h/e2 (h is Planck's constant and e th...

Adsorptive separation is very important in industry. Generally, the process uses porous solid materials such as zeolites, activated carbons, or silica gels as adsorbents. With an ever increasing need for a more efficient...

Materias / palabras clave: Ab initio; Hamiltonian (control theory); Basis set; Plane wave; Statistical physics; Ab initio quantum chemistry methods; Density functional theory; Electronic structure; Phonon; Degrees of freedom (physics and chemistry...

Topological insulators are new states of quantum matter which cannot be adiabatically connected to conventional insulators and semiconductors. They are characterized by a full insulating gap in the bulk and gapless edge ...