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Presently, Iron is produced from iron ores by using carbon from coal. The production process is consisting of many stages. The involvement of multi-stages needs high capital investments, large-scale equipments, and produ...

Mid-infrared (mid-IR) optical spectroscopy of molecules is of large interest in physics, chemistry, and biology. However, probing nanometric volumes of molecules is challenging because of the strong mismatch of their mid...

We present a molecular dynamics study of the liquid and plastic crystalline phases of CCl 3Br. We investigated the short-range orientational order using a recently developed classification method and we found that both p...

Strong coupling between light and molecular matter is currently attracting interest both in chemistry and physics, in the fast-growing field of molecular polaritonics. The large near-field enhancement of the electric fie...

We report on a reversible structural phase transition of a two-dimensional system that can be locally induced by an external electric field. Two different structural configurations may coexist within a CO monolayer on Cu...

La química y la física son disciplinas científicas que abarcan un conjunto específico de teorías, cada una de ellas con sus propios conceptos y leyes. Aunque ambas disciplinas mantienen un estrecho contacto en vario...

Neutron star crusts are studied using a classical molecular dynamics model developed for heavy-ion reactions. After the model is shown to produce a plethora of the so-called pasta shapes, a series of techniques borrowed ...

This study is dedicated to the Austrian physicist Edmund Weiss (1884–1932) and his time as assistant at the Institute of Physics of the German University in Prague in 1906–1914. Particular attention is paid to his 19...

Finite quantum many fermion systems are essential for our current understanding of Nature. They are at the core of molecular, atomic, and nuclear physics. In recent years, the application of information and complexity me...

In the last decades, research and development of microfluidics have made extraordinary progress, since they have revolutionized the biological and chemical fields as a backbone of lab-on-a-chip systems. Further advancem...

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...

BACKGROUND: The Avogadro project has developed an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related are...

Evaluation of the electrostatic properties of biomolecules has become a standard practice in molecular biophysics. Foremost among the models used to elucidate the electrostatic potential is the Poisson-Boltzmann equation...

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...

Correlation consistent and augmented correlation consistent basis sets have been determined for the second row atoms aluminum through argon. The methodology, originally developed for the first row atoms [T. H. Dunning, J...

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...

Subjects / keywords: Atom (system on chip); Multipole expansion; Charge density; Charge (physics); Atomic physics; Molecule; Atoms in molecules; Point particle; Atomic charge; Transferability; Chemistry; Molecular physics

Subjects / keywords: Chemistry; Dielectric; Ab initio; Electric field; Polarization (electrochemistry); Electrostatics; Wave function; Ab initio quantum chemistry methods; Chemical physics; Solvent; Solvent effects; Molecular physics

The 6-31G* and 6-31G** basis sets previously introduced for first-row atoms have been extended through the second-row of the periodic table. Equilibrium geometries for one-heavy-atom hydrides calculated for the two-basis...

Generalized gradient approximations (GGA's) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang have developed a GGA based on real-space c...

Gaussian basis sets of quadruple zeta valence quality for Rb-Rn are presented, as well as bases of split valence and triple zeta valence quality for H-Rn. The latter were obtained by (partly) modifying bases developed pr...

It is shown that the free energy of a volume V of an isotropic system of nonuniform composition or density is given by : NV∫V [f0(c)+κ(▿c)2]dV, where NV is the number of molecules per unit volume, ▿c the compositi...

Abstract The optical constants of amorphous Ge are determined for the photon energies from 0.08 to 1.6 eV. From 0.08 to 0.5 eV, the absorption is due to k ‐conserving transitions of holes between the valence bands as i...

By exploiting the extremely large effective cross sections ( ${10}^{\ensuremath{-}17}--{10}^{\ensuremath{-}16}{\mathrm{cm}}^{2}/\mathrm{molecule}$) available from surface-enhanced Raman scattering (SERS), we achieved the...