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Ab Initio Flexible Force Field for Metal-Organic Frameworks Using Dummy Model Coordination Bonds

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Thermodynamic free energy

In thermodynamics, the thermodynamic free energy is one of the state functions of a thermodynamic system (the others being internal energy, enthalpy, entropy, etc.). The change in the free energy is the maximum amount of work that the system can perform in a process at constant temperature, and its sign indicates whether the process is thermodynamically favorable or forbidden. Since free energy usually contains potential energy, it is not absolute but depends on the choice of a zero point.

Deformation (engineering)

In engineering, deformation refers to the change in size or shape of an object. Displacements are the absolute change in position of a point on the object. Deflection is the relative change in external displacements on an object. Strain is the relative internal change in shape of an infinitesimally small cube of material and can be expressed as a non-dimensional change in length or angle of distortion of the cube. Strains are related to the forces acting on the cube, which are known as stress, by a stress-strain curve.

Web framework

A web framework (WF) or web application framework (WAF) is a software framework that is designed to support the development of web applications including web services, web resources, and web APIs. Web frameworks provide a standard way to build and deploy web applications on the World Wide Web. Web frameworks aim to automate the overhead associated with common activities performed in web development. For example, many web frameworks provide libraries for database access, templating frameworks, and session management, and they often promote code reuse.

Post-transition metal

The metallic elements in the periodic table located between the transition metals to their left and the chemically weak nonmetallic metalloids to their right have received many names in the literature, such as post-transition metals, poor metals, other metals, p-block metals and chemically weak metals. The most common name, post-transition metals, is generally used in this article. Physically, these metals are soft (or brittle), have poor mechanical strength, and usually have melting points lower than those of the transition metals.

Spring Framework

The Spring Framework is an application framework and inversion of control container for the Java platform. The framework's core features can be used by any Java application, but there are extensions for building web applications on top of the Java EE (Enterprise Edition) platform. The framework does not impose any specific programming model.. The framework has become popular in the Java community as an addition to the Enterprise JavaBeans (EJB) model. The Spring Framework is open source.

Electronic band structure

In solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energy levels that electrons may have within it, as well as the ranges of energy that they may not have (called band gaps or forbidden bands). Band theory derives these bands and band gaps by examining the allowed quantum mechanical wave functions for an electron in a large, periodic lattice of atoms or molecules.

Density of states

In solid-state physics and condensed matter physics, the density of states (DOS) of a system describes the number of modes per unit frequency range. The density of states is defined as , where is the number of states in the system of volume whose energies lie in the range from to . It is mathematically represented as a distribution by a probability density function, and it is generally an average over the space and time domains of the various states occupied by the system.

Properties of water

Water () is a polar inorganic compound that is at room temperature a tasteless and odorless liquid, which is nearly colorless apart from an inherent hint of blue. It is by far the most studied chemical compound and is described as the "universal solvent" and the "solvent of life". It is the most abundant substance on the surface of Earth and the only common substance to exist as a solid, liquid, and gas on Earth's surface. It is also the third most abundant molecule in the universe (behind molecular hydrogen and carbon monoxide).

Least developed countries

The least developed countries (LDCs) are developing countries listed by the United Nations that exhibit the lowest indicators of socioeconomic development. The concept of LDCs originated in the late 1960s and the first group of LDCs was listed by the UN in its resolution 2768 (XXVI) on 18 November 1971. A country is classified among the Least Developed Countries if it meets three criteria: Poverty – adjustable criterion based on Gross national income (GNI) per capita averaged over three years.

Single crystal

In materials science, a single crystal (or single-crystal solid or monocrystalline solid) is a material in which the crystal lattice of the entire sample is continuous and unbroken to the edges of the sample, with no grain boundaries. The absence of the defects associated with grain boundaries can give monocrystals unique properties, particularly mechanical, optical and electrical, which can also be anisotropic, depending on the type of crystallographic structure.