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RESUMEN - Química Computacional

Computational chemistry utilizes computer simulations to solve chemical problems by calculating the structures and properties of molecules and solids through various methods, including molecular mechanics and quantum methods. It plays a crucial role in drug design, understanding chemical properties, predicting molecular structures, and aiding in compound synthesis. The methods range from approximate to highly accurate, with ab initio methods relying solely on quantum mechanics and empirical methods incorporating additional parameters.

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13 views1 page

RESUMEN - Química Computacional

Computational chemistry utilizes computer simulations to solve chemical problems by calculating the structures and properties of molecules and solids through various methods, including molecular mechanics and quantum methods. It plays a crucial role in drug design, understanding chemical properties, predicting molecular structures, and aiding in compound synthesis. The methods range from approximate to highly accurate, with ab initio methods relying solely on quantum mechanics and empirical methods incorporating additional parameters.

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fausto
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SUMMARY: MAIN IDEAS

Computational chemistry

Computational chemistry is a branch of chemistry that uses computer simulation to assist


in solving chemical problems. It uses methods of theoretical chemistry, incorporated into
efficient computer programs, to calculate the structures and properties of molecules and
solids. The methods used cover both static and dynamic situations. In all cases, the
computer time and other resources (such as memory and disk space) increase rapidly with
the size of the system being studied. Computational chemistry methods range from very
approximate to highly accurate; the latter are usually feasible for small systems only. The
methods used to study the structure can be classified into:
1. Classical or molecular mechanics (MM) methods: They only analyze down to
atomic detail
2. Quantum Methods (QM): Analyze down to the electronic level of detail. The most
common are:
a. Ab initio methods, (first principles)
b. Semi-empirical methods, which introduce a greater number of
approximations and parameters.
The term “theoretical chemistry” may be defined as a mathematical description of
chemistry, whereas “computational chemistry” is usually used when a mathematical
method is sufficiently well developed that it can be automated for implementation on a
computer. Some of the most important fields of application within computational chemistry
are:
 Computational approaches to design molecules that interact in specific ways with
other molecules (e.g., drug design and catalysis).
 Identifying correlations between chemical structures and properties (see
quantitative structure–property relationship (QSPR) and quantitative structure–
activity relationship (QSAR)).
 The prediction of the molecular structure of molecules by the use of the simulation
of forces, to find stationary points on the energy surface as the position of the
nuclei is varied.
 Computational approaches to help in the efficient synthesis of compounds.

Ab initio methods are based entirely on quantum mechanics and basic physical constants.
Other methods are called empirical or semi-empirical because they use additional
empirical parameters.

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