Computational Chemistry Open Access Journals

Computational chemistry is one of the important domains of modern-day research, which has a wide spectrum of applications in the practice. Theoretical and computational approaches of chemical sciences have opened up a new dimension of research through which we have not only been able to correlate any physico-chemical experimental properties in terms of computational descriptors but we can also predict new models. Computational chemistry can be defined simply as “the use of computers to aid chemical inquiry.” Under the heading of computational chemistry, a wide range of research domains exist, but it includes mainly: • molecular mechanics (classical Newtonian physics) • molecular dynamics • semi-empirical molecular orbital theory • ab initio molecular orbital theory • density functional theory • quantitative structure-activity relationships • graphical representation of structures/propertiesFrom the quantum physics, the theory of chemistry emerges. To turn the theory into any prediction, a lot of computation is required. Computation’s ability to make accurate predictions of experimental measurements is a good test of the validity of a theory. Computational chemistry has a spectrum of applications. It can provide a way of obtaining information that would be very difficult, expensive, or time-consuming to obtain experimentally otherwise. Through computational chemistry, we can study a system’s behavior at high temperature and pressure. Different structural aspects at atomic scale can also be predicted in terms of computational descriptors

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