Computational chemistry

It is my distinct honour and privilege to welcome you to the Journal of Theoretical and Computational Science.

The Journal of Theoretical and Computational Science aims to spread knowledge and promote discussion through the publication of peer-reviewed, high quality research papers on all topics related to Modern Scientific Techniques. The open access journal is published by Longdom Publishing who hosts open access peer-reviewed journals as well as organizes conferences that hosts the work of researchers in a manner that exemplifies the highest standards in research integrity.

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, groups of molecules, and solids. It is necessary because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials.

Examples of such properties are structure (i.e., the expected positions of the constituent atoms), absolute and relative (interaction) energies, electronic charge density distributions, dipoles and higher multipole moments, vibrational frequencies, reactivity, or other spectroscopic quantities, and cross sections for collision with other particles. 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.

We always encourage your research works under the scope of our Journal of Theoretical and Computational Science.

With regards,

Clara Young

Managing Editor

Journal of Theoretical and Computational Science

WhatsApp: +3225889658