Molecular Dynamics (MD) simulation is one of the most useful computational tools and has numerous applications in physics, chemistry, biochemistry, and materials science. However, proper employing of molecular dynamics without understanding its theoretical backgrounds is arduous, if not impossible. This article explains some of the primary and essential molecular dynamics concepts in a nutshell and without mind-boggling mathematical equations. If you want to begin learning MD simulation or improve your knowledge of its underlying concepts, then this article is for you. Read More

If you are interested in learning computational chemistry, you cannot ignore the Hartree-Fock theory. Although researchers rarely use the HF method directly in their studies nowadays, it is the basis for almost all electronic structure methods. The HF method is the practical approach for solving quantum mechanics problems, and when it comes to describing the electronic structure of atoms and molecules, there is no substitute for quantum mechanics. However, comprehending the HF theory is a tough challenge, and its difficulty convinces many novice computational chemists to skip it. If truth be told, I had been doing so for some time, but then I realised that the theory would haunt me whenever I tried to learn a new topic in computational chemistry. Read More

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