“Nature Is Written In The Language Of Mathematics.”
– Galileo Galilei
Articles
Hartree Fock method: A simple explanation
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
Getting Started With Molecular Dynamics Simulation
Molecular Dynamics (MD) simulation is one of the most effective computational tools and has numerous applications in physics, chemistry, biochemistry, and materials science. However, proper employing of MD without understanding its theoretical backgrounds is arduous, if not impossible. This article explains some of the most essential molecular dynamics simulation concepts in a nutshell and without
what does the computational or in silico term mean in experimental sciences?
In experimental sciences, computational or in silico methods are a set of techniques for estimating features of atomic/molecular systems by modelling their structure or predicting atomic/molecular processes by simulating them on a computer. Nowadays, computational methods are extensively used in experimental sciences and form various branches like computational chemistry, computational physics, computational biology, and etc.