In computational chemistry, there are several reputable journals where researchers can publish their work. Here are some of the top journals in this field: Journal of Chemical Theory and Computation…
Image credit: ionicon Chemical ionization mass spectrometry (CI-MS) is a technique used to analyze the mass and structure of molecules by generating ions through chemical reactions rather than through direct…
Ion-molecule Collision Reactions in Gas-Phase In mass spectrometry, ion-molecule reactions refer to the chemical reactions that take place between charged ions and neutral molecules within the gas phase of the…
Intel Core i3, 12100 quad-core CPU, 16 GB RAM, 240 GB SSD storage (Under 25000 INR or ~350 USD) Requirements Select your components: Decide what type of components you want…
Ab initio calculations, which are quantum mechanical calculations performed without any experimentally determined input, require significant computational power. Ab initio calculations are called a Hartree-Fock (HF) calculation, where the primary…
Density function theory (DFT) has been a popular method for electronic structure calculations in computational chemistry. B3LYP is frequently used as a DFT functional for organic molecules because DFT…