Welcome to my website!
I am a Quantum Chemist, a Postdoctoral Associate at Virginia Tech. I am working on quantum chemistry, software development, and machine learning projects in chemistry.
Computational Chemistry
Computational chemistry is a branch of chemistry that uses computer simulations and algorithms to solve chemical problems and predict the behavior of molecules and chemical reactions. By applying quantum mechanical principles, thermodynamics, and statistical mechanics, computational chemists create models to study the properties and interactions of atoms, molecules, and consequently materials.
Extended Koopmans’s Theorem
Koopmans’s Theorem states that the ionization energy (IE) of a molecule, the energy required to remove an electron from a neutral molecule, is approximately equal to the negative of the energy of the highest occupied molecular orbital (HOMO) in the Hartree-Fock approximation. This theorem assumes that the molecular orbitals do not change when an electron is removed, meaning that the electron correlation and relaxation effects of the remaining electrons are neglected. The Extended Koopmans’s Theorem (EKT) accounts for some of the limitations of the original theorem by considering electron correlation and orbital relaxation effects (read more).
QCArchive
Coming soon!
Machine learning and deep learning in chemistry
Coming soon!
Reza Hemmati 