Lessons




Scipy Optimization for Chemistry

in Lessons
#computational chemistry
In this post, we explore how useful Scipy's optimization routines are for chemistry applications.



Searching for a Reliable Density Functional for Molecule–Environment Interactions, Found B97M-V/def2-mTZVP

in Lessons
#publication
I announce a publication I worked on about low cost density functional theory methods, and use it as motiviation to study various "cheats" in quantum chemistry calculations.



Modeling the Conformational Preference of the Lignocellulose Interface and Its Interaction with Weak Acids

in Lessons
#publication
I announce a recent publication I worked on which examines the interactions between the sugar and lignin components of lignocellulose and offer some praise of the OpenBabel toolkit.



Taking Advantage of a Systematic Energy Non-linearity Error in Density Functional Theory for the Calculation of Electronic Energy Levels

in Lessons
#publication
I give an overview of a recent publication I worked on which presents a low-cost method to compute electron affinities, ionization potentials, and excitation energies.



Lennard Jones Potential

in Lessons
#computational chemistry
The Lennard-Jones potential is a well studied model potential describing the interaction of molecules. In this post, I will explore parameterizing the Lennard-Jones potential using Quantum Chemistry calculations.