Computational Hydrogen Notebook
09 May 2017 | | Contributor(s):: Martin Hunt, Alejandro Strachan
Solve the ground state for the hydrogen atom computationally using four gaussian functions as the basis set. You can change the width of each gaussian and explore how the description changes. Compare the energy and wave function with the exact solution.
CHM 696 Lecture 4: Hydrogen Bonds and Other Directional Motifs/Encoded Self-Assembly
07 Mar 2011 | | Contributor(s):: Alexander Wei
CHM 696 Lecture 1: Molecular Recognition of Non-Spherical Ions/Hydrogen Bonding
22 Feb 2011 | | Contributor(s):: Alexander Wei
Molecular recognition of non-spherical ions: cations, anions, and chiral molecules;Hydrogen Bonding in molecular recognition
Small Molecules in Intense Lasers via Time-Dependent Density Functional Theory
24 Jul 2009 | | Contributor(s):: Marcela Meza, Daniel Lee Whitenack, Adam Wasserman
Simulate the behavior of a hydrogen molecule when illuminated by an intense laser field.