3 papers
physics.chem-ph2020
Prediction of the Existence of LiCH, a Carbene-like Organometallic Molecule
Jason M. Montgomery, Ezra Alexander, David A. Mazziotti
Carbenes comprise a well-known class of organometallic compounds consisting of a neutral, divalent carbon and two unshared electrons. Carbenes can have singlet or triplet ground st…
physics.ed-ph2020
Maple's Quantum Chemistry Package in the Chemistry Classroom
Jason M. Montgomery, David A. Mazziotti
An introduction to the Quantum Chemistry Package (QCP), implemented in the computer algebra system Maple, is presented. The QCP combines sophisticated electronic structure methods…
physics.chem-ph2018
Strong Electron Correlation in Nitrogenase Cofactor, FeMoco
Jason M. Montgomery, David A. Mazziotti
FeMoco, MoFeSC, has been shown to be the active catalytic site for the reduction of nitrogen to ammonia in the nitrogenase protein. An understanding of its electronic struc…