44 citations · 185 across the 9 of their papers we have counts for
4 papers · 1 filter
Elucidating the molecular orbital dependence of the total electronic energy in multireference problems
Jan-Niklas Boyn, David A. Mazziotti
The accurate resolution of the chemical properties of strongly correlated systems, such as biradicals, requires the use of electronic structure theories that account for both multi…
Interplay of Electronic and Geometric Structure Tunes Organic Biradical Character in Bimetallic Tetrathiafulvalene Tetrathiolate Complexes
Jan-Niklas Boyn, Lauren E. McNamara, John S. Anderson +1
The synthesis and design of organic biradicals with tunable singlet-triplet gaps has become the subject of significant research interest, owing to their possible photochemical appl…
Comparison of Density-Matrix Corrections to Density Functional Theory
Daniel Gibney, Jan-Niklas Boyn, David A. Mazziotti
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To ad…
Density Functional Theory Transformed into a One-electron Reduced Density Matrix Functional Theory for the Capture of Static Correlation
Daniel Gibney, Jan-Niklas Boyn, David A. Mazziotti
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated syst…