| 1 |
Active-Space Pair Two-Electron Reduced Density Matrix Theory for Strong Correlation
Head-Marsden K, Mazziotti DA
Journal of Physical Chemistry A, 124(23), 4848, 2020 |
| 2 |
Prediction of the Existence of LiCH: A Carbene-like Organometallic Molecule
Montgomery JM, Alexander E, Mazziotti DA
Journal of Physical Chemistry A, 124(46), 9562, 2020 |
| 3 |
Strong Electron Correlation in Nitrogenase Cofactor, FeMoco
Montgomery JM, Mazziotti DA
Journal of Physical Chemistry A, 122(22), 4988, 2018 |
| 4 |
Analytical nuclear derivatives for the parametric two-electron reduced density matrix method
Valentine AJS, Mazziotti DA
Chemical Physics Letters, 685, 300, 2017 |
| 5 |
Orbitals, Occupation Numbers, and Band Structure of Short One-Dimensional Cadmium Telluride Polymers
Valentine AJS, Talapin DV, Mazziotti DA
Journal of Physical Chemistry A, 121(16), 3142, 2017 |
| 6 |
Static and Dynamic Electron Correlation in the Ligand Noninnocent Oxidation of Nickel Dithiolates
Schlimgen AW, Mazziotti DA
Journal of Physical Chemistry A, 121(48), 9377, 2017 |
| 7 |
Molecule-Optimized Basis Sets and Hamiltonians for Accelerated Electronic Structure Calculations of Atoms and Molecules
Gidofalvi G, Mazziotti DA
Journal of Physical Chemistry A, 118(2), 495, 2014 |
| 8 |
Modulating the Electronic Structure of Chromophores by Chemical Substituents for Efficient Energy Transfer: Application to Fluorone
Sand AM, Liu C, Valentine AJS, Mazziotti DA
Journal of Physical Chemistry A, 118(31), 6085, 2014 |
| 9 |
Relative Energies and Geometries of the cis- and trans-HO3 Radicals from the Parametric 2-Electron Density Matrix Method
Hoy EP, Schwerdtfeger CA, Mazziotti DA
Journal of Physical Chemistry A, 117(8), 1817, 2013 |
| 10 |
Theoretical Prediction of the Structures and Energies of Olympicene and its Isomers
Valentine AJS, Mazziotti DA
Journal of Physical Chemistry A, 117(39), 9746, 2013 |
