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MC-PDFT

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer

Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

Quantum Chemical Calculations Predict the Diphenyl Diuranium Compound [PhUUPh] To Have a Stable ¹Ag Ground State

Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst

Abby Pavlicek Chosen as Quad Summer Undergraduate Research Scholar by Hoeft Family Research Fund

Congrats to Abby Pavlicek for being selected as a Quad Summer Undergraduate Research Scholar with the Hoeft Family Research Fund! Abby’s work for the upcoming summer will focus on “Investigating…

Redox Pairs of Diiron and Iron–Cobalt Complexes with High-Spin Ground States

Can Multiconfigurational Self-Consistent Field Theory and Density Functional Theory Correctly Predict the Ground State of Metal–Metal-Bonded Complexes?

State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound