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Journal of Chemical Theory and Computation|August 14, 2019
Development of an Advanced Force Field for Water Using Variational Energy Decomposition AnalysisAkshaya K Das, Lars Urban, Itai Leven, et al.Chemical Science|June 24, 2021
Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO<sub>2</sub> reduction catalystsYuezhi Mao, Matthias Loipersberger, Kareesa J Kron, et al.Journal of the American Chemical Society|June 24, 2022
Templating Bicarbonate in the Second Coordination Sphere Enhances Electrochemical CO<sub>2</sub> Reduction Catalyzed by Iron PorphyrinsJeffrey S Derrick, Matthias Loipersberger, Sepand K Nistanaki, et al.Journal of the American Chemical Society|April 29, 2021
Controlled Single-Electron Transfer via Metal-Ligand Cooperativity Drives Divergent Nickel-Electrocatalyzed Radical PathwaysAnna Wuttig, Jeffrey S Derrick, Matthias Loipersberger, et al.Journal of Chemical Theory and Computation|January 21, 2025
Second-Generation Energy Decomposition Analysis of Intermolecular Interaction Energies from the Second-Order Mo̷ller-Plesset Theory: An Extensible, Orthogonal Formulation with Useful Basis Set Convergence for All TermsZhenling Wang, Kevin Ikeda, Hengyuan Shen, et al.The Journal of Physical Chemistry. A|October 18, 2019
Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and Complexes between CO<sub>2</sub><sup>-</sup>· and Pyridine and ImidazoleMatthias Loipersberger, Joonho Lee, Yuezhi Mao, et al.ACS Nano|August 8, 2024
Precursor Chemistry of Lead Bromide Perovskite NanocrystalsJakob C Dahl, Ethan B Curling, Matthias Loipersberger, et al.Chemical Science|April 24, 2026
Origins of the selectivity of late transition metals of Group 9 and Group 10 for oxidative addition of C-H <i>vs.</i> C-Cl bondsYehao Qiu, Alistair J Sterling, Kevin K Ikeda, et al.Annual Review of Physical Chemistry|February 27, 2021
From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition AnalysisYuezhi Mao, Matthias Loipersberger, Paul R Horn, et al.Journal of the American Chemical Society|November 18, 2020
Metal-Ligand Cooperativity via Exchange Coupling Promotes Iron- Catalyzed Electrochemical CO<sub>2</sub> Reduction at Low OverpotentialsJeffrey S Derrick, Matthias Loipersberger, Ruchira Chatterjee, et al.Pageof 3