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Journal of Chemical Theory and Computation|January 11, 2020
Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular PropertiesMatthias Loipersberger, Yuezhi Mao, Martin Head-GordonThe Journal of Physical Chemistry Letters|December 15, 2021
Regularized Second-Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Computational CostJames Shee, Matthias Loipersberger, Adam Rettig, et al.Inorganic Chemistry|April 22, 2022
Deciphering Distinct Overpotential-Dependent Pathways for Electrochemical CO<sub>2</sub> Reduction Catalyzed by an Iron-Terpyridine ComplexMatthias Loipersberger, Jeffrey S Derrick, Christopher J Chang, et al.Journal of Chemical Theory and Computation|December 14, 2016
Two New Methods To Generate Internal Coordinates for Molecular Wave Packet Dynamics in Reduced DimensionsJulius P P Zauleck, Sebastian Thallmair, Matthias Loipersberger, et al.Journal of Chemical Theory and Computation|August 12, 2021
Exploring the Limits of Second- and Third-Order Møller-Plesset Perturbation Theories for Noncovalent Interactions: Revisiting MP2.5 and Assessing the Importance of Regularization and Reference OrbitalsMatthias Loipersberger, Luke W Bertels, Joonho Lee, et al.The Journal of Chemical Physics|July 9, 2021
Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuitionJames Shee, Matthias Loipersberger, Diptarka Hait, et al.Journal of the American Chemical Society|January 5, 2021
Mechanistic Insights into Co and Fe Quaterpyridine-Based CO<sub>2</sub> Reduction Catalysts: Metal-Ligand Orbital Interaction as the Key Driving Force for Distinct PathwaysMatthias Loipersberger, Delmar G A Cabral, Daniel B K Chu, et al.Angewandte Chemie (International Ed. in English)|March 9, 2022
Revisiting the Bonding Model for Gold(I) Species: The Importance of Pauli Repulsion Revealed in a Gold(I)-Cyclobutadiene ComplexZeng Rong Wong, Tim K Schramm, Matthias Loipersberger, et al.Physical Chemistry Chemical Physics : PCCP|June 9, 2020
Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitalsYuezhi Mao, Daniel S Levine, Matthias Loipersberger, et al.Inorganic Chemistry|May 28, 2020
Computational Study of an Iron(II) Polypyridine Electrocatalyst for CO<sub>2</sub> Reduction: Key Roles for Intramolecular Interactions in CO<sub>2</sub> Binding and Proton TransferMatthias Loipersberger, David Z Zee, Julien A Panetier, et al.Pageof 3