Frank Neese

140PUBLICATIONS
309CO-AUTHORS
Computational chemistryTheoretical quantum chemistryOptical properties of materialsNumerical solution of differential and integral equationsMetal cluster chemistry
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Publications (140)

|Sep 09, 2026
Fully internally contracted multi-reference configuration interaction methods as efficient tools for the calculation of exchange couplings in organic biradicals.

|Jun 29, 2026
Local Energy Decomposition of Intramolecular Interactions: The CovaLED Approach and Its Application to Molecular Recognition in Biomolecular Assemblies.

|Mar 31, 2026
Electron Transfer and Exchange Interactions in Mixed-Valence Radical Anions, Radical Cations, and Neutral Diradicals Derived from Bridged Bis-Triarylmethyl Systems.

Leon Euringer, Michael Franz, Marco Holzapfel

|Mar 27, 2026
Efficient implementation of analytical Raman intensities.

Petra Pikulová, Frank Neese

|Mar 19, 2026
A Structurally Authenticated Closed-Shell Iron(IV) Oxo Ferryl Complex: Synthesis, Properties, and Reactivity.

Weiqing Mao, Zihan Zhang, Martin Keilwerth

|Mar 19, 2026
Revisiting NHC-Metal Bonding: π-Donation in Mid- to High-Valent Iron Nitrido Complexes Stabilizes the Fe(VI) Oxidation State.

Zihan Zhang, Weiqing Mao, Haowei Chen

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Frequent Collaborators

29 joint publications

Giovanni Bistoni

14 joint publications

Dimitrios A Pantazis

14 joint publications

Ahmet Altun

13 joint publications

Serena DeBeer