The research interests of the Furche group span quantum chemistry from formal electronic structure theory through software development to applications together with experimental groups. Recent directions include random phase approximation methods, nonadiabatic molecular dynamics, and properties of f-element compounds with unconventional electronic structure. Filipp Furche is a core contributor and co-founder of the Turbomole project.

Publications:

“A DFT perspective on organometallic lanthanide chemistry” Ahmadreza Rajabi, Robin Grotjahn, Dmitrij Rappoport, and Filipp Furche Dalton Transactions 2024, 53, 410–417. DOI: 10.1039/D3DT03221C.

“A 9.2-GHz clock transition in a Lu(II) molecular spin qubit arising from a 3,467-MHz hyperfine interaction” Krishnendu Kundu, Jessica R. K. White, Samuel A. Moehring, Jason M. Yu, Joseph W. Ziller, Filipp Furche, William J. Evans, and Stephen Hill Nature Chemistry 2022, 14, 392–397. DOI: 10.1038/s41557-022-00894-4.

“Synthesis of Crystallographically Characterizable Bis(cyclopentadienyl) Sc(II) Complexes: (C₅H₂tBu₃)₂Sc and {[C₅H₃(SiMe₃)₂]₂ScI}¹⁻” Joshua D. Queen, Lauren M. Anderson-Sanchez, Cary R. Stennett, Ahmadreza Rajabi, Joseph W. Ziller, Filipp Furche, and William J. Evans Journal of the American Chemical Society 2024, 146, 3279. DOI: 10.1021/jacs.3c11922.

“The Divergent Reduction Chemistry of Ln(II) Bis(terphenylthiolate) Complexes, Ln(SArⁱPr₆)₂, Leads to KLn(μ-SArⁱPr₆)₂, C–H Bond Activation Products, and Two-Electron Reduction Reactivity.” Makayla R. Luevano, Cary R. Stennett, Eric Ma, Joseph W. Ziller, Filipp Furche, and William J. Evans Journal of the American Chemical Society 2025, 147, 34249–34255. DOI: 10.1021/jacs.5c14054.

“Redox Studies of the Scandium Metallocene (C₅H₂ᵗBu₃)₂ScII Lead to a Terminal Side-On (N═N)²– Complex: [(C₅H₂ᵗBu₃)₂ScIII(η²-N₂)]–.” Joshua D. Queen, Ahmadreza Rajabi, Joseph W. Ziller, Filipp Furche, and William B. Evans Journal of the American Chemical Society 2025, 147, 12138–12149. DOI: 10.1021/jacs.5c00607.

“Linear Inverse Sandwich Complexes of Tetraanionic Benzene Stabilized by Covalent δ-Bonding with Late Lanthanides.” K. Randall McClain, Alexandre H. Vincent, Ahmadreza Rajabi, Danh X. Ngo, Katie R. Meihaus, Filipp Furche, Benjamin G. Harvey, and Jeffrey R. Long Journal of the American Chemical Society 2024, 146 (47), 32708–32716. DOI: 10.1021/jacs.4c12278.

“Theoretical Characterization of Bis(pentaisopropylcyclopentadienyl) Rare-Earth Metallocenes.” Ahmadreza Rajabi, Dang Khoa Nguyen, Robin Grotjahn, and Filipp Furche Inorganic Chemistry 2025, 64 (19), 13799–13807. DOI: 10.1021/acs.inorgchem.5c00081.

“Four-electron oxidation and one-electron reduction of the bis(terphenylthiolate) U(II) complex, U(SArⁱPr₆)₂ [ArⁱPr₆ = C₆H₃-2,6-(C₆H₂-2,4,6-ⁱPr₃)₂].” Joshua D. Queen, Eric Ma, Ahmadreza Rajabi, Joseph W. Ziller, Filipp Furche, and William J. Evans Chemical Communications 2025, 61, 10319–10322. DOI: 10.1039/D5CC02284C.

“A Linear Metallocene of Sc(II) Supported by [C₅Me₄(SiMe₂ᵗBu)]¹– Ligands.” Joseph Q. Nguyen, Ahmadreza Rajabi, Anthony J. Wang, Joseph W. Ziller, Filipp Furche, and William J. Evans Journal of the American Chemical Society 2025, 147 (25), 21357–21362. DOI: 10.1021/jacs.5c07237.

“Mechanism of the Non‑Kasha Fluorescence in Pyrene.” Sourav Majumdar, Robin Grotjahn, Ahmadreza Rajabi, Bibo Feng, Luke Nambi Mohanam, Gabriel S. Phun, Nicolas Lutfi, Mohammad Khan, Dmitrij Rappoport, and Filipp Furche Journal of Computational Chemistry 2025, 46 (3), e70040. DOI: 10.1002/jcc.70040.

“Dinitrogen reduction chemistry with scandium provides a complex with two side-on (N═N)²– ligands bound to one metal: (C₅Me₅)Sc[(µ-η²:η²-N₂)Sc(C₅Me₅)₂]₂.” Joshua D. Queen, Ahmadreza Rajabi, Quinn E. Goudzwaard, Qiong Yuan, Dang Khoa Nguyen, Joseph W. Ziller, Filipp Furche, Zhenfeng Xi, and William J. Evans Chemical Science 2024, 15, 16069–16078. DOI: 10.1039/D4SC03977G.

“Flash Communication: A Sc(II) Pentamethylcyclopentadienyl Complex Is Isolable as an Isocyanide Adduct, Cp*₂Sc(CNC₆H₃-2,6-Me₂)₂, by Dinitrogen Elimination.” Joshua D. Queen, Quinn E. Goudzwaard, Ahmadreza Rajabi, Joseph W. Ziller, Filipp Furche, and William J. Evans Organometallics 2025, 44 (24), 2852–2856. DOI: 10.1021/acs.organomet.5c00431.

“Dispersion size-consistency.” Brian D. Nguyen, Devin J. Hernandez, Emmanuel V. Flores, and Filipp Furche Electronic Structure 2022, 4 (1), 014003. DOI: 10.1088/2516-1075/ac495b.