Frank Neese

Chemistry Max Planck Institute for Chemical Energy Conversion 
"Frank Neese"
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Shafei R, Hamano A, Gourlaouen C, et al. (2023) Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes. The Journal of Chemical Physics. 159
Hall KR, Joseph C, Ayuso-Fernández I, et al. (2023) A Conserved Second Sphere Residue Tunes Copper Site Reactivity in Lytic Polysaccharide Monooxygenases. Journal of the American Chemical Society
Pang Y, Nöthling N, Leutzsch M, et al. (2023) Synthesis and isolation of a triplet bismuthinidene with a quenched magnetic response. Science (New York, N.Y.). eadg2833
Izsák R, Ivanov AV, Blunt NS, et al. (2023) Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations. Journal of Chemical Theory and Computation
Teale AM, Helgaker T, Savin A, et al. (2022) DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp
Moseley DH, Liu Z, Bone AN, et al. (2022) Comprehensive Studies of Magnetic Transitions and Spin-Phonon Couplings in the Tetrahedral Cobalt Complex Co(AsPh)I. Inorganic Chemistry
Tarrago M, Ye S, Neese F. (2022) Electronic structure analysis of electrochemical CO reduction by iron-porphyrins reveals basic requirements for design of catalysts bearing non-innocent ligands. Chemical Science. 13: 10029-10047
Izsák R, Riplinger C, Blunt NS, et al. (2022) Quantum computing in pharma: A multilayer embedding approach for near future applications. Journal of Computational Chemistry
Bhattacharjee S, Isegawa M, Garcia-Ratés M, et al. (2022) Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches. Journal of Chemical Theory and Computation. 18: 1619-1632
Chatterjee S, Harden I, Bistoni G, et al. (2022) A Combined Spectroscopic and Computational Study on the Mechanism of Iron-Catalyzed Aminofunctionalization of Olefins Using Hydroxylamine Derived N-O Reagent as the "Amino" Source and "Oxidant". Journal of the American Chemical Society
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