Joint publications relevant to the RTG

Joint publications relevant to the RTG

1. Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes?
   P. Zobel, A. Kruse, O. Baig, S. Lochbrunner, S. Bokarev, O. Kuehn, L. González, O. S. Bokareva, Chem. Sci. 2023, DOI: 10.1039/D2SC05839A.
    
2. Janus-type dual emission of a Cyclometalated Iron(III) complex.
   J. Steube, A. Kruse, O. S. Bokareva, T. Reuter, S. Demeshko, R. Schoch, M. A. Argüello Cordero, A. Krishna, S. Hohloch, F. Meyer, K. Heinze, O. Kühn, S. Lochbrunner, M. Bauer, Nature Chem. 2023, DOI: 10.1038/s41557-023-01137-w.
    
3. Scalable and selective deuteration of (hetero)arenes.
   W. Li, J. Rabeah, F. Bourriquen, D. Yang, C. Kreyenschulte, N. Rockstroh, H. Lund, S. Bartling, A.-E. Surkus, K. Junge, A. Brückner, A. Lei, M. Beller, Nature Chem., 2022, 334–341.
    
4. Molecular Catalysts for Reductive Homocoupling of CO2 towards C2+ Compounds.
   H. Liang, T. Beweries, R. Francke, M. Beller, Angew. Chem. Int. Ed. 2022, e202200723.
    
5. Catalytic and mechanistic studies of a highly active and E-selective Co(II) PNNH pincer catalyst system for transfer-semihydrogenation of internal alkynes.
    D. Decker, Z. Wei, J. Rabeah, H.-J. Drexler, A. Brückner, H. Jiao, T. Beweries, Inorg. Chem. Front. 2022, 9, 761-770.
    
6. An active constraint approach to identify essential spectral information in noisy data.
   M. Sawall, C. Ruckebusch, M. Beese, R. Francke, A. Prudlik, K. Neymeyr, Anal. Chim. Acta 2022, 1233, 340448.
    
7. Model-based signal tracking in the quantitative analysis of time series of NMR spectra.
   D. Meinhardt, H. Schröder, J. Hellwig, E. Steimers, A. Friebel, T. Beweries, M. Sawall, E. von Harbou, K. Neymeyr, J. Magn. Reson. 2022, 339, 107212.
    
8. Synthesis, coordination chemistry and mechanistic study of PN type phosphaalkene based Rh(I) complexes.
   P. Gupta, T. Täufer, J.-E. Siewert, H.-J. Drexler, F. Reiß, J. Pospech, T. Beweries, C. Hering-Junghans, Inorg. Chem. 2022, 61, 11639-11650.
    
9. Photophysical and Electrochemical Properties of Pyrimidopteridine-based Organic Photoredox Catalysts.
   T. Täufer, M. A. Argüello Cordero, A. Petrosyan, A.-E. Surkus, S. Lochbrunner, J. Pospech, ChemPhotoChem 2021, 5, 999-1003.
    
10. Distinct photodynamics of κ-N and κ-C pseudoisomeric iron(II) complexes.
    P. Dierks, A. Kruse, O. S. Bokareva, M. J. Al-Marri, J. Kalmbach, M. Baltrun, A. Neuba, R. Schoch, S. Hohloch, K. Heinze, M. Seitz, O. Kühn, S. Lochbrunner, M. Bauer, Chem. Comm. 2021, 57, 6640-6643.
     
11. Two-photon, visible light water splitting at a molecular ruthenium complex.
    J. Schneidewind, M. A. Argüello Cordero, H. Junge, S. Lochbrunner, M. Beller, Energy Environ. Sci. 2021, 14, 4427-4436.
     
12. Mechanistic insights into dehydrocoupling of amine boranes using dinuclear zirconocene complexes.
    K. Lindenau, N. Jannsen, M. Rippke, H. Al Hamwi, C. Selle, H. J. Drexler, A. Spannenberg, M. Sawall, K. Neymeyr, D. Heller, F. Reiß, T. Beweries, Catal. Sci. Technol. 2021, 11, 4034-4050.
     
13. Photoisomerization of a P-based diradical: Ultrafast dynamics through a conical intersection.
    T. Völzer, H. Beer, A. Schulz, S. Lochbrunner, J. Bresien, Phys. Chem. Chem. Phys. 2021, 23, 7434-7441.
     
14. Insights into the translational and rotational dynamics of cations and anions in Protic Ionic Liquids by means of NMR Fast-Field-Cycling Relaxometry.
    R. Ludwig, V. Overbeck, H. Schröder, A.-M. Bonsa, K. Neymeyr, Phys. Chem. Chem. Phys. 2021, 23, 2663-2675.
     
15. Towards operando IR‐ and UV‐vis‐Spectro‐Electrochemistry: A Comprehensive Matrix Factorisation Study on Sensitive and Transient Molybdenum and Tungsten Mono‐ Dithiolene Complexes,
    B. J. Elvers, M. Sawall, E. Oberem, K. Heckenberger, R. Ludwig, K. Neymeyr, C. Schulzke, V. Krewald, C. Fischer, Chem. Methods 2021, 1, 22-35.
     
16. Cobalt Single-Atom Catalysts with High Stability for Selective Dehydrogenation of Formic Acid.
    X. Li, A.-E. Surkus, J. Rabeah, M. Anwar, S. Dastigir, H. Junge, A. Brückner, M. Beller, Angew. Chem. Int. Ed. 2020, 59, 15849-15854.
     
17. Ground- and Excited-State Properties of Iron(II) Complexes Linked to Organic Chromophores.
    P. Dierks, A. Päpcke, O. S. Bokareva, B. Altenburger, T. Reuter, K. Heinze, O. Kühn, S. Lochbrunner, M. Bauer, Inorg. Chem. 2020, 59, 14746-14761.
     
18. Facile Synthesis of a Stable Side-on Phosphinyne Complex by Redox Driven Intramolecular Cyclisation,
    H. Lange, H. Schröder, E. Oberem, A. Villinger, J. Rabeah, R. Ludwig, K. Neymeyr, W. W. Seidel, Chem. Eur. J. 2020, 26, 11492-11502.
     
19. Probing relaxation models by means of fast field-cycling relaxometry, NMR spectroscopy and molecular dynamics simulations: Detailed insight in the translational and rotational dynamics of a protic ionic liquid.
    V. Overbeck, B. Golub, H. Schröder, A. Appelhagen, D. Paschek, K. Neymeyr, R. Ludwig, J. Mol. Liq. 2020, 319, 114207.
     
20. Transferring photocatalytic CO2 reduction mediated by Cu(N^N)(P^P)+ complexes from organic solvents into ionic liquid media.
    P.A. Forero Cortés, M. Marx, N.G. Moustakas, F. Brunner, C.E. Housecroft, E.C. Constable, H. Junge, M. Beller, J. Strunk, Green Chem. 2020, 22, 4541-4549.
     
21. Practical Catalytic Cleavage of C(sp3 )−C(sp3 ) Bonds in Amines.
    W. Li, W. Liu, D. Leonard, J. Rabeah, K. Junge, A. Brückner, M. Beller, Angew. Chem. Int. Ed. 2019, 131, 10803- 10807.
     
22. Light-driven proton reduction with in situ supported copper nanoparticles.
    S. Kreft, M. Sonneck, H. Junge, A. Päpcke, A. Kammer, C. Kreyenschulte, S. Lochbrunner, S. Wohlrab, M. Beller, Int. J. Hydrogen Energy. 2019, 44, 31892-31901.
     
23. A Selective Earth-Abundant System for Carbon Dioxide Reduction: Comparing Photo- and Electrocatalytic Processes.
    C. Steinlechner, A. F. Roesel, E. Oberem, A. Paepcke, N. Rockstroh, F. Gloaguen, S. Lochbrunner, R. Ludwig, A. Spannenberg, H. Junge, R. Francke, M. Beller, ACS Catal. 2019, 9, 2091−2100.
     
24. Mechanistic Insights into the Electrochemical Reduction of CO2 Catalyzed by Iron Cyclopentadienone Complexes.
    E. Oberem, A. F. Roesel, A. Rosas-Hernández, T. Kull, S. Fischer, A. Spannenberg, H. Junge, M. Beller, R. Ludwig, M. Roemelt, R. Francke, Organometallics 2019, 38, 1236-1247.
     
25. A chemical reaction controlled by light-activated molecular switches based on heterocyclopentanediyls.
    J. Bresien, T. Kroeger-Badge, S. Lochbrunner, D. Michalik, H. Müller, A. Schulz, E. Zander, Chem. Sci. 2019, 10, 3486-3493.
     
26. Effective quenching and excited-state relaxation of a Cu(I) photosensitizer addressed by time-resolved spectroscopy and TDDFT calculations.
    A. Friedrich, O. S. Bokareva, S.-P. Luo, H. Junge, M. Beller, O. Kühn, S. Lochbrunner, Chem. Phys. 2018, 515, 557-563.
     
27. Low-Temperature Hydrogenation of Carbon Dioxide to Methanol with a Homogeneous Cobalt Catalyst.
    J. Schneidewind, R. Adam, W. Baumann, R. Jackstell, M. Beller, Angew. Chem. Int. Ed. 2017, 56, 1890-1893.
     
28. A Stable Manganese Pincer Catalyst for the Selective Dehydrogenation of Methanol,
    M. Andérez-Fernández, L. K. Vogt, S. Fischer, W. Zhou, H. Jiao, M. Garbe, S. Elangovan, K. Junge, H. Junge, R. Ludwig, M. Beller, Angew. Chem. Int. Ed. 2017, 56, 2, 559–562.
     
29. Cyclopentadienone Iron Complexes as Efficient and Selective Catalysts for the Electroreduction of CO2 to CO.
    A. Rosas-Hernández, H. Junge, M. Beller, M. Roemelt, R. Francke, Catal. Sci. Technol. 2017, 7, 459-465.
     
30. Light to Hydrogen: Photocatalytic Hydrogen Generation from Water with MolecularlyDefined Iron Complexes.
    H. Junge, N. Rockstroh, S. Fischer, A. Brückner, R. Ludwig, S. Lochbrunner, O. Kühn, M. Beller, Inorganics 2017, 5, 1-21.
     
31. Chemical Tuning and Absorption Properties of Iridium Photosensitizers for Photocatalytic Applications.
    O. Bokareva, T. Möhle, A. Neubauer, S. Bokarev, S. Lochbrunner, O. Kühn, Inorganics 2017, 5, 23.
     
32. Selective Catalytic Hydrogenations of Nitriles, Ketones and Aldehydes by Well-Defined Manganese Pincer Complexes.
     S. Elangovan, C. Topf, S. Fischer, H. Jiao, A. Spannenberg, W. Baumann, R. Ludwig, K. Junge, M. Beller, J. Am. Chem. Soc. 2016, 138, 8809–8814.
     
33. Selective catalytic two-step process for ethylene glycol from carbon monoxide.
    K. Dong, S. Elangovan, R. Rui, A. Spannenberg, R. Jackstell, K. Junge, Y. Li, M. Beller, Nature Commun. 2016, 7, 12075.
     
34. Highly active and selective photochemical reduction of CO2 to CO using molecular-defined cyclopentadienone iron complexes.
    A. Rosas-Hernandez, P. G. Alsabeh, E. Barsch, H. Junge, R. Ludwig, M. Beller, Chem. Commun. 2016, 52, 8393-8396.
     
35. Ultrafast excited state dynamics of iridium (III) complexes and their changes upon immobilisation onto titanium dioxide layers.
    S. Tschierlei, A. Neubauer, N. Rockstroh, M. Karnahl, P. Schwarzbach, H. Junge, M. Beller, S. Lochbrunner, Phys. Chem. Chem. Phys. 2016, 18, 10682-10687.
     
36. Mechanistic Study of Photocatalytic Hydrogen Generation with Simple Iron Carbonyls as Water Reduction Catalysts.
    S. Fischer, O. S. Bokareva, E. Barsch, S. I. Bokarev, O. Kühn, R. Ludwig, ChemCatChem 2016, 8, 404-411.
     
37. Mapping Long-Lived Dark States in Copper Porphyrin Nanostructures.
    H. Hartmann, I. Barke, A. Friedrich, P.-A. Plötz, O. S. Bokareva, M. Bahrami, K. Oldenburg, J. A. A. W. Elemans, R. Irsig, K.-H. Meiwes-Broer, O. Kühn, S. Lochbrunner, S. Speller, J. Phys. Chem. C 2016, 120, 16977-16984.
     
38. Solar Hydrogen Production by Plasmonic Au-TiO2 Catalysts: Impact of Synthesis Protocol and TiO2 Phase on Charge Transfer Efficiency and H2 Evolution Rates.
    J. B. Priebe, J. Radnik, A. J. J. Lennox, M.-M. Pohl, M. Karnahl, D. Hollmann, K. Grabow, U. Bentrup, H. Junge, M. Beller, A. Brückner, ACS Catal. 2015, 5, 2137−2148.
     
39. A Model of a Closed Cycle of Water Splitting using ansa-Titanocene(III/IV) Triflate Complexes.
    C. Godemann, D. Hollmann, M. Kessler, H. Jiao, A. Spannenberg, A. Brückner, T. Beweries, J. Am. Chem. Soc. 2015, 137, 16187-16195.
     
40. Highly selective visible light-induced Ti-O bond splitting in an ansa-titanocene dihydroxido complex.
    C. Godemann, L. Dura, D. Hollmann, K. Grabow, U. Bentrup, H. Jiao, A. Schulz, A. Brückner, T. Beweries, Chem. Commun. 2015, 51, 3065-3068.
     
41. Titanocene(III) complexes with 2-phosphinoaryloxide ligands for the catalytic dehydrogenation of dimethylamine borane.
    M. Klahn, D. Hollmann, A. Spannenberg, A. Brückner, T. Beweries, Dalton Trans. 2015, 44, 12103-12111.
     
42. Cyclic Group 15 Radical Cations.
    A. Brückner, A. Hinz, J. B. Priebe, A. Schulz, A. Villinger, Angew. Chem. Int. Ed. 2015, 54, 7426-7430.
     
43. Electron and Energy-Transfer Processes in a Photocatalytic System Based on an Ir(III)- Photosensitizer and an Iron Catalyst.
    A. Neubauer, G. Grell, A. Friedrich, S. Bokarev, P. Schwarzbach, F. Gärtner, A.-E. Surkus, H. Junge, M. Beller, O. Kühn, S. Lochbrunner, J. Phys. Chem. Lett. 2014, 5, 1355-1360.
     
44. Base-Free Non-Noble Metal Catalyzed Hydrogen Generation from Formic Acid – Scope and Mechanistic Insights.
    D. Mellmann, E. Barsch, M. Bauer, K. Grabow, A. Boddien, A. Kammer, P. Sponholz, U. Bentrup, R. Jackstell, H. Junge, G. Laurenczy, R. Ludwig, M. Beller, Chem. Eur. J. 2014, 20, 13589–13602.
     
45. Synthesis and characterisation of bridged titanocene oxido complexes and its reactions with water.
    C. Godemann, E. Barsch, A. Spannenberg, R. Ludwig, T. Beweries, Eur. J. Inorg. Chem. 2014, 2014, 4068-4072.
     
46. Hydrogen Production by Water Reduction with Cp*2Ti(OTf): Identifying Elemental Mechanistic Steps by combined in situ FTIR and in situ EPR Spectroscopy supported by DFT calculations.
    D. Hollmann, K. Grabow, H. Jiao, M. Kessler, A. Spannenberg, T. Beweries, U. Bentrup, A. Brückner, Chem. Eur. J. 2013, 19, 13705-13713.
     
47. Photo-assisted Ti−O activation in a decamethyltitanocene dihydroxido complex – Insights into the elemental steps of water splitting.
    M. Kessler, S. Schüler, D. Hollmann, M. Klahn, T. Beweries, A. Spannenberg, A. Brückner, U. Rosenthal, Angew. Chem. Int. Ed. 2012, 51, 6272-6275.
     
48. [P(-NTer)]2: A High Temperature Stable Biradicaloid.
    T. Beweries, R. Kuzora, U. Rosenthal, A. Schulz, A. Villinger, Angew. Chem. Int. Ed. 2011, 50, 8974-8978.
     
49. Efficient Dehydrogenation of Formic Acid Using an Iron Catalyst.
    A. Boddien, D. Mellmann, F. Gaertner, R. Jackstell, H. Junge, P. J. Dyson, G. Laurenczy, R. Ludwig, M. Beller, Science, 2011, 333, 1733-1736.
     
50. Insights into the Mechanism of Photocatalytic Water Reduction by DFT-Supported In situ EPR/Raman-Spectroscopy.
    D. Hollmann, F. Gärtner, R. Ludwig, E. Barsch, H. Junge, M. Blug, S. Hoch, M. Beller, A. Brückner, Angew. Chem. Int. Ed. 2011, 50, 10246-10250.
     

Individual publications relevant to the RTG

Individual publications relevant to the RTG

1. TEMPO-Modified Polymethacrylates as Mediators in Electrosynthesis - Influence of the Molecular Weight on Redox Properties and Electrocatalytic Activity.
   A. Prudlik, N. Mohebbati, L. Hildebrandt, A. Heck, L. Nuhn, R. Francke, Chem. Eur. J. 2023, 29, e202202730.
    
2. On the accuracy of orbital based multi-level approaches for closed-shell transition metal chemistry.
    Z. Amanollahi, L. Lampe, M. Bensberg, J. Neugebauer, M. Feldt, Phys. Chem. Chem. Phys. 2023, 25, 4635–4648.
    
3. 2D/1D MoS2/TiO2 Heterostructure Photocatalyst with a Switchable CO2 Reduction Product.
   A. Hezam, K. Alkanad, M.A. Bajiri, J. Strunk, Q.A. Drmosh, N.A. Zaqri, N.K. Lokanath, Small Methods 2023, 7, 2201103.
    
4. Supported Titanium Oxide Species as Photocatalysts in 2-Propanol Oxidation: Linking Selectivity to Structural and Electronic Properties.
   M. Lang, M. Klahn, J. Strunk, Appl. Surf. Sci. 2023, 611, 155623.
    
5. Revisiting Reduction of CO2 to Oxalate with First-Row Transition Metals: Irreproducibility, Ambiguous Analysis, and Conflicting Reactivity.
   M. Marx, H. Frauendorf, A. Spannenberg, H. Neumann, M. Beller, JACS Au 2022, 2, 731-744.
    
6. Photo-mediated Hydro- and Deuterodecarboxylation of Pharmaceutically Relevant and Natural Aliphatic Carboxylic Acid.
   T. Mayer, S. Brandt, T. Täufer, J. Rabeah, J. Pospech, J. Org. Chem. 2022, doi.org/10.1021/acs.joc.2c01664.
    
7. Pyrimidopteridine-catalyzed Photo-mediated Hydroacetoxylation.
   A. Petrosyan, L. Zach, T. Mayer, T. Täufer, J. Rabeah, J. Pospech, Chem. Eur. J. 2022, 28, e202201761.
    
8. A Photoreactive Iron(II) Complex Luminophore.
   W. Leis, M. A. Argüello Cordero, S. Lochbrunner, H. Schubert, A. Berkefeld, J. Am. Chem. Soc. 2022,144, 1169-1173.
    
9. In situ electron paramagnetic resonance spectroscopy for catalysis.
   S. A. Bonke, T. Risse, A. Schnegg, A. Brückner, Nature Rev. Methods Primers, 2021, 1, Article No. 33 (https://doi.org/10.1038/s43586-021-00031-4).
    
10. Reversible hydrogenation of carbon dioxide to formic acid using a Mn-pincer complex in the presence of lysine.
    D. Wei, R. Sang, P. Sponholz, H. Junge, M. Beller, Nature Energy, 2022, 7, 438-447.
     
11. Supported vanadium oxide as photocatalyst in the liquid phase: Dissolution studies and selective laser excitation.
    B. Kortewille, O. Pfingsten, G. Bacher, J. Strunk, ChemPhotoChem 2022, 6, e20210012.
     
12. Oxalate production via oxidation of ascorbate rather than reduction of carbon dioxide.
    F. Khamespanah, M. Marx, D. B. Crochet, U. R. Pokharel, F. R. Fronczek, A. W. Maverick, M. Beller, Nature Commun. 2021, 12, 1997.
     
13. An amino acid based system for CO2 capture and catalytic utilization to produce formats.
    D. Wei, H. Junge, M. Beller, Chem. Sci. 2021, 12, 6020-6024.
     
14. Fluence-dependent dynamics of localized excited species in monolayer versus bulk MoS2.
    T. Völzer, F. Fennel, T. Korn, S. Lochbrunner, Phys. Rev. B 2021, 103, 045423.
     
15. On the Area of Feasible Solutions for rank-deficient problems: I. Introduction of a generalized concept.
    M. Sawall, K. Neymeyr, J. Chemom. 2021, 23, e3316.
     
16. Cycloadditions with a Stable Charge-Separated Cyclobutadiene-type Amido-Substituted Silicon Ring Compound.
    J. Keuter, A. Hepp, C. G. Daniliuc, M. Feldt, F. Lips, Angew. Chem. Int. Ed. 2021, 60, 21761-21766.
     
17. 1-Zirconacyclobuta-2,3-dienes: Synthesis of organometallic analogs of elusive 1,2- cyclobutadiene, unprecedented intramolecular C-H activation, and reactivity studies.
    X. Shi, S. Li, M. Reiß, A. Spannenberg, T. Holtrichter-Rößmann, F. Reiß, T. Beweries, Chem. Sci. 2021, 12, 16074-16084.
     
18. Aza-diphospha-indane-1,3-diyls: A class of resonance-stabilized biradicals.
    J. Bresien, D. Michalik, A. Schulz, A. Villinger, E. Zander, Angew. Chem. Int. Ed. 2021, 60, 1507-1512.
     
19. Electrochemical Generation of Hypervalent Bromine(III) Compounds.
    I. Sokolovs, N. Mohebbati, R. Francke, E. Suna, Angew. Chem. Int. Ed. 2021, 60, 15832-15837.
     
20. Pyrimidopteridine-catalyzed Hydroamination of Stilbenes with primary Amines: A dual Photoredox and Hydrogen Atom Transfer Catalyst.
    T. Täufer, R. Hauptmann, F. El-Hage, T. S. Mayer, H. Jiao, J. Rabeah, J. Pospech, ACS Catal. 2021, 11, 4862−4869.
     
21. Construction of amorphous SiO2 modified -Bi2O3 porous hierarchical microspheres for photocatalytic antibiotics degradation.
    S. Ding, T. Dong, T. Peppel, N. Steinfeldt, J. Hu*, J. Strunk, J. Colloid Interface Sci. 2021, 607, 1717-1729.
     
22. Multivariate analysis of coupled operando EPR/XANES/ EXAFS/UV–vis/ATR–IR spectroscopy: A new dimension for mechanistic studies of catalytic gas-liquid phase reactions.
    J. Rabeah, V. Briois, S. Adomeit, C. La Fontaine, U. Bentrup, A. Brückner, Chem. Eur. J. 2020, 26, 7395 – 7404.
     
23. Revealing the initial steps in homogeneous photocatalysis by time-resolved spectroscopy.
    Päpcke, A. Friedrich, S. Lochbrunner, J. Phys.: Condens. Matter 2020, 32, 153001.
     
24. Multivariate curve resolutions methods and the design of experiments.
    M. Sawall, C. Kubis, H. Schröder, D. Meinhardt, D. Selent, R. Franke, A. Brächer, A. Börner, K. Neymeyr, J. Chemom. 2020, 34, e3159.
     
25. On the avoidance of crossing of singular values in the evolving factor analysis.
    K. Neymeyr, M. Sawall, Z. Rasouli, M. Maeder, J. Chemom. 2020, 34, e3217.
     
26. On the ambiguity underlying multivariate curve resolution methods.
    M. Sawall, H. Schröder, D. Meinhardt, K. Neymeyr, In Comprehensive Chemometrics: Chemical and Biochemical Data Analysis; Brown, S., Tauler, R., Walczak, B., Eds., Elsevier, 2020, 199- 231.
     
27. On the analysis of chromatographic biopharmaceutical data by curve resolution techniques in the framework of the area of feasible solutions.
    M. Sawall, M. Rüdt, J. Hubbuch, K. Neymeyr, J. Chromatogr. A 2020, 1627, 461420.
     
28. Salts of HCN-Cyanide-Aggregates: [CN(HCN)n]- (n = 2 - 3).
    K. Bläsing, J. Harloff, A. Schulz, P. Stoer, A. Stoffers, A. Villinger, Angew. Chem. Int. Ed. 2020, 59, 10508-10513.
     
29. Oxophosphonium–Alkyne Cycloaddition Reactions: Reversible Formation of 1,2- Oxaphosphetes and Six-membered Phosphorus Heterocycles.
    P. Löwe, M. Feldt, M. A. Wünsche, L. F. B. Wilm, F. Dielmann, J. Am. Chem. Soc. 2020 21, 9818-9826.
     
30. Energetics of Non-Heme Iron Reactivity: Can Ab Initio Calculations Provide the Right Answer?
    M. Feldt, C. Martin-Fernandez, J. N. Harvey, Phys. Chem. Chem. Phys. 2020, 22, 23908-23919.
     
31. Photo-Mediated Decarboxylative Giese-Type Reaction Using Organic Pyrimidopteridine Photoredox Catalysts.
    F. El-Hage, C. Schöll, J. Pospech, J. Org. Chem. 2020, 85, 13853−13867.
     
32. Palladium-catalyzed Synthesis of N,N-Dimethylanilines via Buchwald-Hartwig Amination of (Hetero)aryl triflates.
    T. Täufer, J. Pospech, J. Org. Chem. 2020, 85, 7097−7111.
     
33. 1-Titanacyclobuta-2,3-diene – an Elusive Four-membered Cyclic Allene.
    F. Reiß, M. Reiß, J. Bresien, A. Spannenberg, H. Jiao, W. Baumann, P. Arndt, T. Beweries, Chem. Sci. 2019, 10, 5319-5325.
     
34. Pyrimidopteridine N-Oxide Organic Photoredox Catalysts: Characterization, Application and Non-Covalent Interaction in Solid State.
    R. Hauptmann, A. Petrosyan, F. Fennel, M. A. Argüello Cordero, A.-E. Surkus, J. Pospech, Chem. Eur. J. 2019, 25, 4325−4329.
     
35. Ab Initio Calculations for Spin-Gaps of Non-Heme Iron Complexes.
    Q. M. Phung, C. Martin-Fernandez, J. N. Harvey, M. Feldt, J. Chem. Theory Comput. 2019 15, 4297-4304.
     
36. Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes.
    M. Feldt, Q. M. Phung, K. Pierloot, R. A. Mata, J. N. Harvey, J. Chem. Theory Comput. 2019 15, 922-937.
     
37. Judging the feasibility of TiO2 as photocatalyst for chemical energy conversion by quantitative reactivity determinants.
    M. Dilla, N.G. Moustakas, A.E. Becerikli, T. Peppel, A. Springer, R. Schlögl, J. Strunk, S. Ristig, Phys. Chem. Chem. Phys. 2019, 21, 13144- 13150.
     
38. On the set of solutions of the nonnegative matrix factorization problem.
    K. Neymeyr, M. Sawall, SIAM J. Matrix Anal. Appl. 2018, 39, 1049-1069.
     
39. Homogeneously Catalyzed Electroreduction of Carbon Dioxide – Methods, Mechanisms, and Catalysts.
    R. Francke, B. Schille, M. Roemelt, Chem. Rev. 2018, 118, 4631–4701.
     
40. On the Use of Polyelectrolytes and Polymediators in Organic Electrosynthesis.
    B. Schille, N. O. Giltzau, R. Francke, Angew. Chem. Int. Ed. 2018, 57, 422–426.
     
41. Heteroarene N-oxides as Source of Oxygen in Organic Synthesis.
    A. Petrosyan, R. Hauptmann, J. Pospech, Eur. J Org. Chem. 2018, 38, 5237−5252.
     
42. Group 15 Biradicals: Synthesis and Reactivity of Cyclobutane-1,3-diyl and Cyclopentane 1,3-diyl Analogues.
    A. Schulz, Dalton Trans. 2018, 47, 12827-12837, invited Frontier article.
     
43. Diferrate [Fe2(CO)6(μ-CO){μ-P(aryl)2}]- as Self-Assembling Iron/Phosphor-Based Catalyst for the Hydrogen Evolution Reaction in Photocatalytic Proton Reduction - Spectroscopic Insights.
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44. Tuned Range-separated Density Functional Theory and Dyson Orbital Formalism for Photoelectron Spectra.
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45. Hybrid Local Molecular Orbital: Molecular Orbital Calculations for Open Shell Systems.
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46. Modelling absorption and emission of a meso-aniline–BODIPY based dye with molecular mechanics.
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47. Towards Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC Approach.
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48. Atomic scale explanation of O2 activation at the Au-TiO2 interface.
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49. Fast Electron Transfer and •OH Formation: Key Features for High Activity in Visible-LightDriven Ozonation with C3N4 Catalysts.
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50. Strong van der Waals Adhesion of a Polymer Film on Rough Substrates.
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51. Photocatalytic CO2 reduction under continuous flow high-purity conditions: Quantitative evaluation of CH4 formation in the steady state.
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52. Metal-free Activation of Hydrogen, Carbon Dioxide and Ammonia by Open Shell Singlet Biradicaloid [P(µ-NTer)]2.
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53. Identification and exclusion of intermediates of photocatalytic CO2 reduction on TiO2 under conditions of highest purity.
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54. Selective alcohol oxidation by a copper – TEMPO catalyst: New mechanistic insights by simultaneously coupled operando EPR/UV-Vis/ATR-IR spectroscopy.
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55. Complementing Graphenes: 1D Interplanar Charge Transport in Polymeric Graphitic Carbon Nitrides.
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56. A Mixed Arsenic-Phosphorus Centered Biradicaloid.
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57. Tuned Range-Separated Density Functional Theory for Photocatalytic System for Water Splitting.
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58. Tunable Cyclopentane-1,3-diyls Generated by Insertion of Isonitriles into Diphosphadiazanediyls.
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59. Optimizing Electron Transfer Mediators Based on Arylimidazoles by Ring Fusion: Synthesis, Electrochemistry and Computational Analysis of 2-Aryl-1-methyl[9,10- d]phenanthroimidazoles.
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60. Effect of Sn surface states on the photocatalytic activity of anatase TiO2.
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