@article{33657,
  author       = {{Mirhosseini, Hossein and Tahmasbi, Hossein and Kuchana, Sai Ram and Ghasemi, Alireza and Kühne, Thomas}},
  issn         = {{0927-0256}},
  journal      = {{Computational Materials Science}},
  keywords     = {{Computational Mathematics, General Physics and Astronomy, Mechanics of Materials, General Materials Science, General Chemistry, General Computer Science}},
  publisher    = {{Elsevier BV}},
  title        = {{{An automated approach for developing neural network interatomic potentials with FLAME}}},
  doi          = {{10.1016/j.commatsci.2021.110567}},
  volume       = {{197}},
  year         = {{2021}},
}

@inproceedings{33654,
  author       = {{Balos, Vasileios and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas and Netz, Roland and Bonthuis, Douwe Jan and Kaliannan, Naveen and Loche, Philip and Kampfrath, Tobias and Sajadi, Mohsen}},
  booktitle    = {{Terahertz Emitters, Receivers, and Applications XII}},
  editor       = {{Razeghi, Manijeh and Baranov, Alexei N.}},
  publisher    = {{SPIE}},
  title        = {{{Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields}}},
  doi          = {{10.1117/12.2594143}},
  year         = {{2021}},
}

@article{33656,
  author       = {{Wang, Mengying and Ranjbar, Ahmad and Kühne, Thomas and Belosludov, Rodion V. and Kawazoe, Yoshiyuki and Liang, Yunye}},
  issn         = {{0008-6223}},
  journal      = {{Carbon}},
  keywords     = {{General Chemistry, General Materials Science}},
  pages        = {{370--378}},
  publisher    = {{Elsevier BV}},
  title        = {{{A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states}}},
  doi          = {{10.1016/j.carbon.2021.05.026}},
  volume       = {{181}},
  year         = {{2021}},
}

@article{33659,
  abstract     = {{<jats:title>Abstract</jats:title>
               <jats:p>We performed a virtual materials screening to identify promising topological materials for photocatalytic water splitting under visible light irradiation. Topological compounds were screened based on band gap, band edge energy, and thermodynamics stability criteria. In addition, topological types for our final candidates were computed based on electronic structures calculated usingthe hybrid density functional theory including exact Hartree–Fock exchange. Our final list contains materials which have band gaps between 1.0 and 2.7 eV in addition to band edge energies suitable for water oxidation and reduction. However, the topological types of these compounds calculated with the hybrid functional differ from those reported previously. To that end, we discuss the importance of computational methods for the calculation of atomic and electronic structures in materials screening processes.</jats:p>}},
  author       = {{Ranjbar, Ahmad and Mirhosseini, Hossein and Kühne, Thomas}},
  issn         = {{2515-7639}},
  journal      = {{Journal of Physics: Materials}},
  keywords     = {{Condensed Matter Physics, General Materials Science, Atomic and Molecular Physics, and Optics}},
  number       = {{1}},
  publisher    = {{IOP Publishing}},
  title        = {{{On topological materials as photocatalysts for water splitting by visible light}}},
  doi          = {{10.1088/2515-7639/ac363d}},
  volume       = {{5}},
  year         = {{2021}},
}

@article{33681,
  author       = {{da Silva, Marcos A.R. and Silva, Ingrid F. and Xue, Qi and Lo, Benedict T.W. and Tarakina, Nadezda V. and Nunes, Barbara N. and Adler, Peter and Sahoo, Sudhir K. and Bahnemann, Detlef W. and López-Salas, Nieves and Savateev, Aleksandr and Ribeiro, Caue and Kühne, Thomas and Antonietti, Markus and Teixeira, Ivo F.}},
  issn         = {{0926-3373}},
  journal      = {{Applied Catalysis B: Environmental}},
  keywords     = {{Process Chemistry and Technology, General Environmental Science, Catalysis}},
  publisher    = {{Elsevier BV}},
  title        = {{{Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst}}},
  doi          = {{10.1016/j.apcatb.2021.120965}},
  volume       = {{304}},
  year         = {{2021}},
}

@article{33675,
  abstract     = {{<jats:p>The influence of different polymer side chains on the vapor phase infiltration with TMA is investigated and supported by DFT-calculations.</jats:p>}},
  author       = {{Mai, Lukas and Maniar, Dina and Zysk, Frederik and Schöbel, Judith and Kühne, Thomas and Loos, Katja and Devi, Anjana}},
  issn         = {{1477-9226}},
  journal      = {{Dalton Transactions}},
  keywords     = {{Inorganic Chemistry}},
  number       = {{4}},
  pages        = {{1384--1394}},
  publisher    = {{Royal Society of Chemistry (RSC)}},
  title        = {{{Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum}}},
  doi          = {{10.1039/d1dt03753f}},
  volume       = {{51}},
  year         = {{2021}},
}

@article{35327,
  author       = {{Wortmann, Martin and Viertel, Klaus and Welle, Alexander and Keil, Waldemar and Frese, Natalie and Hachmann, Wiebke and Krieger, Philipp and Brikmann, Johannes and Schmidt, Claudia and Moritzer, Elmar and Hüsgen, Bruno}},
  issn         = {{0017-9310}},
  journal      = {{International Journal of Heat and Mass Transfer}},
  keywords     = {{Fluid Flow and Transfer Processes, Mechanical Engineering, Condensed Matter Physics}},
  publisher    = {{Elsevier BV}},
  title        = {{{Anomalous bulk diffusion of methylene diphenyl diisocyanate in silicone elastomer}}},
  doi          = {{10.1016/j.ijheatmasstransfer.2021.121536}},
  volume       = {{177}},
  year         = {{2021}},
}

@article{29189,
  author       = {{Rogge, Tim and Vogelsang, Christoph and Pollmeier, Pascal}},
  issn         = {{1431-2859}},
  journal      = {{Seminar}},
  pages        = {{91--105}},
  title        = {{{Wie erleben Lehramtsstudierende unterschiedliche Feedbacksituationen im Praxissemester? – Analysen auf Basis einer Interviewstudie zum Einsatz von Unterrichtsvideografien}}},
  volume       = {{4}},
  year         = {{2021}},
}

@article{41001,
  abstract     = {{For entropic reasons, the synthesis of macrocycles via olefin ring-closing metathesis (RCM) is impeded by competing acyclic diene metathesis (ADMET) oligomerization. With cationic molybdenum imido alkylidene N-heterocyclic carbene (NHC) complexes confined in tailored ordered mesoporous silica, RCM can be run with macrocyclization selectivities up to 98% and high substrate concentrations up to 0.1 M. Molecular dynamics simulations show that the high conversions are a direct result of the proximity between the surface-bound catalyst, proven by extended X-ray absorption spectroscopy, and the surface-located substrates. Back-diffusion of the macrocycles decreases with decreasing pore diameter of the silica and is responsible for the high macrocyclization efficiency. Also, Z-selectivity increases with decreasing pore diameter and increasing Tolman electronic parameter of the NHC. Running reactions at different concentrations allows for identifying the optimum substrate concentration for each material and substrate combination.}},
  author       = {{Ziegler, Felix and Kraus, Hamzeh and Benedikter, Mathis J. and Wang, Dongren and Bruckner, Johanna R. and Nowakowski, Michał and Weißer, Kilian and Solodenko, Helena and Schmitz, Guido and Bauer, Matthias and Hansen, Niels and Buchmeiser, Michael R.}},
  issn         = {{2155-5435}},
  journal      = {{ACS Catalysis}},
  keywords     = {{Catalysis, General Chemistry}},
  number       = {{18}},
  pages        = {{11570--11578}},
  publisher    = {{American Chemical Society (ACS)}},
  title        = {{{Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene <i>N</i>-Heterocyclic Carbene Complexes}}},
  doi          = {{10.1021/acscatal.1c03057}},
  volume       = {{11}},
  year         = {{2021}},
}

@article{40999,
  abstract     = {{Rh(I) NHC and Rh(III) Cp* NHC complexes (Cp*=pentamethylcyclopentadienyl, NHC=N-heterocyclic carbene=pyrid-2-ylimidazol-2-ylidene (Py−Im), thiophen-2-ylimidazol-2-ylidene) are presented. Selected catalysts were selectively immobilized inside the mesopores of SBA-15 with average pore diameters of 5.0 and 6.2 nm. Together with their homogenous progenitors, the immobilized catalysts were used in the hydrosilylation of terminal alkynes. For aromatic alkynes, both the neutral and cationic Rh(I) complexes showed excellent reactivity with exclusive formation of the β(E)-isomer. For aliphatic alkynes, however, selectivity of the Rh(I) complexes was low. By contrast, the neutral and cationic Rh(III) Cp* NHC complexes proved to be highly regio- and stereoselective catalysts, allowing for the formation of the thermodynamically less stable β-(Z)-vinylsilane isomers at room temperature. Notably, the SBA-15 immobilized Rh(I) catalysts, in which the pore walls provide an additional confinement, showed excellent β-(Z)-selectivity in the hydrosilylation of aliphatic alkynes, too. Also, in the case of 4-aminophenylacetylene, selective formation of the β(Z)-isomer was observed with a neutral SBA-15 supported Rh(III) Cp* NHC complex but not with its homogenous counterpart. These are the first examples of high β(Z)-selectivity in the hydrosilylation of alkynes by confinement generated upon immobilization inside mesoporous silica.}},
  author       = {{Panyam, Pradeep K. R. and Atwi, Boshra and Ziegler, Felix and Frey, Wolfgang and Nowakowski, Michał and Bauer, Matthias and Buchmeiser, Michael R.}},
  issn         = {{0947-6539}},
  journal      = {{Chemistry – A European Journal}},
  keywords     = {{General Chemistry, Catalysis, Organic Chemistry}},
  number       = {{68}},
  pages        = {{17220--17229}},
  publisher    = {{Wiley}},
  title        = {{{Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes}}},
  doi          = {{10.1002/chem.202103099}},
  volume       = {{27}},
  year         = {{2021}},
}

@article{41009,
  abstract     = {{Platinum hydride species catalyze a number of interesting organic reactions. However, their reactions typically involve the use of high loadings of noble metal and are difficult to recycle, making them somewhat unsustainable. We have synthesized surface-immobilized Pt–H species via oxidative addition of surface OH groups to Pt(PtBu3)2 (1), a rarely used immobilization technique in surface organometallic chemistry. The hydride species thus made were characterized by infrared, magic-angle spinning nuclear magnetic resonance, and X-ray absorption spectroscopies and catalyzed both olefin isomerization and cycloisomerization of a 1,6 enyne (5) with a high selectivity and low Pt loading.}},
  author       = {{Maier, Sarah and Cronin, Steve P. and Vu Dinh, Manh-Anh and Li, Zheng and Dyballa, Michael and Nowakowski, Michał and Bauer, Matthias and Estes, Deven P.}},
  issn         = {{0276-7333}},
  journal      = {{Organometallics}},
  keywords     = {{Inorganic Chemistry, Organic Chemistry, Physical and Theoretical Chemistry}},
  number       = {{11}},
  pages        = {{1751--1757}},
  publisher    = {{American Chemical Society (ACS)}},
  title        = {{{Immobilized Platinum Hydride Species as Catalysts for Olefin Isomerizations and Enyne Cycloisomerizations}}},
  doi          = {{10.1021/acs.organomet.1c00216}},
  volume       = {{40}},
  year         = {{2021}},
}

@article{30216,
  author       = {{Huber-Gedert, Marina and Nowakowski, Michał and Kertmen, Ahmet and Burkhardt, Lukas and Lindner, Natalia and Schoch, Roland and Herbst‐Irmer, Regine and Neuba, Adam and Schmitz, Lennart and Choi, Tae‐Kyu and Kubicki, Jacek and Gawelda, Wojciech and Bauer, Matthias}},
  issn         = {{0947-6539}},
  journal      = {{Chemistry – A European Journal}},
  keywords     = {{Photocatalytic Hydrogen Production, Catalysis, Inorganic Chemistry}},
  number       = {{38}},
  pages        = {{9905--9918}},
  publisher    = {{Wiley}},
  title        = {{{Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad}}},
  doi          = {{10.1002/chem.202100766}},
  volume       = {{27}},
  year         = {{2021}},
}

@article{22538,
  author       = {{de los Arcos de Pedro, Maria Teresa and Müller, Hendrik and Wang, Fuzeng and Damerla, Varun Raj and Hoppe, Christian and Weinberger, Christian and Tiemann, Michael and Grundmeier, Guido}},
  issn         = {{0924-2031}},
  journal      = {{Vibrational Spectroscopy}},
  title        = {{{Review of infrared spectroscopy techniques for the determination of internal structure in thin SiO2 films}}},
  doi          = {{10.1016/j.vibspec.2021.103256}},
  year         = {{2021}},
}

@article{22539,
  author       = {{Bobzin, K. and Kalscheuer, C. and Grundmeier, G. and de los Arcos de Pedro, Maria Teresa and Schwiderek, S. and Carlet, M.}},
  issn         = {{0257-8972}},
  journal      = {{Surface and Coatings Technology}},
  title        = {{{Design of a TiAlON multilayer coating: Oxidation stability and deformation behavior}}},
  doi          = {{10.1016/j.surfcoat.2021.127417}},
  year         = {{2021}},
}

@article{22535,
  author       = {{Knust, Steffen and Ruhm, Lukas and Kuhlmann, Andreas and Meinderink, Dennis and Bürger, Julius and Lindner, Jörg K. N. and de los Arcos de Pedro, Maria Teresa and Grundmeier, Guido}},
  issn         = {{0377-0486}},
  journal      = {{Journal of Raman Spectroscopy}},
  pages        = {{1237--1245}},
  title        = {{{In situ backside Raman spectroscopy of zinc oxide nanorods in an atmospheric‐pressure dielectric barrier discharge plasma}}},
  doi          = {{10.1002/jrs.6123}},
  year         = {{2021}},
}

@phdthesis{41006,
  author       = {{Schlicher, Steffen}},
  title        = {{{Iron oxide catalysts for CO oxidation : from basic structure-activity-correlation to an advanced preparation strategy for highly active catalysts}}},
  doi          = {{10.17619/UNIPB/1-1089}},
  year         = {{2021}},
}

@article{41002,
  abstract     = {{Homogeneous catalysts immobilized on metal oxides often have different catalytic properties than in homogeneous solution. This can be either activating or deactivating and is often attributed to interactions of catalyst species with the metal oxide surface. However, few studies have ever demonstrated the effect that close associations of active sites with surfaces have on the catalytic activity. In this paper, we immobilize H2Ru(PPh3)2(Ph2P)2N–C3H6–Si(OEt)3 (3) on SiO2, Al2O3, and ZnO and interrogate the relationship to the surface using IR, MAS NMR, 1H–31P HETCOR, and XAS spectroscopies. We found that while there are close contacts between the P atoms of the complex and all three metal oxide surfaces, the Ru–H bond only reacts with oxygen bridges on SiO2 and Al2O3, forming new Ru–O bonds. In contrast, complex 3 stays intact on ZnO. Comparison of the catalytic activities of our immobilized species for CO2 hydrogenation to ethyl formate showed that Lewis acidic metal oxides activate, rather than deactivate, complex 3 in the order Al2O3 > ZnO > SiO2. The Lewis acidic sites on the metal oxide surfaces most likely increase the productivity by increasing the rate of esterification of formate intermediates.}},
  author       = {{Nguyen, Hoang-Huy and Li, Zheng and Enenkel, Toni and Hildebrand, Joachim and Bauer, Matthias and Dyballa, Michael and Estes, Deven P.}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  keywords     = {{Surfaces, Coatings and Films, Physical and Theoretical Chemistry, General Energy, Electronic, Optical and Magnetic Materials}},
  number       = {{27}},
  pages        = {{14627--14635}},
  publisher    = {{American Chemical Society (ACS)}},
  title        = {{{Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO<sub>2</sub> Hydrogenation}}},
  doi          = {{10.1021/acs.jpcc.1c02074}},
  volume       = {{125}},
  year         = {{2021}},
}

@article{40998,
  abstract     = {{Covalent organic frameworks (COFs) offer vast structural and chemical diversity enabling a wide and growing range of applications. While COFs are well-established as heterogeneous catalysts, so far, their high and ordered porosity has scarcely been utilized to its full potential when it comes to spatially confined reactions in COF pores to alter the outcome of reactions. Here, we present a highly porous and crystalline, large-pore COF as catalytic support in α,ω-diene ring-closing metathesis reactions, leading to increased macrocyclization selectivity. COF pore-wall modification by immobilization of a Grubbs-Hoveyda-type catalyst via a mild silylation reaction provides a molecularly precise heterogeneous olefin metathesis catalyst. An increased macro(mono)cyclization (MMC) selectivity over oligomerization (O) for the heterogeneous COF-catalyst (MMC:O=1.35) of up to 51 % compared to the homogeneous catalyst (MMC:O=0.90) was observed along with a substrate-size dependency in selectivity, pointing to diffusion limitations induced by the pore confinement.}},
  author       = {{Emmerling, Sebastian T. and Ziegler, Felix and Fischer, Felix R. and Schoch, Roland and Bauer, Matthias and Plietker, Bernd and Buchmeiser, Michael R. and Lotsch, Bettina V.}},
  issn         = {{0947-6539}},
  journal      = {{Chemistry – A European Journal}},
  keywords     = {{General Chemistry, Catalysis, Organic Chemistry}},
  number       = {{8}},
  publisher    = {{Wiley}},
  title        = {{{Olefin Metathesis in Confinement: Towards Covalent Organic Framework Scaffolds for Increased Macrocyclization Selectivity}}},
  doi          = {{10.1002/chem.202104108}},
  volume       = {{28}},
  year         = {{2021}},
}

@article{41003,
  abstract     = {{Combining strong σ-donating N-heterocyclic carbene ligands and π-accepting pyridine ligands with a high octahedricity in rigid iron(II) complexes increases the 3MLCT lifetime from 0.15 ps in the prototypical [Fe(tpy)2]2+ complex to 9.2 ps in [Fe(dpmi)2]2+12+. The tripodal CNN ligand dpmi (di(pyridine-2-yl)(3-methylimidazol-2-yl)methane) forms six-membered chelate rings with the iron(II) centre leading to close to 90° bite angles and enhanced iron-ligand orbital overlap}},
  author       = {{Reuter, Thomas and Kruse, Ayla and Schoch, Roland and Lochbrunner, Stefan and Bauer, Matthias and Heinze, Katja}},
  issn         = {{1359-7345}},
  journal      = {{Chemical Communications}},
  keywords     = {{Materials Chemistry, Metals and Alloys, Surfaces, Coatings and Films, General Chemistry, Ceramics and Composites, Electronic, Optical and Magnetic Materials, Catalysis}},
  number       = {{61}},
  pages        = {{7541--7544}},
  publisher    = {{Royal Society of Chemistry (RSC)}},
  title        = {{{Higher MLCT lifetime of carbene iron(<scp>ii</scp>) complexes by chelate ring expansion}}},
  doi          = {{10.1039/d1cc02173g}},
  volume       = {{57}},
  year         = {{2021}},
}

@article{40997,
  abstract     = {{On transition metals such as iron rests lots of hope to replace precious metal catalysts in the field of photochemistry for a more sustainable future. Indeed, significant progress has been made in recent years in terms of lifetime extension and emerging applications in catalysis. For this reason, recent synthetic strategies of new photoactive iron compounds, which have proved to show particularly promising properties, are reviewed here. The lifetime of the excited state serves as a key parameter for comparison with the standard ruthenium complex, [Ru(bpy)3]2+, to discuss the potential and performance of the iron complexes. This approach is complemented by a more holistic examination of the sustainability of such a substitution strategy in order to answer the question: when or at which point can we assume that iron represents a more sustainable alternative for noble metals in photochemical applications?}},
  author       = {{Dierks, Philipp and Vukadinovic, Yannik and Bauer, Matthias}},
  issn         = {{2052-1553}},
  journal      = {{Inorganic Chemistry Frontiers}},
  keywords     = {{Inorganic Chemistry}},
  number       = {{2}},
  pages        = {{206--220}},
  publisher    = {{Royal Society of Chemistry (RSC)}},
  title        = {{{Photoactive iron complexes: more sustainable, but still a challenge}}},
  doi          = {{10.1039/d1qi01112j}},
  volume       = {{9}},
  year         = {{2021}},
}