@article{33645,
abstract = {{AbstractVibrational sum-frequency generation (vSFG) spectroscopy allows the study of the structure and dynamics of interfacial systems. In the present work, we provide a simple recipe, based on a narrowband IR pump and broadband vSFG probe technique, to computationally obtain the two-dimensional vSFG spectrum of water molecules at the air–water interface. Using this technique, to study the time-dependent spectral evolution of hydrogen-bonded and free water molecules, we demonstrate that at the interface, the vibrational spectral dynamics of the free OH bond is faster than that of the bonded OH mode.}},
author = {{Ojha, Deepak and Kühne, Thomas}},
issn = {{2045-2322}},
journal = {{Scientific Reports}},
keywords = {{Multidisciplinary}},
number = {{1}},
publisher = {{Springer Science and Business Media LLC}},
title = {{{Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy}}},
doi = {{10.1038/s41598-021-81635-4}},
volume = {{11}},
year = {{2021}},
}
@article{33644,
author = {{Pylaeva, Svetlana and Marx, Patrick and Singh, Gurjot and Kühne, Thomas and Roemelt, Michael and Elgabarty, Hossam}},
issn = {{1089-5639}},
journal = {{The Journal of Physical Chemistry A}},
keywords = {{Physical and Theoretical Chemistry}},
number = {{3}},
pages = {{867--874}},
publisher = {{American Chemical Society (ACS)}},
title = {{{Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids}}},
doi = {{10.1021/acs.jpca.0c11296}},
volume = {{125}},
year = {{2021}},
}
@article{33649,
author = {{Kessler, Jan and Calcavecchia, Francesco and Kühne, Thomas}},
issn = {{2513-0390}},
journal = {{Advanced Theory and Simulations}},
keywords = {{Multidisciplinary, Modeling and Simulation, Numerical Analysis, Statistics and Probability}},
number = {{4}},
publisher = {{Wiley}},
title = {{{Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo}}},
doi = {{10.1002/adts.202000269}},
volume = {{4}},
year = {{2021}},
}
@article{33648,
author = {{Ghasemi, Alireza and Kühne, Thomas}},
issn = {{0021-9606}},
journal = {{The Journal of Chemical Physics}},
keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}},
number = {{7}},
publisher = {{AIP Publishing}},
title = {{{Artificial neural networks for the kinetic energy functional of non-interacting fermions}}},
doi = {{10.1063/5.0037319}},
volume = {{154}},
year = {{2021}},
}
@article{33655,
abstract = {{Abstract
Dual-ion batteries are considered to be an emerging viable energy storage technology owing to their safety, high power capability, low cost, and scalability. Intercalation of anions into a graphite positive electrode provides high operating voltage and improved energy density to such dual-ion batteries. In this work, we have performed a combinatorial study of graphite intercalation compounds considering four anions, namely hexafluorophosphate (PF
6
−
), perchlorate (ClO
4
−
), bis(fluorosulfonyl)imide (FSI−), and bis(trifluoromethanesulfonyl)imide (TFSI−), via first-principles calculations. The structural properties and energetics of the intercalation compounds are compared based on different sizes, geometries, and the physical and chemical properties of the intercalated anions. The staging mechanism of anion intercalation into graphite and the specific capacities, and voltage profiles of the intercalated compounds are investigated. A comparison regarding battery electrochemistry is also done with available experimental observations. Our calculated intercalation energies and voltage profiles show that the initial anion intercalation into graphite is less favorable than subsequent ones for all the anions considered in this study. Although the effect of the size of anions in a graphite cathode on various properties of the intercalated compounds is not as significant as the size of cations in a graphite anode, some distinction between the studied anions can still be made. Among the studied anions, the intercalation compounds based on PF
6
−
are the most stable ones. These PF
6
−
anions cause relatively small structural deformations of the graphite and have the highest oxidative ability, highest onset voltage, and highest diffusion barrier along the graphene sheets. The overall small diffusion barriers of the anions within graphite explain the high rate capability of dual-ion batteries.}},
author = {{Chugh, Manjusha and Jain, Mitisha and Wang, Gang and Nia, Ali Shaygan and Mirhosseini, Hossein and Kühne, Thomas}},
issn = {{2053-1591}},
journal = {{Materials Research Express}},
keywords = {{Metals and Alloys, Polymers and Plastics, Surfaces, Coatings and Films, Biomaterials, Electronic, Optical and Magnetic Materials}},
number = {{8}},
publisher = {{IOP Publishing}},
title = {{{A combinatorial study of electrochemical anion intercalation into graphite}}},
doi = {{10.1088/2053-1591/ac1965}},
volume = {{8}},
year = {{2021}},
}
@article{33658,
abstract = {{We demonstrate how to fully ascribe Raman peaks simulated using ab initio molecular dynamics to specific vibrations in the structure at finite temperatures by means of Wannier functions. Here, we adopt our newly introduced method for the simulation of the Raman spectra in which the total polarizability of the system is expressed as a sum over Wannier polarizabilities. The assignment is then based on the calculation of partial Raman activities arising from self- and/or cross-correlations between different types of Wannier functions in the system. Different types of Wannier functions can be distinguished based on their spatial spread. To demonstrate the predictive power of this approach, we applied it to the case of a cyclohexane molecule in the gas phase and were able to fully assign the simulated Raman peaks.}},
author = {{Partovi-Azar, Pouya and Kühne, Thomas}},
issn = {{2072-666X}},
journal = {{Micromachines}},
keywords = {{Electrical and Electronic Engineering, Mechanical Engineering, Control and Systems Engineering}},
number = {{10}},
publisher = {{MDPI AG}},
title = {{{Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase}}},
doi = {{10.3390/mi12101212}},
volume = {{12}},
year = {{2021}},
}
@article{33651,
author = {{Sahoo, Sudhir K. and Teixeira, Ivo F. and Naik, Aakash and Heske, Julian Joachim and Cruz, Daniel and Antonietti, Markus and Savateev, Aleksandr and Kühne, Thomas}},
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 = {{25}},
pages = {{13749--13758}},
publisher = {{American Chemical Society (ACS)}},
title = {{{Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials}}},
doi = {{10.1021/acs.jpcc.1c03947}},
volume = {{125}},
year = {{2021}},
}
@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 = {{Abstract
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.}},
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 = {{The influence of different polymer side chains on the vapor phase infiltration with TMA is investigated and supported by DFT-calculations.}},
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 N-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}},
}