@article{23662,
author = {{Rust, Tarik and Jung, Dimitri and Hoppe, Axel and Schoppa, Timo and Langer, Klaus and Kuckling, Dirk}},
issn = {{2637-6105}},
journal = {{ACS Applied Polymer Materials}},
number = {{8}},
pages = {{3831--3842}},
publisher = {{ACS}},
title = {{{Backbone-Degradable (Co-)Polymers for Light-Triggered Drug Delivery}}},
doi = {{10.1021/acsapm.1c00411}},
volume = {{3}},
year = {{2021}},
}
@article{23699,
author = {{Schmiegel, Carsten J. and Baier, Rene and Kuckling, Dirk}},
issn = {{1434-193X}},
journal = {{European Journal of Organic Chemistry}},
pages = {{2578--2586}},
publisher = {{Wiley-VCH}},
title = {{{Direct Asymmetric Aldol Reaction in Continuous Flow Using Gel‐Bound Organocatalysts}}},
doi = {{10.1002/ejoc.202100268}},
year = {{2021}},
}
@article{31022,
author = {{Abdelaty, Momen S. A. and Kuckling, Dirk}},
issn = {{0303-402X}},
journal = {{Colloid and Polymer Science}},
keywords = {{Materials Chemistry, Colloid and Surface Chemistry, Polymers and Plastics, Physical and Theoretical Chemistry}},
number = {{10}},
pages = {{1617--1629}},
publisher = {{Springer Science and Business Media LLC}},
title = {{{Altering of lower critical solution temperature of environmentally responsive poly (N-isopropylacrylamide-co-acrylic acid-co-vanillin acrylate) affected by acrylic acid, vanillin acrylate, and post-polymerization modification}}},
doi = {{10.1007/s00396-021-04882-x}},
volume = {{299}},
year = {{2021}},
}
@article{31019,
author = {{Watt, Fabian A. and Sieland, Benedikt and Dickmann, Nicole and Schoch, Roland and Herbst-Irmer, Regine and Ott, Holger and Paradies, Jan and Kuckling, Dirk and Hohloch, Stephan}},
issn = {{1477-9226}},
journal = {{Dalton Transactions}},
keywords = {{Inorganic Chemistry}},
number = {{46}},
pages = {{17361--17371}},
publisher = {{Royal Society of Chemistry (RSC)}},
title = {{{Coupling of CO2 and epoxides catalysed by novel N-fused mesoionic carbene complexes of nickel(ii)}}},
doi = {{10.1039/d1dt03311e}},
volume = {{50}},
year = {{2021}},
}
@article{23702,
author = {{Schmiegel, Carsten J. and Berg, Patrik and Obst, Franziska and Schoch, Roland and Appelhans, Dietmar and Kuckling, Dirk}},
issn = {{1434-193X}},
journal = {{European Journal of Organic Chemistry}},
number = {{11}},
pages = {{1628--1636}},
publisher = {{Wiley-VCH}},
title = {{{Continuous Flow Synthesis of Azoxybenzenes by Reductive Dimerization of Nitrosobenzenes with Gel‐Bound Catalysts}}},
doi = {{10.1002/ejoc.202100006}},
year = {{2021}},
}
@article{23696,
author = {{Jung, Dimitri and Rust, Tarik and Völlmecke, Katharina and Schoppa, Timo and Langer, Klaus and Kuckling, Dirk}},
issn = {{1759-9954}},
journal = {{Polymer Chemistry}},
pages = {{4565--4575}},
publisher = {{RSC}},
title = {{{Backbone vs. side-chain: two light-degradable polyurethanes based on 6-nitropiperonal}}},
doi = {{10.1039/d1py00442e}},
volume = {{12}},
year = {{2021}},
}
@article{23698,
author = {{Rodin, Maksim and Li, Jie and Kuckling, Dirk}},
issn = {{0306-0012}},
journal = {{Chemical Society Reviews}},
pages = {{8147--8177}},
publisher = {{RSC}},
title = {{{Dually cross-linked single networks: structures and applications}}},
doi = {{10.1039/d0cs01585g}},
volume = {{50}},
year = {{2021}},
}
@article{33653,
author = {{Gurinov, Andrei and Sieland, Benedikt and Kuzhelev, Andrey and Elgabarty, Hossam and Kühne, Thomas and Prisner, Thomas and Paradies, Jan and Baldus, Marc and Ivanov, Konstantin L. and Pylaeva, Svetlana}},
issn = {{1433-7851}},
journal = {{Angewandte Chemie International Edition}},
keywords = {{General Chemistry, Catalysis}},
number = {{28}},
pages = {{15371--15375}},
publisher = {{Wiley}},
title = {{{Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids}}},
doi = {{10.1002/anie.202103215}},
volume = {{60}},
year = {{2021}},
}
@article{34647,
author = {{Brögelmann, T and Bobzin, K and Grundmeier, Guido and de los Arcos, T and Kruppe, N C and Schwiderek, S and Carlet, M}},
issn = {{0022-3727}},
journal = {{Journal of Physics D: Applied Physics}},
keywords = {{Surfaces, Coatings and Films, Acoustics and Ultrasonics, Condensed Matter Physics, Electronic, Optical and Magnetic Materials}},
number = {{3}},
publisher = {{IOP Publishing}},
title = {{{Durability of nanolayer Ti–Al–O–N hard coatings under simulated polycarbonate melt processing conditions}}},
doi = {{10.1088/1361-6463/ac2e31}},
volume = {{55}},
year = {{2021}},
}
@article{34645,
author = {{Tripathi, Tripurari Sharan and Wilken, Martin and Hoppe, Christian and de los Arcos, Teresa and Grundmeier, Guido and Devi, Anjana and Karppinen, Maarit}},
issn = {{1438-1656}},
journal = {{Advanced Engineering Materials}},
keywords = {{Condensed Matter Physics, General Materials Science}},
number = {{10}},
publisher = {{Wiley}},
title = {{{Atomic Layer Deposition of Copper Metal Films from Cu(acac) 2 and Hydroquinone Reductant}}},
doi = {{10.1002/adem.202100446}},
volume = {{23}},
year = {{2021}},
}
@article{29699,
author = {{Ghasemi, S. Alireza and Kühne, Thomas D.}},
journal = {{The Journal of Chemical Physics}},
number = {{7}},
pages = {{074107}},
title = {{{Artificial neural networks for the kinetic energy functional of non-interacting fermions}}},
doi = {{10.1063/5.0037319}},
volume = {{154}},
year = {{2021}},
}
@article{33587,
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 D}},
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{33643,
abstract = {{The origin of strong interactions between water molecules and porous C2N surfaces is investigated by using a combination of model materials, volumetric physisorption measurements, solid-state NMR spectroscopy, and DFT calculations.}},
author = {{Heske, Julian Joachim and Walczak, Ralf and Epping, Jan D. and Youk, Sol and Sahoo, Sudhir K. and Antonietti, Markus and Kühne, Thomas and Oschatz, Martin}},
issn = {{2050-7488}},
journal = {{Journal of Materials Chemistry A}},
keywords = {{General Materials Science, Renewable Energy, Sustainability and the Environment, General Chemistry}},
number = {{39}},
pages = {{22563--22572}},
publisher = {{Royal Society of Chemistry (RSC)}},
title = {{{When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C2N materials}}},
doi = {{10.1039/d1ta05122a}},
volume = {{9}},
year = {{2021}},
}
@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}},
}