@article{26525,
author = {{Hebebrand, Johannes and Antel, Jochen and Tan, Susanne and Wabitsch, Martin and Wiesing, Urban and Barth, Nikolaus and Ludwig, Christine and Bühlmeier, Judith and Libuda, Lars and Milos, Gabriella and Hinney, Anke}},
issn = {{1422-4917}},
journal = {{Zeitschrift für Kinder- und Jugendpsychiatrie und Psychotherapie}},
pages = {{1--5}},
title = {{{Kurzzeitige Behandlung von Patient_innen mit Anorexia nervosa mit rekombinant hergestelltem Human-Leptin (Metreleptin): Rasch einsetzende positive Effekte auf Stimmung, Kognition und Verhalten}}},
doi = {{10.1024/1422-4917/a000775}},
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}},
}
@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{23728,
abstract = {{We demonstrate the integration of amorphous tungsten silicide superconducting nanowire single-photon detectors on titanium in-diffused lithium niobate waveguides. We show proof-of-principle detection of evanescently coupled photons of 1550 nm wavelength using bidirectional waveguide coupling for two orthogonal polarization directions. We investigate the internal detection efficiency as well as detector absorption using coupling-independent characterization measurements. Furthermore, we describe strategies to improve the yield and efficiency of these devices.}},
author = {{Höpker, Jan Philipp and Verma, Varun B and Protte, Maximilian and Ricken, Raimund and Quiring, Viktor and Eigner, Christof and Ebers, Lena and Hammer, Manfred and Förstner, Jens and Silberhorn, Christine and Mirin, Richard P and Woo Nam, Sae and Bartley, Tim}},
issn = {{2515-7647}},
journal = {{Journal of Physics: Photonics}},
pages = {{034022}},
title = {{{Integrated superconducting nanowire single-photon detectors on titanium in-diffused lithium niobate waveguides}}},
doi = {{10.1088/2515-7647/ac105b}},
volume = {{3}},
year = {{2021}},
}
@article{34087,
author = {{Knust, Steffen and Ruhm, Lukas and Kuhlmann, Andreas and Meinderink, Dennis and Bürger, Julius and Lindner, Jörg and de los Arcos de Pedro, Maria Teresa and Grundmeier, Guido}},
issn = {{0377-0486}},
journal = {{Journal of Raman Spectroscopy}},
keywords = {{Spectroscopy, General Materials Science}},
number = {{7}},
pages = {{1237--1245}},
publisher = {{Wiley}},
title = {{{In situ backside Raman spectroscopy of zinc oxide nanorods in an atmospheric‐pressure dielectric barrier discharge plasma}}},
doi = {{10.1002/jrs.6123}},
volume = {{52}},
year = {{2021}},
}
@article{35303,
abstract = {{Abstract
Purpose
Studies about effects of lunch dietary Glycemic Index (GI) on cognition of schoolchildren are scarce. Our previous CogniDo GI study found no changes of cognition in the early postprandial phase after consumption of two rice types with medium vs. high dietary GI for lunch (i.e., 45 min after starting lunch). This study investigated whether the dietary GI of lunch has an impact on cognition of schoolchildren in the late postprandial phase, 90 min after lunch.
Methods
A randomized, 2 × 2 crossover intervention study was conducted at a comprehensive school with 5th and 6th grade students. Participants (n = 212) were randomly assigned to either sequence 1 or 2. In the first period, participants of sequence 1 received a dish with high GI rice (GI: 79), those of sequence 2 with medium GI rice (GI: 64)—in the second period, 1 week later, vice versa. Computer-based cognitive testing was performed 90 min after lunch examining tonic alertness, visual search and task switching, and working memory. Treatment effects and treatment effects adjusted for estimated lunch glycemic load (GL) were analyzed using a linear mixed model.
Results
The selected cognitive parameters were not affected by the GI of lunch 90 min after lunch, neither after intention-to-treat nor in the per-protocol analysis. Adjustment for GL also did not change results.
Conclusion
The present study revealed no notable differences after the consumption of two rice types with medium vs. high dietary GI for lunch in children’s cognitive function in the late postprandial phase, 90 min after lunch.
Clinical trial registration
German Clinical Trials Register (DRKS00013597); date of registration: 16/04/2018, retrospectively registered.
}},
author = {{Drozdowska, Alina and Sinningen, Kathrin and Falkenstein, Michael and Rudolf, Henrik and Libuda, Lars and Buyken, Anette and Lücke, Thomas and Kersting, Mathilde}},
issn = {{1436-6207}},
journal = {{European Journal of Nutrition}},
keywords = {{Nutrition and Dietetics, Medicine (miscellaneous)}},
number = {{3}},
pages = {{1637--1647}},
publisher = {{Springer Science and Business Media LLC}},
title = {{{Impact of lunch with carbohydrates differing in glycemic index on children's cognitive functioning in the late postprandial phase: a randomized crossover study}}},
doi = {{10.1007/s00394-021-02766-y}},
volume = {{61}},
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}},
}