@article{22259, author = {{Roman-Rodriguez, V and Brecht, Benjamin and Srinivasan, K and Silberhorn, Christine and Treps, N and Diamanti, E and Parigi, V}}, issn = {{1367-2630}}, journal = {{New Journal of Physics}}, title = {{{Continuous variable multimode quantum states via symmetric group velocity matching}}}, doi = {{10.1088/1367-2630/abef96}}, volume = {{23}}, year = {{2021}}, } @article{33008, author = {{Ludwig-Walz, Helena and Nyasordzi, Juliana and Weber, Katharina S. and Buyken, Anette and Kroke, Anja}}, issn = {{0939-4753}}, journal = {{Nutrition, Metabolism and Cardiovascular Diseases}}, keywords = {{Cardiology and Cardiovascular Medicine, Nutrition and Dietetics, Endocrinology, Diabetes and Metabolism, Medicine (miscellaneous)}}, number = {{4}}, pages = {{833--852}}, publisher = {{Elsevier BV}}, title = {{{Maternal pregnancy weight or gestational weight gain and offspring's blood pressure: A systematic review}}}, doi = {{10.1016/j.numecd.2021.11.011}}, volume = {{32}}, year = {{2021}}, } @article{32323, abstract = {{Genetic correlations suggest a coexisting genetic predisposition to both low leptin levels and risk for anorexia nervosa (AN). To investigate the causality and direction of these associations, we performed bidirectional two-sample Mendelian randomization (MR) analyses using data of the most recent genome-wide association study (GWAS) for AN and both a GWAS and an exome-wide-association-study (EWAS) for leptin levels. Most MR methods with genetic instruments from GWAS showed a causal effect of lower leptin levels on higher risk of AN (e.g. IVW b = −0.923, p = 1.5 × 10−4). Because most patients with AN are female, we additionally performed analyses using leptin GWAS data of females only. Again, there was a significant effect of leptin levels on the risk of AN (e.g. IVW b = −0.826, p = 1.1 × 10−04). MR with genetic instruments from EWAS showed no overall effect of leptin levels on the risk for AN. For the opposite direction, MR revealed no causal effect of AN on leptin levels. If our results are confirmed in extended GWAS data sets, a low endogenous leptin synthesis represents a risk factor for developing AN.}}, author = {{Peters, Triinu and Antel, Jochen and Naaresh, Roaa and Laabs, Björn-Hergen and Föcker, Manuel and Albers, Nicola and Bühlmeier, Judith and Hinney, Anke and Libuda, Lars and Hebebrand, Johannes}}, issn = {{1664-8021}}, journal = {{Frontiers in Genetics}}, keywords = {{Genetics (clinical), Genetics, Molecular Medicine}}, publisher = {{Frontiers Media SA}}, title = {{{Suggestive Evidence for Causal Effect of Leptin Levels on Risk for Anorexia Nervosa: Results of a Mendelian Randomization Study}}}, doi = {{10.3389/fgene.2021.733606}}, volume = {{12}}, year = {{2021}}, } @article{27575, abstract = {{There is a distinct increase in the prevalence of depression with the onset of puberty. The role of peripubertal testosterone levels in boys in this context is insufficiently understood and may be modulated by a functional polymorphism of the androgen receptor gene (AR), a variable number of CAG repeats. Moreover, there is preliminary evidence that the relationship between testosterone, CAG repeat length, and the severity of depressive symptoms may differ between subclinical and overt depression, but this has neither been studied in a clinical sample of adolescents with depression nor compared between subclinical and overt depression in an adequately powered study. To investigate the relationship between free testosterone, CAG repeat length of the AR, depression status (subclinical vs. overt), and the severity of depressive symptoms, 118 boys treated as in- or daycare patients at a single psychiatric hospital were studied. Of these, 73 boys had at least mild depressive symptoms according to the Beck Depression Inventory-II (BDI-II > 13). Higher-order moderation analysis in the multiple regression framework revealed a constant relationship between free testosterone and depression severity irrespective of the number of CAG repeats in adolescents with a BDI-II score ≤ 13. In adolescents with a BDI-II score > 13, however, there was a significant negative relationship between free testosterone and BDI-II score in patients with <19 CAG repeats and a significant positive relationship regarding free testosterone and BDI-II score in those with more than 28 CAG repeats, even when considering important covariates. These results suggest that the effects of testosterone on mood in male adolescents with depression depend on the genetic make-up of the AR as well as on depression status. This complex relationship should be considered by future studies addressing mental health issues against an endocrine background and may, moreover, contribute to tailored treatment concepts in psychiatric medicine, especially in adults.}}, author = {{Hirtz, Raphael and Libuda, Lars and Hinney, Anke and Föcker, Manuel and Bühlmeier, Judith and Holterhus, Paul-Martin and Kulle, Alexandra and Kiewert, Cordula and Hebebrand, Johannes and Grasemann, Corinna}}, issn = {{1664-0640}}, journal = {{Frontiers in Psychiatry}}, title = {{{Size Matters: The CAG Repeat Length of the Androgen Receptor Gene, Testosterone, and Male Adolescent Depression Severity}}}, doi = {{10.3389/fpsyt.2021.732759}}, year = {{2021}}, } @article{27571, abstract = {{(1) Background: Evidence has accumulated that patients with anorexia nervosa (AN) are at higher risk for vitamin D deficiency than healthy controls. In epidemiologic studies, low 25(OH) vitamin D (25(OH)D) levels were associated with depression. This study analyzed the relationship between 25(OH)D serum levels in adolescent patients and AN and depressive symptoms over the course of treatment. (2) Methods: 25(OH)D levels and depressive symptoms were analyzed in 93 adolescent (in-)patients with AN from the Anorexia Nervosa Day patient versus Inpatient (ANDI) multicenter trial at clinic admission, discharge, and 1 year follow up. Mixed regression models were used to analyze the relationship between 25(OH)D levels and depressive symptoms assessed by the Beck Depression Inventory (BDI-II). (3) Results: Although mean 25(OH)D levels constantly remained in recommended ranges (≥50 nmol/L) during AN treatment, levels decreased from (in)patient admission to 1 year follow up. Levels of 25(OH)D were neither cross-sectionally, prospectively, nor longitudinally associated with the BDI-II score. (4) Conclusions: This study did not confirm that 25(OH)D levels are associated with depressive symptoms in patients with AN. However, increasing risks of vitamin D deficiency over the course of AN treatment indicate that clinicians should monitor 25(OH)D levels.}}, author = {{Föcker, Manuel and Timmesfeld, Nina and Bühlmeier, Judith and Zwanziger, Denise and Führer, Dagmar and Grasemann, Corinna and Ehrlich, Stefan and Egberts, Karin and Fleischhaker, Christian and Wewetzer, Christoph and Wessing, Ida and Seitz, Jochen and Herpertz-Dahlmann, Beate and Hebebrand, Johannes and Libuda, Lars}}, issn = {{2072-6643}}, journal = {{Nutrients}}, title = {{{Vitamin D Level Trajectories of Adolescent Patients with Anorexia Nervosa at Inpatient Admission, during Treatment, and at One Year Follow Up: Association with Depressive Symptoms}}}, doi = {{10.3390/nu13072356}}, year = {{2021}}, } @article{26632, abstract = {{AbstractAnorexia nervosa (AN) is a severe eating disorder and often associated with altered humoral immune responses. However, distinct B cell maturation stages in peripheral blood in adolescents with AN have not been characterized. Treatment effects and the relationship between clinical and B cell parameters are also not fully understood. Here we investigated the phenotype of circulating B cell subsets and the relationship with body composition in adolescents with AN before (T0, n = 24) and after 6 weeks (T1, n = 20) of treatment. Using multi-parameter flow cytometry, we found increased percentages of antigen-experienced B cells and plasmablasts in patients with AN compared to healthy controls (n = 20). In contrast, percentages of CD1d+CD5+ B cells and transitional B cells with immunoregulatory roles were reduced at T0 and T1. These B cell frequencies correlated positively with fat mass, fat mass index (FMI), free fat mass index, and body mass index standard deviation score. In addition, scavenger-like receptor CD5 expression levels were downregulated on transitional B cells and correlated with fat mass and FMI in AN. Our findings that regulatory B cell subgroups were reduced in AN and their strong relationship with body composition parameters point toward an impact of immunoregulatory B cells in the pathogenesis of AN.}}, author = {{Freff, Jana and Schwarte, Kathrin and Bröker, Lisa and Bühlmeier, Judith and Kraft, Isabelle and Öztürk, Dana and Hinney, Anke and Arolt, Volker and Dannlowski, Udo and Romer, Georg and Baune, Bernhard T. and Hebebrand, Johannes and Föcker, Manuel and Alferink, Judith}}, issn = {{2045-2322}}, journal = {{Scientific Reports}}, title = {{{Alterations in B cell subsets correlate with body composition parameters in female adolescents with anorexia nervosa}}}, doi = {{10.1038/s41598-020-80693-4}}, year = {{2021}}, } @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}}, }