@article{8538, abstract = {We prove some recent experimental observations of Dan Reznik concerning periodic billiard orbits in ellipses. For example, the sum of cosines of the angles of a periodic billiard polygon remains constant in the 1-parameter family of such polygons (that exist due to the Poncelet porism). In our proofs, we use geometric and complex analytic methods.}, author = {Akopyan, Arseniy and Schwartz, Richard and Tabachnikov, Serge}, issn = {2199-6768}, journal = {European Journal of Mathematics}, number = {4}, pages = {1313--1327}, publisher = {Springer Nature}, title = {{Billiards in ellipses revisited}}, doi = {10.1007/s40879-020-00426-9}, volume = {8}, year = {2022}, } @article{9199, abstract = {We associate a certain tensor product lattice to any primitive integer lattice and ask about its typical shape. These lattices are related to the tangent bundle of Grassmannians and their study is motivated by Peyre's programme on "freeness" for rational points of bounded height on Fano varieties.}, author = {Browning, Timothy D and Horesh, Tal and Wilsch, Florian Alexander}, issn = {1944-7833}, journal = {Algebra & Number Theory}, number = {10}, pages = {2385--2407}, publisher = {Mathematical Sciences Publishers}, title = {{Equidistribution and freeness on Grassmannians}}, doi = {10.2140/ant.2022.16.2385}, volume = {16}, year = {2022}, } @article{9336, abstract = {Mentorship is experience and/or knowledge‐based guidance. Mentors support, sponsor and advocate for mentees. Having one or more mentors when you seek advice can significantly influence and improve your research endeavours, well‐being and career development. Positive mentee–mentor relationships are vital for maintaining work–life balance and success in careers. Early‐career researchers (ECRs), in particular, can benefit from mentorship to navigate challenges in academic and nonacademic life and careers. Yet, strategies for selecting mentors and maintaining interactions with them are often underdiscussed within research environments. In this Words of Advice, we provide recommendations for ECRs to seek and manage mentorship interactions. Our article draws from our experiences as ECRs and published work, to provide suggestions for mentees to proactively promote beneficial mentorship interactions. The recommended practices highlight the importance of identifying mentorship needs, planning and selecting multiple and diverse mentors, setting goals, and maintaining constructive, and mutually beneficial working relationships with mentors.}, author = {Sarabipour, Sarvenaz and Hainer, Sarah J. and Arslan, Feyza N and De Winde, Charlotte M. and Furlong, Emily and Bielczyk, Natalia and Jadavji, Nafisa M. and Shah, Aparna P. and Davla, Sejal}, issn = {1742-4658}, journal = {FEBS Journal}, number = {6}, pages = {1374--1384}, publisher = {Wiley}, title = {{Building and sustaining mentor interactions as a mentee}}, doi = {10.1111/febs.15823}, volume = {289}, year = {2022}, } @article{9364, abstract = {Let t : Fp → C be a complex valued function on Fp. A classical problem in analytic number theory is bounding the maximum M(t) := max 0≤H

0 there exists a large subset of a ∈ F×p such that for kl a,1,p : x → e((ax+x) / p) we have M(kla,1,p) ≥ (1−ε/√2π + o(1)) log log p, as p→∞. Finally, we prove a result on the growth of the moments of {M (kla,1,p)}a∈F×p. 2020 Mathematics Subject Classification: 11L03, 11T23 (Primary); 14F20, 60F10 (Secondary).}, author = {Bonolis, Dante}, issn = {1469-8064}, journal = {Mathematical Proceedings of the Cambridge Philosophical Society}, number = {3}, pages = {563 -- 590}, publisher = {Cambridge University Press}, title = {{On the size of the maximum of incomplete Kloosterman sums}}, doi = {10.1017/S030500412100030X}, volume = {172}, year = {2022}, } @article{9365, abstract = {In this paper, we propose a new iterative method with alternated inertial step for solving split common null point problem in real Hilbert spaces. We obtain weak convergence of the proposed iterative algorithm. Furthermore, we introduce the notion of bounded linear regularity property for the split common null point problem and obtain the linear convergence property for the new algorithm under some mild assumptions. Finally, we provide some numerical examples to demonstrate the performance and efficiency of the proposed method.}, author = {Ogbuisi, Ferdinard U. and Shehu, Yekini and Yao, Jen Chih}, issn = {1029-4945}, journal = {Optimization}, number = {13}, pages = {3767--3795}, publisher = {Taylor and Francis}, title = {{Convergence analysis of new inertial method for the split common null point problem}}, doi = {10.1080/02331934.2021.1914035}, volume = {71}, year = {2022}, } @article{9469, abstract = {In this paper, we consider reflected three-operator splitting methods for monotone inclusion problems in real Hilbert spaces. To do this, we first obtain weak convergence analysis and nonasymptotic O(1/n) convergence rate of the reflected Krasnosel'skiĭ-Mann iteration for finding a fixed point of nonexpansive mapping in real Hilbert spaces under some seemingly easy to implement conditions on the iterative parameters. We then apply our results to three-operator splitting for the monotone inclusion problem and consequently obtain the corresponding convergence analysis. Furthermore, we derive reflected primal-dual algorithms for highly structured monotone inclusion problems. Some numerical implementations are drawn from splitting methods to support the theoretical analysis.}, author = {Iyiola, Olaniyi S. and Enyi, Cyril D. and Shehu, Yekini}, issn = {1029-4937}, journal = {Optimization Methods and Software}, number = {4}, pages = {1527--1565}, publisher = {Taylor and Francis}, title = {{Reflected three-operator splitting method for monotone inclusion problem}}, doi = {10.1080/10556788.2021.1924715}, volume = {37}, year = {2022}, } @article{9649, abstract = {Isomanifolds are the generalization of isosurfaces to arbitrary dimension and codimension, i.e. manifolds defined as the zero set of some multivariate vector-valued smooth function f : Rd → Rd−n. A natural (and efficient) way to approximate an isomanifold is to consider its Piecewise-Linear (PL) approximation based on a triangulation T of the ambient space Rd. In this paper, we give conditions under which the PL-approximation of an isomanifold is topologically equivalent to the isomanifold. The conditions are easy to satisfy in the sense that they can always be met by taking a sufficiently fine triangulation T . This contrasts with previous results on the triangulation of manifolds where, in arbitrary dimensions, delicate perturbations are needed to guarantee topological correctness, which leads to strong limitations in practice. We further give a bound on the Fréchet distance between the original isomanifold and its PL-approximation. Finally we show analogous results for the PL-approximation of an isomanifold with boundary.}, author = {Boissonnat, Jean-Daniel and Wintraecken, Mathijs}, issn = {1615-3383}, journal = {Foundations of Computational Mathematics }, pages = {967--1012}, publisher = {Springer Nature}, title = {{The topological correctness of PL approximations of isomanifolds}}, doi = {10.1007/s10208-021-09520-0}, volume = {22}, year = {2022}, } @article{9695, abstract = {Real-world data typically contain a large number of features that are often heterogeneous in nature, relevance, and also units of measure. When assessing the similarity between data points, one can build various distance measures using subsets of these features. Using the fewest features but still retaining sufficient information about the system is crucial in many statistical learning approaches, particularly when data are sparse. We introduce a statistical test that can assess the relative information retained when using two different distance measures, and determine if they are equivalent, independent, or if one is more informative than the other. This in turn allows finding the most informative distance measure out of a pool of candidates. The approach is applied to find the most relevant policy variables for controlling the Covid-19 epidemic and to find compact yet informative representations of atomic structures, but its potential applications are wide ranging in many branches of science.}, author = {Glielmo, Aldo and Zeni, Claudio and Cheng, Bingqing and Csanyi, Gabor and Laio, Alessandro}, issn = {2752-6542}, journal = {PNAS Nexus}, number = {2}, publisher = {Oxford University Press}, title = {{Ranking the information content of distance measures}}, doi = {10.1093/pnasnexus/pgac039}, volume = {1}, year = {2022}, } @article{9794, abstract = {Lymph nodes (LNs) comprise two main structural elements: fibroblastic reticular cells that form dedicated niches for immune cell interaction and capsular fibroblasts that build a shell around the organ. Immunological challenge causes LNs to increase more than tenfold in size within a few days. Here, we characterized the biomechanics of LN swelling on the cellular and organ scale. We identified lymphocyte trapping by influx and proliferation as drivers of an outward pressure force, causing fibroblastic reticular cells of the T-zone (TRCs) and their associated conduits to stretch. After an initial phase of relaxation, TRCs sensed the resulting strain through cell matrix adhesions, which coordinated local growth and remodeling of the stromal network. While the expanded TRC network readopted its typical configuration, a massive fibrotic reaction of the organ capsule set in and countered further organ expansion. Thus, different fibroblast populations mechanically control LN swelling in a multitier fashion.}, author = {Assen, Frank P and Abe, Jun and Hons, Miroslav and Hauschild, Robert and Shamipour, Shayan and Kaufmann, Walter and Costanzo, Tommaso and Krens, Gabriel and Brown, Markus and Ludewig, Burkhard and Hippenmeyer, Simon and Heisenberg, Carl-Philipp J and Weninger, Wolfgang and Hannezo, Edouard B and Luther, Sanjiv A. and Stein, Jens V. and Sixt, Michael K}, issn = {1529-2916}, journal = {Nature Immunology}, pages = {1246--1255}, publisher = {Springer Nature}, title = {{Multitier mechanics control stromal adaptations in swelling lymph nodes}}, doi = {10.1038/s41590-022-01257-4}, volume = {23}, year = {2022}, } @article{9955, abstract = {Neurons can change their classical neurotransmitters during ontogeny, sometimes going through stages of dual release. Here, we explored the development of the neurotransmitter identity of neurons of the avian nucleus isthmi parvocellularis (Ipc), whose axon terminals are retinotopically arranged in the optic tectum (TeO) and exert a focal gating effect upon the ascending transmission of retinal inputs. Although cholinergic and glutamatergic markers are both found in Ipc neurons and terminals of adult pigeons and chicks, the mRNA expression of the vesicular acetylcholine transporter, VAChT, is weak or absent. To explore how the Ipc neurotransmitter identity is established during ontogeny, we analyzed the expression of mRNAs coding for cholinergic (ChAT, VAChT, and CHT) and glutamatergic (VGluT2 and VGluT3) markers in chick embryos at different developmental stages. We found that between E12 and E18, Ipc neurons expressed all cholinergic mRNAs and also VGluT2 mRNA; however, from E16 through posthatch stages, VAChT mRNA expression was specifically diminished. Our ex vivo deposits of tracer crystals and intracellular filling experiments revealed that Ipc axons exhibit a mature paintbrush morphology late in development, experiencing marked morphological transformations during the period of presumptive dual vesicular transmitter release. Additionally, although ChAT protein immunoassays increasingly label the growing Ipc axon, this labeling was consistently restricted to sparse portions of the terminal branches. Combined, these results suggest that the synthesis of glutamate and acetylcholine, and their vesicular release, is complexly linked to the developmental processes of branching, growing and remodeling of these unique axons.}, author = {Reyes‐Pinto, Rosana and Ferrán, José L. and Vega Zuniga, Tomas A and González‐Cabrera, Cristian and Luksch, Harald and Mpodozis, Jorge and Puelles, Luis and Marín, Gonzalo J.}, issn = {1096-9861}, journal = {Journal of Comparative Neurology}, number = {2}, pages = {553--573}, publisher = {Wiley}, title = {{Change in the neurochemical signature and morphological development of the parvocellular isthmic projection to the avian tectum}}, doi = {10.1002/cne.25229}, volume = {530}, year = {2022}, } @article{9977, abstract = {For a Seifert fibered homology sphere X we show that the q-series invariant Zˆ0(X; q) introduced by Gukov-Pei-Putrov-Vafa, is a resummation of the Ohtsuki series Z0(X). We show that for every even k ∈ N there exists a full asymptotic expansion of Zˆ0(X; q) for q tending to e 2πi/k, and in particular that the limit Zˆ0(X; e 2πi/k) exists and is equal to the WRT quantum invariant τk(X). We show that the poles of the Borel transform of Z0(X) coincide with the classical complex Chern-Simons values, which we further show classifies the corresponding components of the moduli space of flat SL(2, C)-connections.}, author = {Mistegaard, William and Andersen, Jørgen Ellegaard}, issn = {1469-7750}, journal = {Journal of the London Mathematical Society}, number = {2}, pages = {709--764}, publisher = {Wiley}, title = {{Resurgence analysis of quantum invariants of Seifert fibered homology spheres}}, doi = {10.1112/jlms.12506}, volume = {105}, year = {2022}, } @article{10764, abstract = {Presynaptic glutamate replenishment is fundamental to brain function. In high activity regimes, such as epileptic episodes, this process is thought to rely on the glutamate-glutamine cycle between neurons and astrocytes. However the presence of an astroglial glutamine supply, as well as its functional relevance in vivo in the healthy brain remain controversial, partly due to a lack of tools that can directly examine glutamine transfer. Here, we generated a fluorescent probe that tracks glutamine in live cells, which provides direct visual evidence of an activity-dependent glutamine supply from astroglial networks to presynaptic structures under physiological conditions. This mobilization is mediated by connexin43, an astroglial protein with both gap-junction and hemichannel functions, and is essential for synaptic transmission and object recognition memory. Our findings uncover an indispensable recruitment of astroglial glutamine in physiological synaptic activity and memory via an unconventional pathway, thus providing an astrocyte basis for cognitive processes.}, author = {Cheung, Giselle T and Bataveljic, Danijela and Visser, Josien and Kumar, Naresh and Moulard, Julien and Dallérac, Glenn and Mozheiko, Daria and Rollenhagen, Astrid and Ezan, Pascal and Mongin, Cédric and Chever, Oana and Bemelmans, Alexis Pierre and Lübke, Joachim and Leray, Isabelle and Rouach, Nathalie}, issn = {2041-1723}, journal = {Nature Communications}, publisher = {Springer Nature}, title = {{Physiological synaptic activity and recognition memory require astroglial glutamine}}, doi = {10.1038/s41467-022-28331-7}, volume = {13}, year = {2022}, } @article{10763, abstract = {AMPA-type glutamate receptors (AMPARs) mediate rapid signal transmission at excitatory synapses in the brain. Glutamate binding to the receptor’s ligand-binding domains (LBDs) leads to ion channel activation and desensitization. Gating kinetics shape synaptic transmission and are strongly modulated by transmembrane AMPAR regulatory proteins (TARPs) through currently incompletely resolved mechanisms. Here, electron cryo-microscopy structures of the GluA1/2 TARP-γ8 complex, in both open and desensitized states (at 3.5 Å), reveal state-selective engagement of the LBDs by the large TARP-γ8 loop (‘β1’), elucidating how this TARP stabilizes specific gating states. We further show how TARPs alter channel rectification, by interacting with the pore helix of the selectivity filter. Lastly, we reveal that the Q/R-editing site couples the channel constriction at the filter entrance to the gate, and forms the major cation binding site in the conduction path. Our results provide a mechanistic framework of how TARPs modulate AMPAR gating and conductance.}, author = {Herguedas, Beatriz and Kohegyi, Bianka K. and Dohrke, Jan Niklas and Watson, Jake and Zhang, Danyang and Ho, Hinze and Shaikh, Saher A. and Lape, Remigijus and Krieger, James M. and Greger, Ingo H.}, issn = {2041-1723}, journal = {Nature Communications}, publisher = {Springer Nature}, title = {{Mechanisms underlying TARP modulation of the GluA1/2-γ8 AMPA receptor}}, doi = {10.1038/s41467-022-28404-7}, volume = {13}, year = {2022}, } @article{10769, abstract = {studiamos aspectos de Teoría Cuántica de Campos a densidad finita usando técnicas y conceptos de información cuántica. Nos enfocamos en fermiones de Dirac masivos con potencial químico en 1+1 dimensiones espacio-temporales. Usando la entropía de entrelazamiento en un intervalo, construimos la función c entrópica que es finita. Esta función c no es monótona, e incorpora el entrelazamiento de largo alcance proveniente de la superficie de Fermi. Motivados por trabajos previos de modelos en la red, calculamos numéricamente las entropías de Renyi y encontramos oscilaciones de Friedel. Seguidamente, analizamos la información mutua como una medida de correlación entre diferentes regiones. Usando una expansión de distancia grande desarrollada por Cardy, argumentamos que la información mutua detecta las correlaciones inducidas por la superficie de Fermi todavía al orden dominante en la expansión. Finalmente, analizamos la entropía relativa y sus generalizaciones de Renyi para distinguir estados con diferente carga. Encontramos que estados en diferentes sectores de superselección dan origen a un comportamiento super-extensivo en la entropía relativa.}, author = {Daguerre, L. and Torroba, G. and Medina Ramos, Raimel A and Solís, M.}, issn = {1850-1168}, journal = {Anales de la Asociacion Fisica Argentina}, number = {4}, pages = {93--98}, publisher = {Asociación Física Argentina}, title = {{Non relativistic quantum field theory: Dynamics and irreversibility}}, doi = {10.31527/analesafa.2021.32.4.93}, volume = {32}, year = {2022}, } @article{11333, abstract = {Adenosine triphosphate (ATP) is the energy source for various biochemical processes and biomolecular motors in living things. Development of ATP antagonists and their stimuli-controlled actions offer a novel approach to regulate biological processes. Herein, we developed azobenzene-based photoswitchable ATP antagonists for controlling the activity of motor proteins; cytoplasmic and axonemal dyneins. The new ATP antagonists showed reversible photoswitching of cytoplasmic dynein activity in an in vitro dynein-microtubule system due to the trans and cis photoisomerization of their azobenzene segment. Importantly, our ATP antagonists reversibly regulated the axonemal dynein motor activity for the force generation in a demembranated model of Chlamydomonas reinhardtii. We found that the trans and cis isomers of ATP antagonists significantly differ in their affinity to the ATP binding site.}, author = {Thayyil, Sampreeth and Nishigami, Yukinori and Islam, Muhammad J and Hashim, P. K. and Furuta, Ken'Ya and Oiwa, Kazuhiro and Yu, Jian and Yao, Min and Nakagaki, Toshiyuki and Tamaoki, Nobuyuki}, issn = {1521-3765}, journal = {Chemistry - A European Journal}, number = {30}, publisher = {Wiley}, title = {{Dynamic control of microbial movement by photoswitchable ATP antagonists}}, doi = {10.1002/chem.202200807}, volume = {28}, year = {2022}, } @article{10766, abstract = {Tension of the actomyosin cell cortex plays a key role in determining cell–cell contact growth and size. The level of cortical tension outside of the cell–cell contact, when pulling at the contact edge, scales with the total size to which a cell–cell contact can grow [J.-L. Maître et al., Science 338, 253–256 (2012)]. Here, we show in zebrafish primary germ-layer progenitor cells that this monotonic relationship only applies to a narrow range of cortical tension increase and that above a critical threshold, contact size inversely scales with cortical tension. This switch from cortical tension increasing to decreasing progenitor cell–cell contact size is caused by cortical tension promoting E-cadherin anchoring to the actomyosin cytoskeleton, thereby increasing clustering and stability of E-cadherin at the contact. After tension-mediated E-cadherin stabilization at the contact exceeds a critical threshold level, the rate by which the contact expands in response to pulling forces from the cortex sharply drops, leading to smaller contacts at physiologically relevant timescales of contact formation. Thus, the activity of cortical tension in expanding cell–cell contact size is limited by tension-stabilizing E-cadherin–actin complexes at the contact.}, author = {Slovakova, Jana and Sikora, Mateusz K and Arslan, Feyza N and Caballero Mancebo, Silvia and Krens, Gabriel and Kaufmann, Walter and Merrin, Jack and Heisenberg, Carl-Philipp J}, issn = {1091-6490}, journal = {Proceedings of the National Academy of Sciences of the United States of America}, number = {8}, publisher = {National Academy of Sciences}, title = {{Tension-dependent stabilization of E-cadherin limits cell-cell contact expansion in zebrafish germ-layer progenitor cells}}, doi = {10.1073/pnas.2122030119}, volume = {119}, year = {2022}, } @article{11353, abstract = {Micro- and nanoscale optical or microwave cavities are used in a wide range of classical applications and quantum science experiments, ranging from precision measurements, laser technologies to quantum control of mechanical motion. The dissipative photon loss via absorption, present to some extent in any optical cavity, is known to introduce thermo-optical effects and thereby impose fundamental limits on precision measurements. Here, we theoretically and experimentally reveal that such dissipative photon absorption can result in quantum feedback via in-loop field detection of the absorbed optical field, leading to the intracavity field fluctuations to be squashed or antisquashed. A closed-loop dissipative quantum feedback to the cavity field arises. Strikingly, this modifies the optical cavity susceptibility in coherent response measurements (capable of both increasing or decreasing the bare cavity linewidth) and causes excess noise and correlations in incoherent interferometric optomechanical measurements using a cavity, that is parametrically coupled to a mechanical oscillator. We experimentally observe such unanticipated dissipative dynamics in optomechanical spectroscopy of sideband-cooled optomechanical crystal cavitiess at both cryogenic temperature (approximately 8 K) and ambient conditions. The dissipative feedback introduces effective modifications to the optical cavity linewidth and the optomechanical scattering rate and gives rise to excess imprecision noise in the interferometric quantum measurement of mechanical motion. Such dissipative feedback differs fundamentally from a quantum nondemolition feedback, e.g., optical Kerr squeezing. The dissipative feedback itself always results in an antisqueezed out-of-loop optical field, while it can enhance the coexisting Kerr squeezing under certain conditions. Our result applies to cavity spectroscopy in both optical and superconducting microwave cavities, and equally applies to any dissipative feedback mechanism of different bandwidth inside the cavity. It has wide-ranging implications for future dissipation engineering, such as dissipation enhanced sideband cooling and Kerr squeezing, quantum frequency conversion, and nonreciprocity in photonic systems.}, author = {Qiu, Liu and Huang, Guanhao and Shomroni, Itay and Pan, Jiahe and Seidler, Paul and Kippenberg, Tobias J.}, issn = {2691-3399}, journal = {PRX Quantum}, number = {2}, publisher = {American Physical Society}, title = {{Dissipative quantum feedback in measurements using a parametrically coupled microcavity}}, doi = {10.1103/PRXQuantum.3.020309}, volume = {3}, year = {2022}, } @article{10826, abstract = {Animals that lose one sensory modality often show augmented responses to other sensory inputs. The mechanisms underpinning this cross-modal plasticity are poorly understood. We probe such mechanisms by performing a forward genetic screen for mutants with enhanced O2 perception in Caenorhabditis elegans. Multiple mutants exhibiting increased O2 responsiveness concomitantly show defects in other sensory responses. One mutant, qui-1, defective in a conserved NACHT/WD40 protein, abolishes pheromone-evoked Ca2+ responses in the ADL pheromone-sensing neurons. At the same time, ADL responsiveness to pre-synaptic input from O2-sensing neurons is heightened in qui-1, and other sensory defective mutants, resulting in enhanced neurosecretion although not increased Ca2+ responses. Expressing qui-1 selectively in ADL rescues both the qui-1 ADL neurosecretory phenotype and enhanced escape from 21% O2. Profiling ADL neurons in qui-1 mutants highlights extensive changes in gene expression, notably of many neuropeptide receptors. We show that elevated ADL expression of the conserved neuropeptide receptor NPR-22 is necessary for enhanced ADL neurosecretion in qui-1 mutants, and is sufficient to confer increased ADL neurosecretion in control animals. Sensory loss can thus confer cross-modal plasticity by changing the peptidergic connectome.}, author = {Valperga, Giulio and De Bono, Mario}, issn = {2050-084X}, journal = {eLife}, publisher = {eLife Sciences Publications}, title = {{Impairing one sensory modality enhances another by reconfiguring peptidergic signalling in Caenorhabditis elegans}}, doi = {10.7554/eLife.68040}, volume = {11}, year = {2022}, } @article{10829, abstract = {A novel multivariable system, combining a transistor with fiber optic-based surface plasmon resonance spectroscopy with the gate electrode simultaneously acting as the fiber optic sensor surface, is reported. The dual-mode sensor allows for discrimination of mass and charge contributions for binding assays on the same sensor surface. Furthermore, we optimize the sensor geometry by investigating the influence of the fiber area to transistor channel area ratio and distance. We show that larger fiber optic tip diameters are favorable for electronic and optical signals and demonstrate the reversibility of plasmon resonance wavelength shifts after electric field application. As a proof of principle, a layer-by-layer assembly of polyelectrolytes is performed to benchmark the system against multivariable sensing platforms with planar surface plasmon resonance configurations. Furthermore, the biosensing performance is assessed using a thrombin binding assay with surface-immobilized aptamers as receptors, allowing for the detection of medically relevant thrombin concentrations.}, author = {Hasler, Roger and Reiner-Rozman, Ciril and Fossati, Stefan and Aspermair, Patrik and Dostalek, Jakub and Lee, Seungho and Ibáñez, Maria and Bintinger, Johannes and Knoll, Wolfgang}, issn = {2379-3694}, journal = {ACS Sensors}, number = {2}, pages = {504--512}, publisher = {American Chemical Society}, title = {{Field-effect transistor with a plasmonic fiber optic gate electrode as a multivariable biosensor device}}, doi = {10.1021/acssensors.1c02313}, volume = {7}, year = {2022}, } @article{10827, abstract = {Titanium dioxide has been extensively studied in the rutile or anatase phase, while its high-pressure phases are less well-understood, despite that many are thought to have interesting optical, mechanical, and electrochemical properties. First-principles methods, such as density functional theory (DFT), are often used to compute the enthalpies of TiO2 phases at 0 K, but they are expensive and, thus, impractical for long time scale and large system-size simulations at finite temperatures. On the other hand, cheap empirical potentials fail to capture the relative stabilities of various polymorphs. To model the thermodynamic behaviors of ambient and high-pressure phases of TiO2, we design an empirical model as a baseline and then train a machine learning potential based on the difference between the DFT data and the empirical model. This so-called Δ-learning potential contains long-range electrostatic interactions and predicts the 0 K enthalpies of stable TiO2 phases that are in good agreement with DFT. We construct a pressure–temperature phase diagram of TiO2 in the range 0 < P < 70 GPa and 100 < T < 1500 K. We then simulate dynamic phase transition processes by compressing anatase at different temperatures. At 300 K, we predominantly observe an anatase-to-baddeleyite transformation at about 20 GPa via a martensitic two-step mechanism with a highly ordered and collective atomic motion. At 2000 K, anatase can transform into cotunnite around 45–55 GPa in a thermally activated and probabilistic manner, accompanied by diffusive movement of oxygen atoms. The pressures computed for these transitions show good agreement with experiments. Our results shed light on how to synthesize and stabilize high-pressure TiO2 phases, and our method is generally applicable to other functional materials with multiple polymorphs.}, author = {Lee, Jacob G. and Pickard, Chris J. and Cheng, Bingqing}, issn = {1089-7690}, journal = {The Journal of chemical physics}, number = {7}, publisher = {AIP Publishing}, title = {{High-pressure phase behaviors of titanium dioxide revealed by a Δ-learning potential}}, doi = {10.1063/5.0079844}, volume = {156}, year = {2022}, }