@article{15298, abstract = {Mountains are important suppliers of freshwater to downstream areas, affecting large populations in particular in High Mountain Asia (HMA). Yet, the propagation of water from HMA headwaters to downstream areas is not fully understood, as interactions in the mountain water cycle between the cryo-, hydro- and biosphere remain elusive. We review the definition of blue and green water fluxes as liquid water that contributes to runoff at the outlet of the selected domain (blue) and water lost to the atmosphere through vapor fluxes, that is evaporation from water, ground, and interception plus transpiration (green) and propose to add the term white water to account for the (often neglected) evaporation and sublimation from snow and ice. We provide an assessment of models that can simulate the cryo-hydro-biosphere continuum and the interactions between spheres in high mountain catchments, going beyond disciplinary separations. Land surface models are uniquely able to account for such complexity, since they solve the coupled fluxes of water, energy, and carbon between the land surface and atmosphere. Due to the mechanistic nature of such models, specific variables can be compared systematically to independent remote sensing observations – providing vital insights into model accuracy and enabling the understanding of the complex watersheds of HMA. We discuss recent developments in spaceborne earth observation products that have the potential to support catchment modeling in high mountain regions. We then present a pilot study application of the mechanistic land surface model Tethys & Chloris to a glacierized watershed in the Nepalese Himalayas and discuss the use of high-resolution earth observation data to constrain the meteorological forcing uncertainty and validate model results. We use these insights to highlight the remaining challenges and future opportunities that remote sensing data presents for land surface modeling in HMA.}, author = {Buri, Pascal and Fatichi, Simone and Shaw, Thomas and Fyffe, Catriona Louise and Miles, Evan S. and Mccarthy, Michael and Kneib, Marin and Ren, Shaoting and Jouberton, Achille and Fugger, Stefan and Jia, Li and Zhang, Jing and Shen, Cong and Zheng, Chaolei and Menenti, Massimo and Pellicciotti, Francesca}, issn = {1009-5020}, journal = {Geo-Spatial Information Science}, number = {3}, pages = {703--727}, publisher = {Taylor & Francis}, title = {{Land surface modeling informed by earth observation data: Toward understanding blue–green–white water fluxes in High Mountain Asia}}, doi = {10.1080/10095020.2024.2330546}, volume = {27}, year = {2024}, } @article{14885, abstract = {The near-surface boundary layer can mediate the response of mountain glaciers to external climate, cooling the overlying air and promoting a density-driven glacier wind. The fundamental processes are conceptually well understood, though the magnitudes of cooling and presence of glacier winds are poorly quantified in space and time, increasing the forcing uncertainty for melt models. We utilize a new data set of on-glacier meteorological measurements on three neighboring glaciers in the Swiss Alps to explore their distinct response to regional climate under the extreme 2022 summer. We find that synoptic wind origins and local terrain modifications, not only glacier size, play an important role in the ability of a glacier to cool the near-surface air. Warm air intrusions from valley or synoptically-driven winds onto the glacier can occur between ∼19% and 64% of the time and contribute between 3% and 81% of the total sensible heat flux to the surface during warm afternoon hours, depending on the fetch of the glacier flowline and its susceptibility to boundary layer erosion. In the context of extreme summer warmth, indicative of future conditions, the boundary layer cooling (up to 6.5°C cooler than its surroundings) and resultant katabatic wind flow are highly heterogeneous between the study glaciers, highlighting the complex and likely non-linear response of glaciers to an uncertain future.}, author = {Shaw, Thomas and Buri, Pascal and Mccarthy, Michael and Miles, Evan S. and Pellicciotti, Francesca}, issn = {2169-8996}, journal = {Journal of Geophysical Research: Atmospheres}, number = {2}, publisher = {Wiley}, title = {{Local controls on near-surface glacier cooling under warm atmospheric conditions}}, doi = {10.1029/2023JD040214}, volume = {129}, year = {2024}, } @article{18628, abstract = {Arctic tidewater glaciers are retreating, serving as key indicators of global warming. This study aims to assess how subglacial hydrology affects glacier front retreat by comparing two glacier–fjord models of the Hansbreen glacier: one incorporating a detailed subglacial hydrology model and another simplifying the subglacial discharge to a single channel centered in the flow line. We first validate the subglacial hydrology model by comparing its discharge channels with observations of plume activity. Simulations conducted from April to December 2010 revealed that the glacier front position aligns more closely with the observations in the coupled model than in the simplified version. Furthermore, the mass loss due to calving and submarine melting is greater in the coupled model, with the calving mass loss reaching 6 Mt by the end of the simulation compared to 4 Mt in the simplified model. These findings highlight the critical role of subglacial hydrology in predicting glacier dynamics and emphasize the importance of detailed modeling in understanding the responses of Arctic tidewater glaciers to climate change.}, author = {De Andrés, Eva and Muñoz Hermosilla, José M and Shahateet, Kaian and Otero, Jaime}, issn = {2306-5338}, journal = {Hydrology}, number = {11}, publisher = {MDPI}, title = {{The importance of solving Subglaciar hydrology in modeling glacier retreat: A case study of Hansbreen, Svalbard}}, doi = {10.3390/hydrology11110193}, volume = {11}, year = {2024}, } @article{15362, abstract = {Constitutional heterozygous pathogenic variants in the exonuclease domain of POLE and POLD1, which affect the proofreading activity of the corresponding polymerases, cause a cancer predisposition syndrome characterized by increased risk of gastrointestinal polyposis, colorectal cancer, endometrial cancer and other tumor types. The generally accepted explanation for the connection between the disruption of the proofreading activity of polymerases epsilon and delta and cancer development is through an increase in the somatic mutation rate. Here we studied an extended family with multiple members heterozygous for the pathogenic POLD1 variant c.1421T>C p.(Leu474Pro), which segregates with the polyposis and cancer phenotypes. Through the analysis of mutational patterns of patient-derived fibroblasts colonies and de novo mutations obtained by parent-offspring comparisons, we concluded that heterozygous POLD1 L474P just subtly increases the somatic and germline mutation burden. In contrast, tumors developed in individuals with a heterozygous mutation in the exonuclease domain of POLD1, including L474P, have an extremely high mutation rate (>100 mut/Mb) associated with signature SBS10d. We solved this contradiction through the observation that tumorigenesis involves somatic inactivation of the wildtype POLD1 allele. These results imply that exonuclease deficiency of polymerase delta has a recessive effect on mutation rate.}, author = {Andrianova, Maria A. and Seplyarskiy, Vladimir B. and Terradas, Mariona and Sánchez-Heras, Ana Beatriz and Mur, Pilar and Soto, José Luis and Aiza, Gemma and Borràs, Emma and Kondrashov, Fyodor and Kondrashov, Alexey S. and Bazykin, Georgii A. and Valle, Laura}, issn = {1476-5438}, journal = {European Journal of Human Genetics}, pages = {837--845}, publisher = {Springer Nature}, title = {{Discovery of recessive effect of human polymerase δ proofreading deficiency through mutational analysis of POLD1-mutated normal and cancer cells}}, doi = {10.1038/s41431-024-01598-8}, volume = {32}, year = {2024}, } @article{15179, abstract = {The fungal bioluminescence pathway can be reconstituted in other organisms allowing luminescence imaging without exogenously supplied substrate. The pathway starts from hispidin biosynthesis—a step catalyzed by a large fungal polyketide synthase that requires a posttranslational modification for activity. Here, we report identification of alternative compact hispidin synthases encoded by a phylogenetically diverse group of plants. A hybrid bioluminescence pathway that combines plant and fungal genes is more compact, not dependent on availability of machinery for posttranslational modifications, and confers autonomous bioluminescence in yeast, mammalian, and plant hosts. The compact size of plant hispidin synthases enables additional modes of delivery of autoluminescence, such as delivery with viral vectors.}, author = {Palkina, Kseniia A. and Karataeva, Tatiana A. and Perfilov, Maxim M. and Fakhranurova, Liliia I. and Markina, Nadezhda M. and Gonzalez Somermeyer, Louisa and Garcia-Perez, Elena and Vazquez-Vilar, Marta and Rodriguez-Rodriguez, Marta and Vazquez-Vilriales, Victor and Shakhova, Ekaterina S. and Mitiouchkina, Tatiana and Belozerova, Olga A. and Kovalchuk, Sergey I. and Alekberova, Anna and Malyshevskaia, Alena K. and Bugaeva, Evgenia N. and Guglya, Elena B. and Balakireva, Anastasia and Sytov, Nikita and Bezlikhotnova, Anastasia and Boldyreva, Daria I. and Babenko, Vladislav V. and Kondrashov, Fyodor and Choob, Vladimir V. and Orzaez, Diego and Yampolsky, Ilia V. and Mishin, Alexander S. and Sarkisyan, Karen S.}, issn = {2375-2548}, journal = {Science Advances}, number = {10}, publisher = {American Association for the Advancement of Science}, title = {{A hybrid pathway for self-sustained luminescence}}, doi = {10.1126/sciadv.adk1992}, volume = {10}, year = {2024}, } @article{18779, abstract = {Unsupervised segmentation in biological and non-biological images is only partially resolved. Segmentation either requires arbitrary thresholds or large teaching datasets. Here, we propose a spatial autocorrelation method based on Local Moran’s I coefficient to differentiate signal, background, and noise in any type of image. The method, originally described for geoinformatics, does not require a predefined intensity threshold or teaching algorithm for image segmentation and allows quantitative comparison of samples obtained in different conditions. It utilizes relative intensity as well as spatial information of neighboring elements to select spatially contiguous groups of pixels. We demonstrate that Moran’s method outperforms threshold-based method in both artificially generated as well as in natural images especially when background noise is substantial. This superior performance can be attributed to the exclusion of false positive pixels resulting from isolated, high intensity pixels in high noise conditions. To test the method’s power in real situation, we used high power confocal images of the somatosensory thalamus immunostained for Kv4.2 and Kv4.3 (A-type) voltage-gated potassium channels in mice. Moran’s method identified high-intensity Kv4.2 and Kv4.3 ion channel clusters in the thalamic neuropil. Spatial distribution of these clusters displayed strong correlation with large sensory axon terminals of subcortical origin. The unique association of the special presynaptic terminals and a postsynaptic voltage-gated ion channel cluster was confirmed with electron microscopy. These data demonstrate that Moran’s method is a rapid, simple image segmentation method optimal for variable and high noise conditions.}, author = {Dávid, Csaba and Giber, Kristóf and Szigeti, Margit Katalin and Köllő, Mihály and Nusser, Zoltan and Acsady, Laszlo}, issn = {2050-084X}, journal = {eLife}, publisher = {eLife Sciences Publications}, title = {{A novel image segmentation method based on spatial autocorrelation identifies A-type potassium channel clusters in the thalamus}}, doi = {10.7554/elife.89361}, volume = {12}, year = {2024}, } @article{17331, abstract = {Amyloidosis are a group of diseases in which soluble proteins aggregate and deposit in fibrillar conformation extracellularly in tissues. The effectiveness of therapeutic strategies depends on the specific protein involved, being crucial to accurately determine its nature. Moreover, following the diagnosis, the search for the mutation within relatives allows the clinical advice. Here we report the precise diagnosis and explored the possible reasons of the structural pathogenicity for a renal amyloidosis related to a fibrinogen Aα-chain variant. Whole-exome sequencing and GATK calling pipeline were leveraged to characterize the protein variant present in a patient with kidney failure. Bioinformatics strategies were applied to suggest potential explanations of the variants aggregation. Our pipeline allowed the identification of a single-point variant of fibrinogen Aα-chain, which opened the possibility of curative transplantation. In silico structural analysis suggested that the pathogenicity of the variant may be attributed to a heightened susceptibility to yield a peptide prone to deposit as an oligomer with a β-sheet structure. Exploiting the comprehensive coverage of whole-genome sequencing, we managed to fill a vacant stage in the diagnosis of hereditary amyloidosis and to stimulate the advancement in biomedicine.}, author = {Cattaneo, Elizabeth R and Gisonno, Romina A and Abba, Martín C and Santana, Marianela and Rosú, Silvana A and Nucifora, Elsa and Aguirre, María A and Giordani, María C and Tricerri, M. Alejandra and Ramella, Nahuel A}, issn = {1097-0134}, journal = {Proteins: Structure, Function and Bioinformatics}, number = {12}, pages = {1366--1374}, publisher = {Wiley}, title = {{Hereditary amyloidosis: Insights into a fibrinogen A variant protein}}, doi = {10.1002/prot.26732}, volume = {92}, year = {2024}, } @article{17091, abstract = {DNA sequences are connected to genes and functions in the developing and adult brain}, author = {Novarino, Gaia and Bock, Christoph}, issn = {1095-9203}, journal = {Science}, number = {6698}, pages = {860--861}, publisher = {AAAS}, title = {{Mapping the brain’s gene-regulatory maze}}, doi = {10.1126/science.adp4663}, volume = {384}, year = {2024}, } @article{18307, abstract = {Vaccination is the most effective tool to control infectious diseases. However, the evolution of vaccine resistance, exemplified by vaccine resistance in SARS-CoV-2, remains a concern. Here, we model complex vaccination strategies against a pathogen with multiple epitopes—molecules targeted by the vaccine. We found that a vaccine targeting one epitope was ineffective in preventing vaccine escape. Vaccine resistance in highly infectious pathogens was prevented by the full-epitope vaccine, that is, one targeting all available epitopes, but only when the rate of pathogen evolution was low. Strikingly, a bet-hedging strategy of random administration of vaccines targeting different epitopes was the most effective in preventing vaccine resistance in pathogens with the low rate of infection and high rate of evolution. Thus, complex vaccination strategies, when biologically feasible, may be preferable to the currently used single-vaccine approaches for long-term control of disease outbreaks, especially when applied to livestock with near 100% vaccination rates.}, author = {Rella, Simon and Kulikova, Yuliya A. and Minnegalieva, Aygul and Kondrashov, Fyodor}, issn = {1558-5646}, journal = {Evolution: International journal of organic evolution}, number = {10}, pages = {1722--1738}, publisher = {Oxford University Press}, title = {{Complex vaccination strategies prevent the emergence of vaccine resistance}}, doi = {10.1093/evolut/qpae106}, volume = {78}, year = {2024}, } @article{14793, abstract = {Superconductor/semiconductor hybrid devices have attracted increasing interest in the past years. Superconducting electronics aims to complement semiconductor technology, while hybrid architectures are at the forefront of new ideas such as topological superconductivity and protected qubits. In this work, we engineer the induced superconductivity in two-dimensional germanium hole gas by varying the distance between the quantum well and the aluminum. We demonstrate a hard superconducting gap and realize an electrically and flux tunable superconducting diode using a superconducting quantum interference device (SQUID). This allows to tune the current phase relation (CPR), to a regime where single Cooper pair tunneling is suppressed, creating a sin(2y) CPR. Shapiro experiments complement this interpretation and the microwave drive allows to create a diode with ≈ 100% efficiency. The reported results open up the path towards integration of spin qubit devices, microwave resonators and (protected) superconducting qubits on the same silicon technology compatible platform.}, author = {Valentini, Marco and Sagi, Oliver and Baghumyan, Levon and de Gijsel, Thijs and Jung, Jason and Calcaterra, Stefano and Ballabio, Andrea and Aguilera Servin, Juan L and Aggarwal, Kushagra and Janik, Marian and Adletzberger, Thomas and Seoane Souto, Rubén and Leijnse, Martin and Danon, Jeroen and Schrade, Constantin and Bakkers, Erik and Chrastina, Daniel and Isella, Giovanni and Katsaros, Georgios}, issn = {2041-1723}, journal = {Nature Communications}, publisher = {Springer Nature}, title = {{Parity-conserving Cooper-pair transport and ideal superconducting diode in planar germanium}}, doi = {10.1038/s41467-023-44114-0}, volume = {15}, year = {2024}, } @article{18902, author = {Zagorski, Marcin and Brandenberg, Nathalie and Lutolf, Matthias and Tkačik, Gašper and Bollenbach, Mark Tobias and Briscoe, James and Kicheva, Anna}, issn = {2041-1723}, journal = {Nature Communications}, publisher = {Springer Nature}, title = {{Assessing the precision of morphogen gradients in neural tube development}}, doi = {10.1038/s41467-024-45148-8}, volume = {15}, year = {2024}, } @article{15320, abstract = {Josephson diodes are superconducting elements that show an asymmetry in the critical current depending on the direction of the current. Here, we theoretically explore how an alternating current bias can tune the response of such a diode. We show that for slow driving there is always a regime where the system can only carry zero-voltage dc current in one direction, thus effectively behaving as an ideal Josephson diode. Under fast driving, the diode efficiency is also tunable, although the ideal regime cannot be reached in this case. We also investigate the residual dissipation due to the time-dependent current bias and show that it remains small. All our conclusions are solely based on the critical current asymmetry of the junction, and are thus compatible with any Josephson diode.}, author = {Seoane Souto, Rubén and Leijnse, Martin and Schrade, Constantin and Valentini, Marco and Katsaros, Georgios and Danon, Jeroen}, issn = {2643-1564}, journal = {Physical Review Research}, number = {2}, publisher = {American Physical Society}, title = {{Tuning the Josephson diode response with an ac current}}, doi = {10.1103/PhysRevResearch.6.L022002}, volume = {6}, year = {2024}, } @article{17389, abstract = {The potential of Si and SiGe-based devices for the scaling of quantum circuits is tainted by device variability. Each device needs to be tuned to operation conditions and each device realisation requires a different tuning protocol. We demonstrate that it is possible to automate the tuning of a 4-gate Si FinFET, a 5-gate GeSi nanowire and a 7-gate Ge/SiGe heterostructure double quantum dot device from scratch with the same algorithm. We achieve tuning times of 30, 10, and 92 min, respectively. The algorithm also provides insight into the parameter space landscape for each of these devices, allowing for the characterization of the regions where double quantum dot regimes are found. These results show that overarching solutions for the tuning of quantum devices are enabled by machine learning.}, author = {Severin, B. and Lennon, D. T. and Camenzind, L. C. and Vigneau, F. and Fedele, F. and Jirovec, Daniel and Ballabio, A. and Chrastina, D. and Isella, G. and de Kruijf, M. and Carballido, M. J. and Svab, S. and Kuhlmann, A. V. and Geyer, S. and Froning, F. N. M. and Moon, H. and Osborne, M. A. and Sejdinovic, D. and Katsaros, Georgios and Zumbühl, D. M. and Briggs, G. A. D. and Ares, N.}, issn = {2045-2322}, journal = {Scientific Reports}, publisher = {Springer Nature}, title = {{Cross-architecture tuning of silicon and SiGe-based quantum devices using machine learning}}, doi = {10.1038/s41598-024-67787-z}, volume = {14}, year = {2024}, } @article{18602, abstract = {Semiconductor quantum dots (QDs) in planar germanium (Ge) heterostructures have emerged as front-runners for future hole-based quantum processors. Here, we present strong coupling between a hole charge qubit, defined in a double quantum dot (DQD) in planar Ge, and microwave photons in a high-impedance (Zr = 1.3 kΩ) resonator based on an array of superconducting quantum interference devices (SQUIDs). Our investigation reveals vacuum-Rabi splittings with coupling strengths up to g0/2π = 260 MHz, and a cooperativity of C ~ 100, dependent on DQD tuning. Furthermore, utilizing the frequency tunability of our resonator, we explore the quenched energy splitting associated with strong Coulomb correlation effects in Ge QDs. The observed enhanced coherence of the strongly correlated excited state signals the presence of distinct symmetries within related spin functions, serving as a precursor to the strong coupling between photons and spin-charge hybrid qubits in planar Ge. This work paves the way towards coherent quantum connections between remote hole qubits in planar Ge, required to scale up hole-based quantum processors.}, author = {De Palma, Franco and Oppliger, Fabian and Jang, Wonjin and Bosco, Stefano and Janik, Marian and Calcaterra, Stefano and Katsaros, Georgios and Isella, Giovanni and Loss, Daniel and Scarlino, Pasquale}, issn = {2041-1723}, journal = {Nature Communications}, publisher = {Springer Nature}, title = {{Strong hole-photon coupling in planar Ge for probing charge degree and strongly correlated states}}, doi = {10.1038/s41467-024-54520-7}, volume = {15}, year = {2024}, } @article{18653, abstract = {Charge sensing is a sensitive technique for probing quantum devices, of particular importance for spin-qubit readout. To achieve good readout sensitivities, the proximity of the charge sensor to the device to be measured is a necessity. However, this proximity also means that the operation of the device affects, in turn, the sensor tuning and ultimately the readout sensitivity. We present an approach for compensating for this crosstalk effect allowing for the gate voltages of the measured device to be swept in a 1-V × 1-V window while maintaining a sensor configuration chosen by a Bayesian optimizer. Our algorithm will hopefully be a major contribution to the suite of fully automated solutions required for the operation of large quantum device architectures.}, author = {Hickie, Joseph and Van Straaten, Barnaby and Fedele, Federico and Jirovec, Daniel and Ballabio, Andrea and Chrastina, Daniel and Isella, Giovanni and Katsaros, Georgios and Ares, Natalia}, issn = {2331-7019}, journal = {Physical Review Applied}, number = {6}, publisher = {American Physical Society}, title = {{Automated long-range compensation of an rf quantum dot sensor}}, doi = {10.1103/PhysRevApplied.22.064026}, volume = {22}, year = {2024}, } @misc{23037, abstract = {The data for all figures in the main text can be found in csv files in ASCII format in the corresponing folders. For Figures 4-6, the panels are numbered from top to bottom.}, author = {De Palma, Franco and Oppliger, Fabian and Jang, Wonjin and Bosco, Stefano and Janík, Marián and Calcaterra, Stefano and Katsaros, Georgios and Isella, Giovanni and Loss, Daniel and Scarlino, Pasquale}, publisher = {Zenodo}, title = {{Online data of "Strong hole-photon coupling in planar Ge for probing charge degree and strongly correlated states"}}, doi = {10.5281/zenodo.13935166}, year = {2024}, } @article{15018, abstract = {The epitaxial growth of a strained Ge layer, which is a promising candidate for the channel material of a hole spin qubit, has been demonstrated on 300 mm Si wafers using commercially available Si0.3Ge0.7 strain relaxed buffer (SRB) layers. The assessment of the layer and the interface qualities for a buried strained Ge layer embedded in Si0.3Ge0.7 layers is reported. The XRD reciprocal space mapping confirmed that the reduction of the growth temperature enables the 2-dimensional growth of the Ge layer fully strained with respect to the Si0.3Ge0.7. Nevertheless, dislocations at the top and/or bottom interface of the Ge layer were observed by means of electron channeling contrast imaging, suggesting the importance of the careful dislocation assessment. The interface abruptness does not depend on the selection of the precursor gases, but it is strongly influenced by the growth temperature which affects the coverage of the surface H-passivation. The mobility of 2.7 × 105 cm2/Vs is promising, while the low percolation density of 3 × 1010 /cm2 measured with a Hall-bar device at 7 K illustrates the high quality of the heterostructure thanks to the high Si0.3Ge0.7 SRB quality.}, author = {Shimura, Yosuke and Godfrin, Clement and Hikavyy, Andriy and Li, Roy and Aguilera Servin, Juan L and Katsaros, Georgios and Favia, Paola and Han, Han and Wan, Danny and de Greve, Kristiaan and Loo, Roger}, issn = {1369-8001}, journal = {Materials Science in Semiconductor Processing}, keywords = {Mechanical Engineering, Mechanics of Materials, Condensed Matter Physics, General Materials Science}, number = {5}, publisher = {Elsevier}, title = {{Compressively strained epitaxial Ge layers for quantum computing applications}}, doi = {10.1016/j.mssp.2024.108231}, volume = {174}, year = {2024}, } @unpublished{17136, abstract = {This paper focuses on Majority Dynamics in sparse graphs, in particular, as a tool to study internal cuts. It is known that, in Majority Dynamics on a finite graph, each vertex eventually either comes to a fixed state, or oscillates with period two. The empirical evidence acquired by simulations suggests that for random odd-regular graphs, approximately half of the vertices end up oscillating with high probability. We notice a local symmetry between oscillating and non-oscillating vertices, that potentially can explain why the fraction of the oscillating vertices is concentrated around $\frac{1}{2}$. In our simulations, we observe that the parts of random odd-regular graph under Majority Dynamics with high probability do not contain $\lceil \frac{d}{2} \rceil$-cores at any timestep, and thus, one cannot use Majority Dynamics to prove that internal cuts exist in odd-regular graphs almost surely. However, we suggest a modification of Majority Dynamics, that yields parts with desired cores with high probability.}, author = {Arkhipov, Pavel}, booktitle = {arXiv}, title = {{Majority dynamics and internal partitions of random regular graphs: Experimental results}}, doi = {10.48550/arXiv.2406.07026}, year = {2024}, } @article{18174, abstract = {We investigate the phase ordering (pattern formation) of systems of two-dimensional core–shell particles using Monte Carlo (MC) computer simulations and classical density functional theory (DFT). The particles interact via a pair potential having a hard core and a repulsive square shoulder. Our simulations show that on cooling, the liquid state structure becomes increasingly characterized by long wavelength density modulations and on further cooling forms a variety of other phases, including clustered, striped, and other patterned phases. In DFT, the hard core part of the potential is treated using either fundamental measure theory or a simple local density approximation, whereas the soft shoulder is treated using the random phase approximation. The different DFTs are benchmarked using large-scale grand-canonical-MC and Gibbs-ensemble-MC simulations, demonstrating their predictive capabilities and shortcomings. We find that having the liquid state static structure factor S(k) for wavenumber k is sufficient to identify the Fourier modes governing both the liquid and solid phases. This allows us to identify from easier-to-obtain liquid state data the wavenumbers relevant to the periodic phases and to predict roughly where in the phase diagram these patterned phases arise.}, author = {Wassermair, Michael and Kahl, Gerhard and Roth, Roland and Archer, Andrew J.}, issn = {1089-7690}, journal = {The Journal of chemical physics}, number = {12}, publisher = {AIP Publishing}, title = {{Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system}}, doi = {10.1063/5.0226954}, volume = {161}, year = {2024}, } @article{14653, abstract = {Mass spectrometry imaging (MSI) is a powerful analytical technique for the two-dimensional (2D) localization of chemicals on surfaces. Conventional MSI experiments require to predefine the surface of interest based on photographic or microscopic images. Typically, these boundaries can no longer be changed or adjusted once the experiment has been started. In terms of a more interactive approach we recently developed a pen-like ionization interface which is directly connected to the mass spectrometer. The device allows the user to ionize chemicals by desorption electrospray ionization (DESI) and to freely move the interface over a surface of interest. A mini camera, which is mounted on the tip of the pen, magnifies the desorption area and enables a simple positioning of the pen. The combination of optical data from the camera module and chemical data obtained by mass analysis facilitates a novel type of imaging experiment: interactive mass spectrometry imaging (IMSI). For this application, we present a novel approach for a robust, optical flow-based motion detection. While the live video stream from the camera is used to track the pen's motion across the surface a post-acquisition algorithm correlates the coordinates of the pen trajectory with respective mass spectra obtained from a simultaneous mass spectrometric data acquisition. This algorithm is no longer dependent on a single, manually applied optical marker on the sample surface, which has to be visible on all video frames throughout the analysis. The advanced DESI-IMSI method was successfully tested on inkjet-printed letters as well as mouse brain tissue samples. Validation of the results was done by comparing DESI-IMSI with standard DESI-MSI data.}, author = {Kluibenschedl, Florian and Ploner, Anna and Meisenbichler, Christina and Konrat, Robert and Müller, Thomas}, issn = {1387-3806}, journal = {International Journal of Mass Spectrometry}, publisher = {Elsevier}, title = {{Advanced motion tracking for interactive mass spectrometry imaging (IMSI)}}, doi = {10.1016/j.ijms.2023.117168}, volume = {495}, year = {2024}, }