cometadata/datacite-rtg-text-other-reclassification-records huggingface dataset:
High-order geometric integrators for the variational Gaussian approximation
Creators: name: Fereidani, Roya Moghaddasi
name: Vaníček, Jiří J. L.
Publisher: name: arXiv
Year: 2023
Subjects: subject: Quantum Physics (quant-ph)
subject: Computational Physics (physics.comp-ph)
subject: FOS: Physical sciences

description: Among the single-trajectory Gaussian-based methods for solving the time-dependent Schrödinger equation, the variational Gaussian approximation is the most accurate one. In contrast to Heller's original thawed Gaussian approximation, it is symplectic, conserves energy exactly, and may partially account for tunneling. However, the variational method is also much more expensive. To improve its efficiency, we symmetrically compose the second-order symplectic integrator of Faou and Lubich and obtain geometric integrators that can achieve an arbitrary even order of convergence in the time step. We demonstrate that the high-order integrators can speed up convergence drastically compared to the second-order algorithm and, in contrast to the popular fourth-order Runge-Kutta method, are time-reversible and conserve the norm and the symplectic structure exactly, regardless of the time step. To show that the method is not restricted to low-dimensional systems, we perform most of the analysis on a non-separable twenty-dimensional model of coupled Morse oscillators. We also show that the variational method may capture tunneling and, in general, improves accuracy over the non-variational thawed Gaussian approximation.
description: 17 pages, 11 figures
PRODIGEES Secondment Activity Report
Creators: name: Stewart, Benjamin
name: Reiners, Wulf
Publisher: name: Zenodo
Year: 2021
Subjects: staff
secondment
deliverable
proofs

description: The PRODIGEES Secondment Activity Report is a downloadable template which each staff member must adapt and complete during their secondment. The PRODIGEES Secondment Activity Report is a catalogue of a staff member's daily work, events, meetings, presentations, etc. during their secondment, as well as a repository for the proofs of one's secondment (i.e. Letter of Invitation, Secondment Arrival Letter, flight boarding passes, housing contract in host country, receipts from lab and field work, etc.). Once completed, the PRODIGEES Secondment Activity Report is to be signed by the staff member and the scientific advisor from the host institute, and then the report is to be forwarded to the PRODIGEES Project Manager for its eventual submission to the EU.
description: Horizon 2020 MSCA-RISE, Grant Agreement #873119
GHz sample excitation at the ALBA-PEEM
Creators: name: Khaliq, Muhammad Waqas
name: Álvarez, José M.
name: Camps, Antonio
name: González, Nahikari
name: Ferrer, José
name: Martinez-Carboneres, Ana
name: Prat, Jordi
name: Ruiz-Gómez, Sandra
name: Niño, Miguel Angel
name: Macià, Ferran
name: Aballe, Lucia
name: Foerster, Michael
Publisher: name: arXiv
Year: 2023
Subjects: subject: Soft Condensed Matter (cond-mat.soft)
subject: FOS: Physical sciences

description: We describe a setup that is used for high-frequency electrical sample excitation in a cathode lens electron microscope with the sample stage at high voltage as used in many synchrotron light sources. Electrical signals are transmitted by dedicated high-frequency components to the printed circuit board supporting the sample. Sub-miniature push-on connectors (SMP) are used to realize the connection in the ultra-high vacuum chamber, bypassing the standard feedthrough. A bandwidth up to 4 GHz with -6 dB attenuation was measured at the sample position, which allows to apply sub-nanosecond pulses. We describe different electronic sample excitation schemes and demonstrate a spatial resolution of 56 nm employing the new setup.
Sums of products of Ramanujan sums
Creators: name: Tóth, László
Publisher: name: arXiv
Year: 2011
Subjects: subject: Number Theory (math.NT)
subject: FOS: Mathematics
subject: 11A25, 11A07, 11N37

description: The Ramanujan sum $c_n(k)$ is defined as the sum of $k$-th powers of the primitive $n$-th roots of unity. We investigate arithmetic functions of $r$ variables defined as certain sums of the products $c_{m_1}(g_1(k))...c_{m_r}(g_r(k))$, where $g_1,..., g_r$ are polynomials with integer coefficients. A modified orthogonality relation of the Ramanujan sums is also derived.
description: 13 pages, revised
Application of pentacoordinated spirophosphorane as a new organocatalyst for the Michael addition reaction
Creators: name: Wang, Peipei
name: Li, Wanjiao
name: Han, Kehui
name: Guo, Yanchun
name: Zhao, Yufen
name: Cao, Shuxia
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: Biophysics
subject: Biochemistry
subject: Microbiology
subject: FOS: Biological sciences
subject: Genetics
subject: Molecular Biology
subject: Pharmacology
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: Sociology
subject: FOS: Sociology
subject: 69999 Biological Sciences not elsewhere classified
subject: Developmental Biology
subject: Computational Biology

description: Pentacoordinated spirophosphorane as a simple, effective and novel organocatalyst for the Michael addition reaction has been investigated. The bisaminoacyl spirophosphorane that possessed a thiourea-like moiety and an amine group was applied to the Michael addition reaction of 1, 3-dicarbonyl compound with β-nitrostyrene, affording the desired adduct in good yield. Furthermore, the mechanism of the Michael addition reaction catalyzed by spirophosphorane was proposed with the help of the analysis of single crystal structure, NMR experiments. It was identified that 1, 3-dicarbonyl compound and β-nitrostyrene formed hydrogen bonds with amine group and N-H groups of spirophosphorane catalyst, respectively. Then the two reactants approached each other, and the methylene of 1, 3-dicarbonyl compound attacked the olefin carbon of β-nitrostyrene to form nucleophilic addition product. This report is the first example of spirophosphorane as a novel organocatalyst to successfully catalyze the Michael addition reaction.
Isotope effects in the electronic spectra of ammonia from ab initio semiclassical dynamics
Creators: name: Klētnieks, Ēriks
name: Alonso, Yannick Calvino
name: Vaníček, Jiří J. L.
Publisher: name: arXiv
Year: 2023
Subjects: subject: Chemical Physics (physics.chem-ph)
subject: FOS: Physical sciences

description: Despite its simplicity, the single-trajectory thawed Gaussian approximation has proven useful for calculating vibrationally resolved electronic spectra of molecules with weakly anharmonic potential energy surfaces. Here, we show that the thawed Gaussian approximation can capture surprisingly well even more subtle observables, such as the isotope effects in the absorption spectra, and we demonstrate it on the four isotopologues of ammonia (NH$_{3}$, NDH$_{2}$, ND$_{2}$H, ND$_{3}$). The differences in their computed spectra are due to the differences in the semiclassical trajectories followed by the four isotopologues, and the isotope effects-narrowing of the transition band and reduction of the peak spacing-are accurately described by this semiclassical method. In contrast, the adiabatic harmonic model shows a double progression instead of the single progression seen in the experimental spectra. The vertical harmonic model correctly shows only a single progression but fails to describe the anharmonic peak spacing. Analysis of the normal-mode activation upon excitation provides insight into the elusiveness of the symmetric stretching progression in the spectra.
description: 25 pages, 5 figures
Security bounds for the eavesdropping collective attacks on general CV-QKD protocols
Creators: name: becir, ahmed
name: Wahiddin, Mohamed Ridza
Publisher: name: arXiv
Year: 2011
Subjects: subject: Quantum Physics (quant-ph)
subject: FOS: Physical sciences

description: This paper has been withdrawn.
description: This paper has been withdrawn by the author due to a crucial sign error in equation 45
Molecular modeling study of pyrrolidine derivatives as novel myeloid cell leukemia-1 inhibitors through combined 3D-QSAR, molecular docking, ADME/Tox and MD simulation techniques
Creators: name: Tabti, Kamal
name: Baammi, Soukayna
name: Sbai, Abdelouahid
name: Maghat, Hamid
name: Lakhlifi, Tahar
name: Bouachrine, Mohammed
Publisher: name: Taylor & Francis
Year: 2023
Subjects: Biochemistry
Pharmacology
Chemical Sciences not elsewhere classified
Biological Sciences not elsewhere classified
Information Systems not elsewhere classified
Cancer
Hematology

description: A series of pyrrolidine derivatives have been used to study the main structural requirements for designing novel Mcl-1 inhibitors. For this purpose, three models CoMSIA, CoMFA and HQSAR were generated using QSAR molecular modeling techniques. The statistical results of the CoMFA (Q2 = 0.689; R = 0.999; R2pred = 0.986), CoMSIA (Q2 = 0.614; R2 = 0.923; R2pred = 0.815) and HQSAR (Q2= 0.603; R2 = 0.662; R2pred = 0.743) models showed good stability and predictability. The results of the models were presented as contours and colored fragments indicating the favorable and unfavorable contribution to the inhibitory activity of Mcl-1. Based on the obtained results, four new compounds were designed with more potent predicted pIC50 inhibitory activity. The ADME/Tox results and the pharmacokinetic properties revealed that these four compounds are orally bioavailable and show good permeability. In addition the four compounds showing non-inhibitors of CYP3A4 and CYP2D6 with the exception of Pred03. At the level of toxicity profile, the compounds Pred01, Pred02 and Pred03 showed interesting results and showed no AMES toxicity, no hERG inhibition and no skin sensitization. Molecular docking results were used to uncover the mode of interaction between the ligand and key residues of protein binding site. Molecular docking results were supported by molecular simulation and binding free energy estimation (MMPBSA). These results demonstrate the stability of the analyzed compounds in the target protein binding site during a 100 ns trajectory. Finally, all these results create a strong lead to develop promising new Pyrrolidine-based inhibitors against Mcl-1. Communicated by Ramaswamy H. Sarma
SU(3) Landau gauge gluon and ghost propagators using the logarithmic lattice gluon field definition
Creators: name: Ilgenfritz, Ernst-Michael
name: Menz, Christoph
name: Müller-Preussker, Michael
name: Schiller, Arwed
name: Sternbeck, André
Publisher: name: arXiv
Year: 2010
Subjects: subject: High Energy Physics - Lattice (hep-lat)
subject: FOS: Physical sciences

description: We study the Landau gauge gluon and ghost propagators of SU(3) gauge theory, employing the logarithmic definition for the lattice gluon fields and implementing the corresponding form of the Faddeev-Popov matrix. This is necessary in order to consistently compare lattice data for the bare propagators with that of higher-loop numerical stochastic perturbation theory (NSPT). In this paper we provide such a comparison, and introduce what is needed for an efficient lattice study. When comparing our data for the logarithmic definition to that of the standard lattice Landau gauge we clearly see the propagators to be multiplicatively related. The data of the associated ghost-gluon coupling matches up almost completely. For the explored lattice spacings and sizes discretization artifacts, finite-size and Gribov-copy effects are small. At weak coupling and large momentum, the bare propagators and the ghost-gluon coupling are seen to be approached by those of higher-order NSPT.
description: 18 pages, 19 figures, 5 tables
Synthesis of 6-tert-butyl-3-dicyanomethylene-5-silagermyl- and digermyl-1,2,4-triazines
Creators: name: Ivanov, Sergey M.
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: Biophysics
subject: Space Science
subject: 29999 Physical Sciences not elsewhere classified
subject: FOS: Physical sciences
subject: Medicine
subject: Physiology
subject: FOS: Biological sciences
subject: Pharmacology
subject: 59999 Environmental Sciences not elsewhere classified
subject: FOS: Earth and related environmental sciences
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: 110309 Infectious Diseases
subject: FOS: Health sciences
subject: Plant Biology
subject: 60506 Virology

description: Fragmentation of the Ge–Ph bond in 2-(6-tBu-5-triphenylgermyl-2-R-4,5-dihydro-1,2,4-triazin-3(2H)-ylidene)malononitriles (R = Me, nBu) using lithium naphthalenide and further electrophile trapping with H+, Ph3SiCl or Ph3GeBr furnished the corresponding 5-Ph2HGe–, Ph3Si–Ph2Ge– or Ph3Ge–Ph2Ge– derivatives. In the case of R = CH2CO2tBu, metalation at the exocyclic methylene group was observed to give tert-butyl 7-amino-3-tBu-8-cyanopyrrolo[1,2-b][1,2,4]triazine-6-carboxylate as a result of cyclization/Ge atom elimination. Structures of the synthesized compounds were confirmed by spectral and XRD data.
Guidance for Catchment Groups to Develop Farm Plans
Creators: name: Sinner, Jim
name: Robb, Christina
name: Kilvington, Margaret
name: Tane, Paratene
name: Tadaki, Marc
name: Challies, Edward
Publisher: name: AgResearch
Year: 2024
Subjects: classificationCode: 3002
subject: Agriculture, land and farm management

description: Printable 4-step plan for catchment groups to develop effective farm plans (PDF, 1 page). To make farm plans an effective tool for improving waterways, we propose an approach based on catchment groups, with four key elements: identify outcomes, develop sub-catchment plans, partner with tangata whenua, then monitor and adapt.
First, focus on outcomes. Identify the main environmental objectives (such as swimming) and issues (such as E. coli) for the catchment. Then, identify local objectives and indicators for every sub-catchment. Objectives should be drawn from the regional council plan, but specifying objectives for each sub-catchment may require further discussion between council staff, farmers, communities and tangata whenua.
Second, identify and prioritise the actions that will most help achieve these sub-catchment objectives. Neighbouring landowners then work together to develop sub-catchment plans, showing where actions will be taken. Farmers and farm planners will then know what parts of GMP are appropriate on a particular farm and where a farmer needs to go further to achieve local objectives.
Planning together is more efficient for everyone, because it avoids the need to implement every GMP on every farm. For example, if restoring a wetland on one farm will make the biggest difference to a healthy waterway, other landowners could help with the work.
Third, partner with and empower tangata whenua. They are in it for the long haul, and Te Mana o te Wai - a key part of the government's policy - requires councils to work with iwi and hapū. Catchment groups that work successfully with tangata whenua will be in a strong position to demonstrate that they take their responsibilities seriously and are implementing a plan of action.
Fourth, monitor and adapt. To diagnose problems when and where they occur, catchment groups could play a greater role in monitoring in their own catchments. Tangata whenua should be involved to track progress and indicators based on mātauranga.
Optimal strategies for a game on amenable semigroups
Creators: name: Capraro, Valerio
name: Morrison, Kent
Publisher: name: arXiv
Year: 2011
Subjects: subject: Computer Science and Game Theory (cs.GT)
subject: Group Theory (math.GR)
subject: Probability (math.PR)
subject: FOS: Computer and information sciences
subject: FOS: Mathematics

description: The semigroup game is a two-person zero-sum game defined on a semigroup S as follows: Players 1 and 2 choose elements x and y in S, respectively, and player 1 receives a payoff f(xy) defined by a function f from S to [-1,1]. If the semigroup is amenable in the sense of Day and von Neumann, one can extend the set of classical strategies, namely countably additive probability measures on S, to include some finitely additive measures in a natural way. This extended game has a value and the players have optimal strategies. This theorem extends previous results for the multiplication game on a compact group or on the positive integers with a specific payoff. We also prove that the procedure of extending the set of allowed strategies preserves classical solutions: if a semigroup game has a classical solution, this solution solves also the extended game.
description: 17 pages. To appear in International Journal of Game Theory
Designing Mixed-Metal Electrocatalyst Systems for Photoelectrochemical Dinitrogen Activation
Creators: name: Kaur, Manpreet
name: Walker, Marc
name: Hindmarsh, Steven
name: Bolt, Charlotte
name: York, Stephen
name: Han, Yisong
name: Lees, Martin R.
name: Brinkert, Katharina
Publisher: name: arXiv
Year: 2023
Subjects: subject: Materials Science (cond-mat.mtrl-sci)
subject: Chemical Physics (physics.chem-ph)
subject: FOS: Physical sciences

description: Efficient artificial photosynthesis systems are currently realized as catalyst- and surfacefunctionalized photovoltaic tandem- and triple-junction devices, enabling photoelectrochemical (PEC) water oxidation while simultaneously recycling CO2 and generating hydrogen as a solar fuel for storable renewable energy. Although PEC systems also bear advantages for the activation of dinitrogen - such as a high system tunability with respect to the electrocatalyst integration and a directly controllable electron flux to the anchoring catalyst through the adjustability of incoming irradiation - only a few PEC devices have been developed and investigated for this purpose. We have developed a series of photoelectrodeposition procedures to deposit mixed-metal electrocatalyst nanostructures directly on the semiconductor surface for light-assisted dinitrogen activation. These electrocatalyst compositions containing Co, Mo and Ru in different atomic ratios follow previously made recommendations of metal compositions for dinitrogen reduction and exhibit different physical properties. XPS studies of the photoelectrode surfaces reveal that our electrocatalyst films are to a large degree nitrogen-free after their fabrication, which is generally difficult to achieve with traditional magnetron sputtering or e-beam evaporation techniques. Initial chronoamperometric measurements of the p-InP photoelectrode coated with the Co-Mo alloy electrocatalyst show higher photocurrent densities in the presence of N2(g) than in the presence of Ar at -0.09 V vs RHE. Indications of successful dinitrogen activation have also been found in consecutive XPS studies, where both, N 1s and Mo 3d spectra, reveal evidence of nitrogen-metal interactions.
Retinoic acid shows direct parasiticidal activity by targeting ergosterol pathway in Leishmania donovani: a potential therapeutic advancement
Creators: name: Prakash, Satya
name: Kumar, Ambak
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biochemistry
subject: Physical Sciences not elsewhere classified
subject: Medicine
subject: Microbiology
subject: FOS: Biological sciences
subject: Molecular Biology
subject: Pharmacology
subject: Ecology

description: Visceral leishmaniasis (VL) is an infectious disease caused by Leishmania donovani parasite in Indian subcontinent and is life-threatening. It primarily inflicts the malnourished population. There is little therapeutic advancement in the last one decade or more, as the available drugs show adverse effects, complex long treatment, high cost and drug resistance. Here, in a concerted approach, we intended to address the malnutrition as well as the parasite load with a single modality. Our earlier findings show the protective effects of retinoic acid (RA) in controlling the parasite load in infected macrophages (mφ) and restores their M1 phenotype. RA also restores the levels of cellular cholesterol in infected mφ. In this process, we observed loss of ergosterol in the parasite upon treatment with RA. Hence, we hypothesized that RA, besides boosting the parasiticidal mechanism in mφ, may also target the sterol pathway in the parasite by targeting sterol 24-C methyltransferase (SMT). SMT plays an essential role in the formation of ergosterol, required for growth and viability in Leishmania species. Therefore, we predicted as well as validated the 3D structure of SMT protein and performed the quality check. RA showed −9.9 free binding energy towards SMT which is higher than any of its derivatives. The molecular dynamics showed stable conjugate and the in vitro testing showed a reduction by ∼ twofold in the parasite number upon RA treatment. Importantly, it showed a loss of ergosterol possibly due to the inhibition of SMT protein. Our finding showed direct parasiticidal function of RA which is of significance in terms of therapeutic advancement. Communicated by Ramaswamy H. Sarma
A new tricomponent reaction for the synthesis of symmetric and asymmetric alkyl bisphosphoramidates
Creators: name: Franco-Pérez, Marco
name: Castrejón-Flores, José Luis
name: González-González, Stephany
name: Landa, Israel Bonilla
name: Zamudio-Medina, Angel
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: Biochemistry
subject: Medicine
subject: Microbiology
subject: FOS: Biological sciences
subject: Molecular Biology
subject: Biotechnology
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: Sociology
subject: FOS: Sociology
subject: Immunology
subject: FOS: Clinical medicine
subject: 69999 Biological Sciences not elsewhere classified
subject: 110309 Infectious Diseases
subject: FOS: Health sciences

description: A novel three-component one-pot reaction procedure was designed for the synthesis of symmetric and asymmetric bisphosphoramidate derivatives. Our key reactants were a set of four aliphatic diamines, which individually react with two different phosphoryl chloride derivatives (N,N,N′,N′-tetramethylphosphorodiamide chloride and diphenyl phosphoryl chloride). A total of 10 products, six of them none reported before, were synthetized. The proposed experimental procedure does not involve any catalyst and proceeds under routine experimental conditions (room temperature and 1 atm). Each synthesized compound was characterized by NMR (1H, 13C, and 31P) spectroscopy and mass spectrometry.
Uncertainty Relation Revisited from Quantum Estimation Theory
Creators: name: Watanabe, Yu
name: Sagawa, Takahiro
name: Ueda, Masahito
Publisher: name: arXiv
Year: 2010
Subjects: subject: Quantum Physics (quant-ph)
subject: FOS: Physical sciences

description: By invoking quantum estimation theory we formulate bounds of errors in quantum measurement for arbitrary quantum states and observables in a finite-dimensional Hilbert space. We prove that the measurement errors of two observables satisfy Heisenberg's uncertainty relation, find the attainable bound, and provide a strategy to achieve it.
description: manuscript including 4 pages and 2 figures
A study of Higgs CPCP properties using the Higgs Characterization Model and top associated production
Creators: name: Mosny, Martin
name: Weiglein, Georg
name: Bahl, Henning
name: Stefaniak, Tim
name: Saimpert, Matthias
Publisher: name: Deutsches Elektronen-Synchrotron, DESY, Hamburg
Year: 2019

description: This study utilises the Higgs Characterization model to investigate the CP properties of the Higgs coupling to the top quark using the $tH$ and $t\bar{t}H$ generation processes. This is done via simulations of proton-proton collisions with ATLAS detector conditions, which are calculated for seven different CP eigenstates using MadGraph5_aMC@NLO. Three orthogonal categories of cuts are subsequently implemented to find the cut efficiencies, which are used in conjunction with the cross-section to find the signal strength. Comparing the signal strength with experimental results shows that one cannot yet conclusively rule out any Higgs CP eigenstates. Analysing histograms showed that the most CP sensitive variables were the transverse momenta of the Higgs, leptons and photons, which showed a hardening as the Higgs coupling became CP odd.
Strengths and limitations of the adiabatic exact-exchange kernel for total energy calculations
Creators: name: Hellgren, Maria
name: Baguet, Lucas
Publisher: name: arXiv
Year: 2023
Subjects: subject: Chemical Physics (physics.chem-ph)
subject: Materials Science (cond-mat.mtrl-sci)
subject: FOS: Physical sciences

description: We investigate the adiabatic approximation to the exact-exchange kernel for calculating correlation energies within the adiabatic-connection fluctuation-dissipation framework of time-dependent density functional theory. A numerical study is performed on a set of systems having bonds of different character (H$_2$ and N$_2$ molecules, H-chain, H$_2$-dimer, solid-Ar and the H$_2$O-dimer). We find that the adiabatic kernel can be sufficient in strongly bound covalent systems, yielding similar bond lengths and binding energies. However, for non-covalent systems the adiabatic kernel introduces significant errors around equilibrium geometry, systematically overestimating the interaction energy. The origin of this behaviour is investigated by studying a model dimer composed of one-dimensional closed-shell atoms interacting via soft-Coulomb potentials. The kernel is shown to exhibit a strong frequency dependence at small to intermediate atomic separation that affects both the low-energy spectrum and the exchange-correlation hole obtained from the corresponding diagonal of the two-particle density matrix.
description: 10 pages, 8 figures
2-Phenoxyethyldiphenylphosphine oxide as an equivalent of diphenylvinylphosphine oxide in nucleophilic additions
Creators: name: Bondarenko, Natalia A.
name: Tcarkova, Kseniia V.
name: Belus', Svetlana K.
name: Artyushin, Oleg I.
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: Biophysics
subject: Biochemistry
subject: Space Science
subject: Medicine
subject: Genetics
subject: FOS: Biological sciences
subject: Physiology
subject: 59999 Environmental Sciences not elsewhere classified
subject: FOS: Earth and related environmental sciences
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: Ecology
subject: Inorganic Chemistry

description: A facile method for the synthesis of β-functionalized ethyldiphenylphosphine oxides is developed based on readily available 2-phenoxyethyldiphenylphosphine oxide used as an equivalent of diphenylvinylphosphine oxide in the reactions of addition of different PH- and NH-nucleophiles in DMSO in the presence of KOH. The transformations of labile phosphine oxides of a general formula Ph2P(O)CH2CH2OR, where R = Ph, H, or Ph2P(O)CH = CH2, in aq.KOH/DMSO and solid KOH/DMSO systems are explored in the absence of nucleophilic reagents.
Modeling the long term dynamics of pre-vaccination pertussis
Creators: name: Rozhnova, Ganna
name: Nunes, Ana
Publisher: name: arXiv
Year: 2011
Subjects: subject: Populations and Evolution (q-bio.PE)
subject: Statistical Mechanics (cond-mat.stat-mech)
subject: Biological Physics (physics.bio-ph)
subject: Medical Physics (physics.med-ph)
subject: FOS: Biological sciences
subject: FOS: Physical sciences

description: The dynamics of strongly immunizing childhood infections is still not well understood. Although reports of successful modeling of several incidence data records can be found in the literature, the key determinants of the observed temporal patterns have not been clearly identified. In particular, different models of immunity waning and degree of protection applied to disease and vaccine induced immunity have been debated in the literature on pertussis. Here we study the effect of disease acquired immunity on the long term patterns of pertussis prevalence. We compare five minimal models, all of which are stochastic, seasonally forced, well-mixed models of infection based on susceptible-infective-recovered dynamics in a closed population. These models reflect different assumptions about the immune response of naive hosts, namely total permanent immunity, immunity waning, immunity waning together with immunity boosting, reinfection of recovered, and repeat infection after partial immunity waning. The power spectra of the output prevalence time series characterize the long term dynamics of the models. For epidemiological parameters consistent with published data for pertussis, the power spectra show quantitative and even qualitative differences that can be used to test their assumptions by comparison with ensembles of several decades long pre-vaccination data records. We illustrate this strategy on two publicly available historical data sets.
description: paper (31 pages, 11 figures, 1 table) and supplementary material (19 pages, 5 figures, 2 tables)
Improving water oxidation with iridium catalysts
Creators: name: Zhou, Hao
Publisher: name: University of British Columbia
Year: 2024

description: Oxygen evolution reaction (OER) is a chemical process to generate molecular dioxygen from water. The process involves the liberation of four protons and electrons, and normally requires a high overpotential to break O-H bonds and form O-O bonds. The development of efficient OER strategies in water oxidation (WO) and the understanding of such catalytic systems have therefore been a major focus in the drive for a cleaner energy alternative. In this thesis, we proposed and evaluated a plausible catalytic mechanism mediated by a benchmark molecular iridium catalyst with the help of density functional theory (DFT) calculation. From such studies, we noticed the direct participation of ligand in the oxo-oxo coupling process, which may lower the activation energy for this rate determining step of the OER. Inspired by the computational studies, we designed and synthesized a series of novel half-sandwich Cp*Irᴵᴵᴵ complexes (Cp* = C₅Me₅-) based on amino acid ligands. These catalysts showed impressive turnover number (TON) and turnover frequency (TOF) when using sodium periodate as the sacrificial oxidants (SOs). While using tetravalent cerium salts as the primary tool to evaluate the catalytical performance of such catalysts, we observed that rapid hydrolysis of tetravalent cerium formed cerium oxide nanoparticles (NPs), even in a strongly acidic environment (e.g., 0.1 M HNO₃ solution). The solution structures of such systems have been successfully characterized by modern small-angle X-ray scattering (SAXS) and X-ray absorption spectroscopy (XAS) techniques. These results provide valuable insights for computational-aid catalyst design and highlight the importance of SOs when examining the catalytical performance of OER.
Mirror-protected Majorana zero modes in $f$-wave multilayer graphene superconductors
Creators: name: Phong, Võ Ti\'ên
name: Sainz-Cruz, Héctor
name: Mele, Eugene J.
name: Guinea, Francisco
Publisher: name: arXiv
Year: 2023
Subjects: subject: Superconductivity (cond-mat.supr-con)
subject: Mesoscale and Nanoscale Physics (cond-mat.mes-hall)
subject: FOS: Physical sciences

description: Inspired by recent experimental discoveries of superconductivity in chirally-stacked and twisted multilayer graphene, we study models of $f$-wave superconductivity on the honeycomb lattice with arbitrary numbers of layers. These models respect a mirror symmetry that allows classification of the bands by a mirror-projected winding number $ν_\pm$. For odd numbers of layers, the systems are topologically nontrivial with $ν_\pm = \pm 1$. Along each mirror-preserving edge in armchair nanoribbons, there are two protected Majorana zero modes. These modes are present even if the sample is finite in both directions, such as in rectangular and hexagonal flakes. Crucially, zero modes can also be confined to vortex cores, which can be created by a magnetic field or localized magnetic impurities and accessed by local scanning probes. Finally, we apply these models to twisted bilayer and trilayer systems, which also feature boundary-projected and vortex-confined zero modes. Since vortices are experimentally accessible, our study suggests that superconducting multilayer graphene systems are promising platforms to create and manipulate Majorana zero modes.
description: Comments are greatly appreciated. 8 + 22 pages with 4 + 15 figures
Using a Bayesian-Inference Approach to Calibrating Models for Simulation in Robotics
Creators: name: Unjhawala, Huzaifa Mustafa
name: Zhang, Ruochun
name: Hu, Wei
name: Wu, Jinlong
name: Serban, Radu
name: Negrut, Dan
Publisher: name: arXiv
Year: 2023
Subjects: subject: Robotics (cs.RO)
subject: FOS: Computer and information sciences
subject: I.6.5

description: In robotics, simulation has the potential to reduce design time and costs, and lead to a more robust engineered solution and a safer development process. However, the use of simulators is predicated on the availability of good models. This contribution is concerned with improving the quality of these models via calibration, which is cast herein in a Bayesian framework. First, we discuss the Bayesian machinery involved in model calibration. Then, we demonstrate it in one example: calibration of a vehicle dynamics model that has low degree of freedom count and can be used for state estimation, model predictive control, or path planning. A high fidelity simulator is used to emulate the ``experiments'' and generate the data for the calibration. The merit of this work is not tied to a new Bayesian methodology for calibration, but to the demonstration of how the Bayesian machinery can establish connections among models in computational dynamics, even when the data in use is noisy. The software used to generate the results reported herein is available in a public repository for unfettered use and distribution.
description: 19 pages, 42 figures
Design and synthesis of novel 2,4,5-thiazole derivatives as 6-APA mimics and antimicrobial activity evaluation
Creators: name: Nuha, Demokrat
name: Evren, Asaf Evrim
name: Cankılıç, Meral Yılmaz
name: Yurttaş, Leyla
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: Biochemistry
subject: Pharmacology
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: 80699 Information Systems not elsewhere classified
subject: FOS: Computer and information sciences
subject: Plant Biology
subject: FOS: Biological sciences

description: Nine new thiazole derivatives were synthesized considering 6-acetyl penicillanic acid (6-APA) and investigated for their antimicrobial activity. Ethyl 2-(2-mercaptoacetamido)-4-methylthiazole-5-carboxylate derivatives (3a–3i) were gained with a two-step synthetic method using conventional Hantzsch thiazole synthesis. The structural elucidation of the compounds was performed by 1H-NMR, 13C-NMR spectral data and HRMS. All compounds were tested on eleven bacteria and sixteen fungi species and minimum inhibitory concentration (MIC) was determined for each. Compounds 3d (4-methyl-2-(2-((5-methyl-1,3,4-thiadiazol-2-yl), 3f (4-methyl-2-(2-((5-nitro-1H-benzimidazol-2-yl) and 3g (4-methyl-2-(2-((5-methyl-4H-1,2,4-triazol-3-yl) bearing thiazole, 5-nitrobenzimidazole and triazole rings respectively exhibited high antimicrobial activity against most of the strains. In silico physicochemical properties were calculated for the compounds and it was detected that they comply with the rules of drug availability.
Discovery Potential for Low-Scale Gauge Mediation at Early LHC
Creators: name: Nakamura, Eita
name: Shirai, Satoshi
Publisher: name: arXiv
Year: 2010
Subjects: subject: High Energy Physics - Phenomenology (hep-ph)
subject: High Energy Physics - Experiment (hep-ex)
subject: FOS: Physical sciences

description: Low-scale gauge-mediated supersymmetry(SUSY)-breaking (GMSB) models with gravitino mass m_{3/2}<16 eV are attractive, since there are no flavor and cosmological problems. In this paper, we thoroughly study the collider signal in the case that the next-to-lightest SUSY particle is the bino or slepton and investigate the discovery potential of the LHC. Our result is applicable to a wider class of GMSB models other than the minimal GMSB models and we pay particular attention to realistic experimental setups. We also apply our analysis to the minimal GMSB models with a metastable SUSY-breaking vacuum and we show, by requiring sufficient stability of the SUSY-breaking vacuum, these models can be tested at an early stage of the LHC.
description: 21 pages, 7 figures.Texts in section 3.2.2 and 3.2.4 are revised. Captions changed
Experimental measurement of the geometric phase of non-geodesic circles
Creators: name: Voitiv, Andrew A.
name: Lusk, Mark T.
name: Siemens, Mark E.
Publisher: name: arXiv
Year: 2023
Subjects: subject: Optics (physics.optics)
subject: FOS: Physical sciences

description: We present and implement a method for the experimental measurement of geometric phase of non-geodesic (small) circles on any SU(2) parameter space. This phase is measured by subtracting the dynamic phase contribution from the total phase accumulated. Our design does not require theoretical anticipation of this dynamic phase value and the methods are generally applicable to any system accessible to interferometric and projection measurements. Experimental implementations are presented for two settings: (1) the sphere of modes of orbital angular momentum, and (2) the Poincaré sphere of polarizations of Gaussian beams.
Membrane stress tensor in the presence of lipid density and composition inhomogeneities
Creators: name: Bitbol, Anne-Florence
name: Peliti, Luca
name: Fournier, Jean-Baptiste
Publisher: name: arXiv
Year: 2010
Subjects: subject: Soft Condensed Matter (cond-mat.soft)
subject: Biological Physics (physics.bio-ph)
subject: FOS: Physical sciences

description: We derive the expression of the stress tensor for one and two-component lipid membranes with density and composition inhomogeneities. We first express the membrane stress tensor as a function of the free-energy density by means of the principle of virtual work. We then apply this general result to a monolayer model which is shown to be a local version of the area-difference elasticity (ADE) model. The resulting stress tensor expression generalizes the one associated with the Helfrich model, and can be specialized to obtain the one associated with the ADE model. Our stress tensor directly gives the force exchanged through a boundary in a monolayer with density and composition inhomogeneities. Besides, it yields the force density, which is also directly obtained in covariant formalism. We apply our results to study the forces induced in a membrane by a local perturbation.
description: 14 pages, 5 figures, submitted to Eur. Phys. J. E
ns-O-RAN: Simulating O-RAN 5G Systems in ns-3
Creators: name: Lacava, Andrea
name: Bordin, Matteo
name: Polese, Michele
name: Sivaraj, Rajarajan
name: Zugno, Tommaso
name: Cuomo, Francesca
name: Melodia, Tommaso
Publisher: name: arXiv
Year: 2023
Subjects: subject: Networking and Internet Architecture (cs.NI)
subject: Distributed, Parallel, and Cluster Computing (cs.DC)
subject: FOS: Computer and information sciences

description: O-RAN is radically shifting how cellular networks are designed, deployed and optimized through network programmability, disaggregation, and virtualization. Specifically, RAN Intelligent Controllers (RICs) can orchestrate and optimize the Radio Access Network (RAN) operations, allowing fine-grained control over the network. RICs provide new approaches and solutions for classical use cases such as on-demand traffic steering, anomaly detection, and Quality of Service (QoS) management, with an optimization that can target single User Equipments (UEs), slices, cells, or entire base stations. While this comes with the potential to enable intelligent, programmable RANs, there are still significant challenges to be faced, primarily related to data collection at scale, development and testing of custom control logic for the RICs, and availability of Open RAN simulation and experimental tools for the research and development communities. To address this, we introduce ns-O-RAN, a software integration between a real-world near-real-time RIC and an ns-3 simulated RAN which provides a platform for researchers and telco operators to build, test and integrate xApps. ns-O-RAN extends a popular Open RAN experimental framework (OpenRAN Gym) with simulation capabilities that enable the generation of realistic datasets without the need for experimental infrastructure. We implement it as a new open-source ns-3 module that uses the E2 interface to connect different simulated 5G base stations with the RIC, enabling the exchange of E2 messages and RAN KPMs to be consumed by standard xApps. Furthermore, we test ns-O-RAN with the OSC and OpenRAN Gym RICs, simplifying the onboarding from a test environment to production with real telecom hardware controlled without major reconfigurations required. ns-O-RAN is open source and publicly available, together with quick-start tutorials and documentation.
description: 10 pages, 6 figures, 1 table, 5 listings. Accepted at the 2023 Workshop on ns-3 (WNS3 2023), June 28-29, 2023, Arlington, VA, USA. ACM, New York, NY, USA
Exploring New Physics in the C7-C7' plane
Creators: name: Descotes-Genon, Sebastien
name: Ghosh, Diptimoy
name: Matias, Joaquim
name: Ramon, Marc
Publisher: name: arXiv
Year: 2011
Subjects: subject: High Energy Physics - Phenomenology (hep-ph)
subject: High Energy Physics - Experiment (hep-ex)
subject: FOS: Physical sciences

description: The Wilson coefficient C7 governing the radiative electromagnetic decays of B meson has been calculated to a very high accuracy in the Standard Model, but experimental bounds on either the magnitude or the sign of C7 are often model-dependent. In the present paper, we attempt at constraining both the magnitude and sign of C7 using a systematic approach. We consider already measured observables like the branching ratios of B \rightarrow Xs mu+ mu- and B \rightarrow Xs gamma, the isospin and CP asymmetries in B \rightarrow K* gamma, as well as AFB and FL in B \rightarrow K*l+l-. We also discuss the transverse observable AT2 which, once measured, may help to disentangle some of the scenarios considered. We explore the constraints on C7, C9, C10 as well as their chirality-flipped counterparts. Within our framework, we find that we need to extend the constraints up to 1.6 sigma to allow for the "flipped-sign solution" of C7. The SM solution for C7 exhibits a very mild tension if New Physics is allowed in dipole operators only. We provide semi-numerical expressions for all these observables as functions of the relevant Wilson coefficients at the low scale.
description: 54 pages, 16 figures, 15 tables. Normalization factor introduced for the integrated AFB and FL in Sec.2.5 (Eq.2.35-2.38). Conclusions unchanged. Not updated in JHEP
Укрепление финансовой устойчивости организации как фактор обеспечения ее экономической безопасности
Creators: name: Костенко М. В.
name: Шибанихин Е. А.
Publisher: name: Colloquium-journal
Year: 2019
Subjects: финансовая устойчивость
экономическая безопасность
финансы
организация
financial sustainability
economic security
finance
organization

description: В данной статье рассмотрена взаимосвязь финансовой устойчивости с экономической безопасностью компании. Особое внимание уделяется тому, что финансовая устойчивость становится главным условием обеспечения экономической безопасности предприятия и ее главным элементом.
description: This article discusses the relationship of financial stability with the economic security of the company. Special attention is paid to the fact that financial stability becomes the main condition for ensuring the economic security of the enterprise and its main element.
Automatic grid construction for few-body quantum mechanical calculations
Creators: name: Roudnev, Vladimir
name: Cavagnero, Michael
Publisher: name: arXiv
Year: 2010
Subjects: subject: Computational Physics (physics.comp-ph)
subject: Atomic and Molecular Clusters (physics.atm-clus)
subject: FOS: Physical sciences

description: An algorithm for generating optimal nonuniform grids for solving the two-body Schrödinger equation is developed and implemented. The shape of the grid is optimized to accurately reproduce the low-energy part of the spectrum of the Schrödinger operator. Grids constructed this way are applicable to more complex few-body systems where the number of grid points is a critical limitation to numerical accuracy. The utility of the grid generation for improving few-body calculations is illustrated through an application to bound states of He trimers.
Potential drug candidates as P-glycoprotein inhibitors to reverse multidrug resistance in cancer: an in silico drug discovery study
Creators: name: Ibrahim, Mahmoud A. A.
name: Abdeljawaad, Khlood A. A.
name: Jaragh-Alhadad, Laila A.
name: Oraby, Hesham Farouk
name: Atia, Mohamed A. M.
name: Alzahrani, Othman R.
name: Mekhemer, Gamal A. H.
name: Moustafa, Mahmoud F.
name: Shawky, Ahmed M.
name: Sidhom, Peter A.
name: Abdelrahman, Alaa H. M.
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Space Science
subject: Medicine
subject: Genetics
subject: FOS: Biological sciences
subject: Pharmacology
subject: Biotechnology
subject: Chemical Sciences not elsewhere classified
subject: Biological Sciences not elsewhere classified
subject: Information Systems not elsewhere classified

description: The failure of chemotherapy in the treatment of carcinoma is mainly due to the development of multidrug resistance (MDR), which is largely caused by the overexpression of P-glycoprotein (P-gp/ABCB1/MDR1). Until recently, the 3D structure of the P-gp transporter has not been experimentally resolved, which restricted the discovery of prospective P-gp inhibitors utilizing in silico techniques. In this study, the binding energies of 512 drug candidates in clinical or investigational stages were assessed as potential P-gp inhibitors employing in silico methods. On the basis of the available experimental data, the performance of the AutoDock4.2.6 software to predict the drug-P-gp binding mode was initially validated. Molecular docking and molecular dynamics (MD) simulations combined with molecular mechanics-generalized Born surface area (MM-GBSA) binding energy computations were subsequently conducted to screen the investigated drug candidates. Based on the current results, five promising drug candidates, namely valspodar, dactinomycin, elbasvir, temsirolimus, and sirolimus, showed promising binding energies against P-gp transporter with ΔGbinding values of −126.7, −112.1, −111.9, −102.9, and −101.4 kcal/mol, respectively. The post-MD analyses revealed the energetical and structural stabilities of the identified drug candidates in complex with the P-gp transporter. Furthermore, in order to mimic the physiological conditions, the potent drugs complexed with the P-gp were subjected to 100 ns MD simulations in an explicit membrane-water environment. The pharmacokinetic properties of the identified drugs were predicted and demonstrated good ADMET characteristics. Overall, these results indicated that valspodar, dactinomycin, elbasvir, temsirolimus, and sirolimus hold promise as prospective P-gp inhibitors and warrant further invitro/invivo investigations. Communicated by Ramaswamy H. Sarma