Our Work

What's Changed fix: raise ValueError for unparseable SMILES and short conformer embeddings by @PythonFZ in https://github.com/zincware/molify/pull/130 perf: compute ase2networkx bonds from sparse nei…

What's Changed fix: raise ValueError for unparseable SMILES and short conformer embeddings by @PythonFZ in https://github.com/zincware/molify/pull/130 perf: compute ase2networkx bonds from sparse neighbor pairs by @PythonFZ in https://github.com/zincware/molify/pull/132 feat: add molify.repeat to tile periodic boxes with their connectivity by @PythonFZ in https://github.com/zincware/molify/pull/131 refactor: read atoms.info['connectivity'] through one shared helper by @PythonFZ in https://github.com/zincware/molify/pull/133 chore: upgrade locked dependencies and pre-commit hooks by @PythonFZ in https://github.com/zincware/molify/pull/136 Full Changelog: https://github.com/zincware/molify/compare/v0.2.6...v0.2.7

Diante desse problema, o objetivo geral consiste em discutir como a valorização de narrativas locais no ensino de História pode operar como estratégia de fortalecimento da …

Diante desse problema, o objetivo geral consiste em discutir como a valorização de narrativas locais no ensino de História pode operar como estratégia de fortalecimento da identidade cultural. Como objetivos específicos, busca-se examinar as relações entre memória, pertencimento e formação da consciência histórica; analisar as narrativas locais como fontes de conhecimento, com atenção à memória oral, aos saberes comunitários e às vozes historicamente sub-representadas; e discutir formas de inserção dessas narrativas no currículo e nas práticas pedagógicas. O estudo adota abordagem bibliográfica e teórico-reflexiva, reunindo livros, capítulos, artigos, teses e dissertações vinculados aos campos da memória, história oral, educação histórica, história local e identidade. O percurso argumentativo organiza-se em três capítulos, iniciando pela relação entre ensino de História, memória e identidade, avançando para o estatuto das narrativas locais e encerrando com a discussão de currículo, práticas pedagógicas, possibilidades e limites de sua utilização no contexto escolar.

Les administrations publiques restent, de nos jours, confronter à des défis liés à la gouvernance financière. L’audit interne joue donc un rôle crucial d…

Les administrations publiques restent, de nos jours, confronter à des défis liés à la gouvernance financière. L’audit interne joue donc un rôle crucial dans les prises de décision stratégique. Il contribue à la prévention des irrégularités, à l’optimisation des processus financiers et au renforcement du dispositif de contrôle interne. Il fournit des informations objectives et fiables sur les performances organisationnelles, les risques et les processus internes, ce qui aide les dirigeants à adopter des stratégies plus éclairées et efficientes. L’intérêt principal de notre recherche est d’analyser l’impact de l’audit interne sur les prises de décision stratégique, en adoptant une approche structurée pour synthétiser les connaissances disponibles sur la contribution de l’audit interne dans les décisions stratégiques liées à la gouvernance financière publique. Les résultats de cette analyse montrent que l’audit joue un rôle clé dans le processus de décision notamment la maîtrise des risques, la réduction de l’asymétrie d’informations, la création de valeur, l’éclairage et la prospective. Ils enrichissent les recherches précédemment menées, en se focalisant sur la mission de l’audit interne définie dans les nouvelles Normes d’audit interne. Les travaux de notre recherche se heurtent également à des limites méthodologiques et contextuelles notamment le biais de contexte, les difficultés de quantification, et l’approche trop normative.   Mots-clés : Audit interne ; Gouvernance financière publique ; décision stratégique ; Contrôle interne.  

Privacy-derived scientific materials for controlled studies of evidence access and adverse product content in AI assessment. The supplement contains synthetic materials, prompts, recorded model answer…

Privacy-derived scientific materials for controlled studies of evidence access and adverse product content in AI assessment. The supplement contains synthetic materials, prompts, recorded model answers, terminal failures, assignment mappings, original stage-specific scoring and statistical implementations, reference results, and an offline CPU replay entrypoint. It includes the main local studies, the hosted-model study, historical screening, two common-interface qualification rounds, and the exploratory two-model pilot. Screening and development records are kept distinct from formal comparisons; reused answer aliases are not independent generations. The qualification amendment was made after qualification and before the exploratory pilot, and the subsequent proposed formal extension was not run. The findings do not establish a general advantage of pre-event defense, equivalence, or broad robustness. This is a redacted scientific derivative with a new integrity manifest: account authorizations, user dialogue, machine paths, hardware logs, original provider envelopes, encrypted reasoning, native token journals and model weights are excluded. CPU replay reproduces scores and statistics from the released scientific records; it does not regenerate answers or repeat the original private token/authorization/environment audits.

Reproducibility package v2.1.1 for the associated Genome Biology and Evolution manuscript. It contains the Snakemake workflow, frozen sample and event metadata, processed multi-k results, 1,000-replic…

Reproducibility package v2.1.1 for the associated Genome Biology and Evolution manuscript. It contains the Snakemake workflow, frozen sample and event metadata, processed multi-k results, 1,000-replicate composition-null outputs, event-level and sensitivity analyses, manuscript figures, phylogenetic audit outputs, and provenance checksums.

We analysed genome sequences of Escherichia coli, Klebsiella pneumoniae, Enterobacter cloacae complex, Acineobacter baumannii, and Pseudomonas aeruginosa collected from the NCBI Pathogen Detection dat…

We analysed genome sequences of Escherichia coli, Klebsiella pneumoniae, Enterobacter cloacae complex, Acineobacter baumannii, and Pseudomonas aeruginosa collected from the NCBI Pathogen Detection database on 22 Oct 2025 for species confirmation, MLST assignment, and AMR genotype annotation. For AMR genotype annotation we used NCBI AMRFinderPlus version 4.0.3 and the associated database accessed on 22 October 2025 and Resfinder version 4.1 with the database version 2.6.0. For each of these five pathogens, we created two data tables and uploaded here: (1) Isolate metadata, MLST, and ARMFinderPlus annotations combined, one row per genome accession number; (2) Isolate metadata, MLST, and Resfinder annotations combined, one row per genome accession number.

Supplementary media for the article Polyelectrolyte Brushes on Charged Electrodes: Coarse-Grained Molecular Dynamics with Grand Canonical Ion Exchange (O. Rud, O. V. Borisov).sweep_c0.1_186d523a_flash…

Supplementary media for the article Polyelectrolyte Brushes on Charged Electrodes: Coarse-Grained Molecular Dynamics with Grand Canonical Ion Exchange (O. Rud, O. V. Borisov).sweep_c0.1_186d523a_flash_cycles4k.mp4, sweep_c0.01_7f30e8dd_flash_cycles4k.mp4 (2160 x 3840, 24 fps, 2 min, rendered with Blender Cycles): coarse-grained MD/GCMC simulations of a polyelectrolyte brush (N = 50, alpha = 0.5, Gamma = 0.10 nm^-2) while the electrode surface charge density is swept from +2.5 to -5 e/nm^2, at reservoir salt concentrations c_s = 0.1 and 0.01 mol/L. Purple: charged monomers; grey: uncharged monomers; red: Na+; green: Cl-. For faster rendering these simulations use a smaller electrolyte box (10 x 10 x 20 nm) than the systematic sweeps of the article (30 x 30 x 30 nm); the on-screen voltage is qualitative.br_51b9e730_trajectory.html: self-contained interactive 3D trajectory viewer (open in a web browser) of the equilibrated brush shown in Figure 1a of the article (Gamma = 0.02 nm^-2, sigma = 1.0 e/nm^2, c_s = 0.01 mol/L).

Chat GPT prompt: Please create a description for From the Mysteries to the Laboratory: Brian C. Muraresku, the Gateway Process, Wolfram Physics, and the Scientific Investigation of Consciousness and P…

Chat GPT prompt: Please create a description for From the Mysteries to the Laboratory: Brian C. Muraresku, the Gateway Process, Wolfram Physics, and the Scientific Investigation of Consciousness and Posthumous Accountabilityto be entered as a Zenodo upload.    Here is a concise Zenodo-ready description:   This essay examines Brian C. Muraresku’s interdisciplinary investigation of ancient mystery traditions, psychoactive ritual practices, consciousness, and the possibility of immortality, comparing his methodology with the Gateway Process described in the 1983 U.S. Army report Analysis and Assessment of Gateway Process. It distinguishes historical, archaeological, archaeochemical, phenomenological, and metaphysical claims, emphasizing the difference between evidence for altered states of consciousness and evidence that consciousness survives biological death.   The essay then explores how contemporary consciousness science, rigorous experimental design, Wolfram Physics, computational modeling, and engineering could contribute to a more systematic investigation of consciousness, supernatural claims, and posthumous accountability. Particular attention is given to preregistration, blinding, independent replication, physiological measurement, information-transfer experiments, mathematical modeling, and competing explanations.   The essay also develops a speculative philosophical hypothesis distinguishing the Absolute, the quantum realm, and individualized higher selves. Rather than assuming that participation in an ultimate reality requires the dissolution of individual identity, it considers whether a higher self could theoretically persist while participating in an Absolute. This framework provides a conceptual basis for exploring posthumous identity, accountability, and apotheosis while explicitly distinguishing these hypotheses from established scientific conclusions.   Overall, the essay proposes an interdisciplinary research program connecting comparative religion, archaeology, chemistry, consciousness science, physics, computational science, philosophy of mind, and engineering. Its central methodological principle is that extraordinary claims concerning consciousness and postmortem existence should be converted into explicit, testable hypotheses rather than accepted or rejected solely on metaphysical grounds.

With the aim of testing the RCMs and urban schemes, as well as the model configurations and domain setups for long-term climate simulations, a first set of coordinated test simulations, referred to as…

With the aim of testing the RCMs and urban schemes, as well as the model configurations and domain setups for long-term climate simulations, a first set of coordinated test simulations, referred to as STAGE-0, was conducted for Paris during Phase 1 of the FPS URB-RCC activity. Paris was selected as the core city for this initial experiment. A common simulation protocol was developed for STAGE-0. The simulations employ a double-nested downscaling approach and cover two extreme events affecting the Paris region in 2020: a severe convective event and a heat wave. Both events are embedded within a continuous simulation period of approximately four to five months, using ERA5.1 reanalysis data as initial and boundary conditions and including a spin-up period of one to two months. The resulting ensemble comprises more than 40 simulations performed with nine RCMs by 19 institutions worldwide, resolving Paris and its surroundings at a horizontal grid spacing of approximately 3 km. The subset of STAGE-0 simulations performed with the Weather Research and Forecasting (WRF) model represents a particularly extensive coordinated multi-institutional effort, involving 15 institutions and 30 highly coordinated simulations. The full STAGE-0 ensemble and the WRF sub-ensemble provide a testbed for assessing the ability of RCMs and their urban parameterizations to reproduce fine-scale urban climate features and their potential influence on long-term climate statistics. STAGE-0 core dataset The STAGE-0 core dataset provides hourly model output from 1 May to 31 August 2020 for the geographical domain 0° to 5°E and 47°N to 51°N. The dataset contains a core set of variables: tas: Near-surface air temperature [K] hurs: Near-surface relative humidity [%] sfcWind: Near-surface wind speed [m s⁻¹] pr: Precipitation [kg m⁻² s⁻¹] zmla: Boundary-layer height [m] Please note that data from all participating models are currently available only for tas. The availability of the other variables varies among the participating models and simulations.   List of model simulations: model version_realization institution description ALARO-cy43t2 v1-fpsurbrcc-s0r1 RMI ALARO-1 (CY43T2) coupled to SURFEX v8.0  CCAM-v2401 v1-fpsurbrcc-s0r1 CSIRO CCAM-v2401-SN coupled to UCLEM using a stretched grid CCLM6-0-1 v1-fpsurbrcc-s0r1 CLMcom-CMCC CLMcom-CMCC_CCLM6-0-1 coupled with TERRA-URB  CCLM6-0-1-GC09 v1-fpsurbrcc-s0r1 CLMcom-KIT CLMcom-KIT-CCLM-6-0-clm1 coupled to TERRA-URB CNRM-AROME46t1 v1-fpsurbrcc-s0r1 CNRM-MF AROME46t1 coupled to SURFEX v8.0 intialized 2020-01-01 CNRM-AROME46t1 v1-fpsurbrcc-s0r2 CNRM-MF same as v1-fpsurbrcc-s0r1, but initialzed 2020-03-01 CNRM-AROME46t1 v1-fpsurbrcc-s0r3 CNRM-MF same as v1-fpsurbrcc-s0r1, but initialzed 2020-05-01 CLMcom-CMCC_ICONCLM2-6-6 v1-fpsurbrcc-s0r1 CLMcom-CMCC CLMcom-CMCC_ICON-2.6.6 coupled to TERRA_URB  CLMcom-CMCC_ICONCLM2-6-6 v2-fpsurbrcc-s0r1 CLMcom-CMCC same as v1-fpsurbrcc-s0r1, but with a different urban fraction HCLIM43-AROME v1-fpsurbrcc-s0r1 SMHI HCLIM43-AROME coupled to SURFEX ICTP-RegCM5 v1-fpsurbrcc-s0r1 ICTP RegCM5 coupled to CLM4.5 RegCM5 v2-fpsurbrcc-s0r1 CUNI RegCM5 coupled to CLM4.5 REMO2020-TEB v1-fpsurbrcc-s0r1 GERICS REMO2020 coupled to TEB WRF sub-ensemble       WRF451R-CTRL v1-fpsurbrcc-s0r1 AUTH-MC EUR-12->PAR-3 nesting; WUDAPT LCZs on LANDMATE_PFT; BEP-BEM with URBAN parameters for Madrid WRF451R-CTRL v1-fpsurbrcc-s0r2 CIMA EUR-12->PAR-3 nesting; WUDAPT LCZs on LANDMATE_PFT; BEP-BEM with URBAN parameters for Madrid WRF451R-CTRL v1-fpsurbrcc-s0r3 CYI EUR-12->PAR-3 nesting; WUDAPT LCZs on LANDMATE_PFT; BEP-BEM with URBAN parameters for Madrid WRF451R-CTRL v1-fpsurbrcc-s0r4 FUDAN EUR-12->PAR-3 nesting; WUDAPT LCZs on LANDMATE_PFT; BEP-BEM with URBAN parameters for Madrid WRF451R-CTRL v1-fpsurbrcc-s0r5 IDL-FCUL EUR-12->PAR-3 nesting; WUDAPT LCZs on LANDMATE_PFT; BEP-BEM with URBAN parameters for Madrid WRF451R-CTRL v1-fpsurbrcc-s0r6 IPSL EUR-12->PAR-3 nesting; WUDAPT LCZs on LANDMATE_PFT; BEP-BEM with URBAN parameters for Madrid WRF451R-CTRL v1-fpsurbrcc-s0r7 UCAN EUR-12->PAR-3 nesting; WUDAPT LCZs on LANDMATE_PFT; BEP-BEM with URBAN parameters for Madrid WRF451R-CTRL v1-fpsurbrcc-s0r8 UCAN EUR-12->PAR-3 nesting; WUDAPT LCZs on LANDMATE_PFT; BEP-BEM with URBAN parameters for Madrid WRF451R-CTRL v1-fpsurbrcc-s0r9 UCL EUR-12->PAR-3 nesting; WUDAPT LCZs on LANDMATE_PFT; BEP-BEM with URBAN parameters for Madrid WRF451R-CTRL v1-fpsurbrcc-s0r10 UM EUR-12->PAR-3 nesting; WUDAPT LCZs on LANDMATE_PFT; BEP-BEM with URBAN parameters for Madrid WRF451R-URB0 v1-fpsurbrcc-s0r1 CYI As CTRL run, but urban model sitched off WRF451R-PBL1 v1-fpsurbrcc-s0r1 IDL-FCUL As CTRL, but with YSU PBL scheme WRF451R-NOUR v1-fpsurbrcc-s0r1 IPSL As CTRL, but without urban category in LU static data, cities replaced with nearest neighbour LU categories using w2w.py WRF451R-COLC v1-fpsurbrcc-s0r1 UCAN As DPAR, but with the default CORINE land-use data WRF451R-DPAR v1-fpsurbrcc-s0r1 UCAN As CTRL, but with default urban parameters instead updated Madrid parameters used in CTRL run WRF451R-DPAR v1-fpsurbrcc-s0r2 UCAN As CTRL, but with default urban parameters instead updated Madrid parameters used in CTRL run WRF451R-ALPX v1-fpsurbrcc-s0r1 UCAN As CTRL, but with the extended convection-permitting domain used in I4C EU project (ALPX-3) WRF451R-CI4C v1-fpsurbrcc-s0r1 UCAN As ALPX, but with the exact WRF configuration used in I4C EU project WRF451R-NOAC v1-fpsurbrcc-s0r1 UCL As CTRL, but with updated option for aeroconditioning in URBPARM_LCZ.TBL; SW_COND=0 (OFF) WRF451R-URB2 v1-fpsurbrcc-s0r1 CIMA As CTRL run, but with BEP urban model WRF451R-CHEM v1-fpsurbrcc-s0r1 UM As CTRL, but with chemical transport model WRF-CHEM turned on WRF451R-CONV v1-fpsurbrcc-s0r1 UM As CTRL, but with the New Grell convection scheme (Grell-3; cu_physics=3) WRF451R-CGLC v1-fpsurbrcc-s0r1 UM As CTRL, but input LULC map based on CGLC land cover map WRF451R-SFAE v1-fpsurbrcc-s0r1 CUNI As SFL2, but without aerosols WRF451R-SFU1 v1-fpsurbrcc-s0r1 CUNI As SFL2 run, but with SLUCM urban model, dzbot=60, TS_SCHEME=2 in URBPARM_LCZ.TBL WRF451R-SFNO v1-fpsurbrcc-s0r1 CUNI As SFL2 run, but urban parametrization scheme switch off, BULK approach WRF451R-SFL2 v1-fpsurbrcc-s0r1 CUNI As CTRL, but with Monin-Obukhov (Janjic) scheme (sf_sfclay_physics=2) WRF451R-AER0 v1-fpsurbrcc-s0r1 CUNI As CTRL, but without aerosols WRF451R-MICR v1-fpsurbrcc-s0r1 AUTH-MC As CTRL, but with P3 microphysics scheme WRF451R-DRNO v1-fpsurbrcc-s0r1 TUB As CTRL run, but with daily reinitialization, no urban canopy model (BULK), no aerosols, Janjic MO scheme (sf_sfclay_physics=2) Acknowlegements: This work used resources of the Deutsches Klimarechenzentrum (DKRZ) granted by its Scientific Steering Committee (WLA) under project ID bg1369.