MOLECULAR LINE-SHAPE MODELING FROM FIRST PRINCIPLES

International audienceWe present an ab initio approach to spectral line-shape modeling and the comparison of the results with experimental data

Ab initio study of the CO-N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum

A new, highly accurate ab initio ground-state intermolecular potential-energy surface (IPES) for the CO-N2 complex is presented. Thousands of interaction energies calculated with the CCSD(T) method and Dunning\u27s aug-cc-pVQZ basis set extended with midbond functions were fitted to an analytical function. The global minimum of the potential is characterized by an almost T-shaped structure and has an energy of -118.2 cm-1. The symmetry-adapted Lanczos algorithm was used to compute rovibrational energies (up to J = 20) on the new IPES. The RMSE with respect to experiment was found to be on the order of 0.038 cm-1 which confirms the very high accuracy of the potential. This level of agreement is among the best reported in the literature for weakly bound systems and considerably improves on those of previously published potentials

Supporting Unity developers with an AI-powered asset : insights from an exploratory user study on multiplayer game development

W odpowiedzi na rosnące wymagania dotyczące zaawansowanych narzędzi wspomagających rozwój gier, niniejszy artykuł przedstawia fazę eksploracyjną projektu badawczego kierowanego zasadami projektowania zorientowanego na użytkownika (UCD). Faza ta jest poświęcona konceptualizacji i wstępnej ocenie narzędzia wzbogaconego o AI, nazwanego MUN (Metaverse Unity Networking). Projekt został zainicjowany poprzez szczegółowe badanie potrzeb i preferencji użytkowników, a w badaniu zastosowano metodologie badań jakościowych, w tym osiem szczegółowych wywiadów i dyskusję w grupie fokusowej z trzema deweloperami. Rozwój algorytmów w ramach tego projektu prowadzi do ustanowienia silnika rekomendacji mającego na celu udoskonalenie procesu wyboru metod i strategii programowania dla rozwoju gier wieloosobowych. Ponadto, narzędzie zawiera mechanizmy wykrywania i korekcji błędów w kodzie źródłowym. Po serii iteracyjnych testów (obejmujących trzy iteracje z udziałem łącznie 40 użytkowników), narzędzie zostało poddane końcowej ocenie użyteczności z udziałem 32 deweloperów. Niniejszy dokument skupia się na początkowej fazie projektu, szczegółowo opisując główne wnioski dotyczące potrzeb i oczekiwań użytkowników zidentyfikowane podczas tego etapu eksploracyjnego.In response to the increasing requirements for advanced tools that facilitate game development, this paper presents the exploratory phase of a research project guided by User-Centered Design (UCD) principles. This phase is dedicated to the conceptualization and preliminary assessment of an AI-enhanced utility, termed MUN (Metaverse Unity Networking). Initiated through a detailed investigation of user needs and preferences, the study employs qualitative research methodologies, including eight in-depth interviews and a focus group discussion with three developers. The development of algorithms for this project leads to the establishment of a recommendation engine aimed at refining the selection process of programming methods and strategies for multiplayer game development. Furthermore, it incorporates mechanisms for the detection and correction of errors within the source code. Subsequent to a sequence of iterative tests (comprising three iterations with a collective participation of 40 users), the utility was subjected to a final usability evaluation involving 32 developers. This document focuses on the initial phase of the project, detailing the primary findings related to user needs and expectations as identified during this exploratory stage

Carbon, nitrogen, and oxygen stable isotopes in modern tooth enamel: A case study from Gorongosa National Park, central Mozambique

The analyses of the stable isotope ratios of carbon (delta C-13), nitrogen (delta N-15), and oxygen (delta O-18) in animal tissues are powerful tools for reconstructing the feeding behavior of individual animals and characterizing trophic interactions in food webs. Of these biomaterials, tooth enamel is the hardest, most mineralized vertebrate tissue and therefore least likely to be affected by chemical alteration (i.e., its isotopic composition can be preserved over millions of years), making it an important and widely available archive for biologists and paleontologists. Here, we present the first combined measurements of delta C-13, delta N-15, and delta O-18 in enamel from the teeth of modern fauna (herbivores, carnivores, and omnivores) from the well-studied ecosystem of Gorongosa National Park (GNP) in central Mozambique. We use two novel methods to produce high-precision stable isotope enamel data: (i) the "oxidation-denitrification method," which permits the measurement of mineral-bound organic nitrogen in tooth enamel (delta N-15(enamel)), which until now, has not been possible due to enamel's low organic content, and (ii) the "cold trap method," which greatly reduces the sample size required for traditional measurements of inorganic delta C-13(enamel) and delta O-18(enamel) (from >= 0.5 to <= 0.1 mg), permitting analysis of small or valuable teeth and high-resolution serial sampling of enamel. The stable isotope results for GNP fauna reveal important ecological information about the trophic level, dietary niche, and resource consumption. delta N-15(enamel) values clearly differentiate trophic level (i.e., carnivore delta N-15(enamel) values are 4.0 parts per thousand higher, on average, than herbivores), delta C-13(enamel) values distinguish C-3 and/or C-4 biomass consumption, and delta O-18(enamel) values reflect local meteoric water (delta O-18(water)) in the park. Analysis of combined carbon, nitrogen, and oxygen stable isotope data permits geochemical separation of grazers, browsers, omnivores, and carnivores according to their isotopic niche, while mixed-feeding herbivores cannot be clearly distinguished from other dietary groups. These results confirm that combined C, N, and O isotope analyses of a single aliquot of tooth enamel can be used to reconstruct diet and trophic niches. Given its resistance to chemical alteration, the analysis of these three isotopes in tooth enamel has a high potential to open new avenues of research in (paleo)ecology and paleontology.info:eu-repo/semantics/publishedVersio

Guidelines for developing optical clocks with 10−1810^{-18} fractional frequency uncertainty

There has been tremendous progress in the performance of optical frequency standards since the first proposals to carry out precision spectroscopy on trapped, single ions in the 1970s. The estimated fractional frequency uncertainty of today's leading optical standards is currently in the $10^{-18}$ range, approximately two orders of magnitude better than that of the best caesium primary frequency standards. This exceptional accuracy and stability is resulting in a growing number of research groups developing optical clocks. While good review papers covering the topic already exist, more practical guidelines are needed as a complement. The purpose of this document is therefore to provide technical guidance for researchers starting in the field of optical clocks. The target audience includes national metrology institutes (NMIs) wanting to set up optical clocks (or subsystems thereof) and PhD students and postdocs entering the field. Another potential audience is academic groups with experience in atomic physics and atom or ion trapping, but with less experience of time and frequency metrology and optical clock requirements. These guidelines have arisen from the scope of the EMPIR project "Optical clocks with $1 imes 10^{-18}$ uncertainty" (OC18). Therefore, the examples are from European laboratories even though similar work is carried out all over the world. The goal of OC18 was to push the development of optical clocks by improving each of the necessary subsystems: ultrastable lasers, neutral-atom and single-ion traps, and interrogation techniques. This document shares the knowledge acquired by the OC18 project consortium and gives practical guidance on each of these aspects

Carbon, nitrogen, and oxygen stable isotopes in modern tooth enamel: A case study from Gorongosa National Park, central Mozambique

The analyses of the stable isotope ratios of carbon (δ13C), nitrogen (δ15N), and oxygen (δ18O) in animal tissues are powerful tools for reconstructing the feeding behavior of individual animals and characterizing trophic interactions in food webs. Of these biomaterials, tooth enamel is the hardest, most mineralized vertebrate tissue and therefore least likely to be affected by chemical alteration (i.e., its isotopic composition can be preserved over millions of years), making it an important and widely available archive for biologists and paleontologists. Here, we present the first combined measurements of δ13C, δ15N, and δ18O in enamel from the teeth of modern fauna (herbivores, carnivores, and omnivores) from the well-studied ecosystem of Gorongosa National Park (GNP) in central Mozambique. We use two novel methods to produce high-precision stable isotope enamel data: (i) the “oxidation-denitrification method,” which permits the measurement of mineral-bound organic nitrogen in tooth enamel (δ15Nenamel), which until now, has not been possible due to enamel’s low organic content, and (ii) the “cold trap method,” which greatly reduces the sample size required for traditional measurements of inorganic δ13Cenamel and δ18Oenamel (from ≥0.5 to ≤0.1 mg), permitting analysis of small or valuable teeth and high-resolution serial sampling of enamel. The stable isotope results for GNP fauna reveal important ecological information about the trophic level, dietary niche, and resource consumption. δ15Nenamel values clearly differentiate trophic level (i.e., carnivore δ15Nenamel values are 4.0‰ higher, on average, than herbivores), δ13Cenamel values distinguish C3 and/or C4 biomass consumption, and δ18Oenamel values reflect local meteoric water (δ18Owater) in the park. Analysis of combined carbon, nitrogen, and oxygen stable isotope data permits geochemical separation of grazers, browsers, omnivores, and carnivores according to their isotopic niche, while mixed-feeding herbivores cannot be clearly distinguished from other dietary groups. These results confirm that combined C, N, and O isotope analyses of a single aliquot of tooth enamel can be used to reconstruct diet and trophic niches. Given its resistance to chemical alteration, the analysis of these three isotopes in tooth enamel has a high potential to open new avenues of research in (paleo)ecology and paleontology

Guidelines for developing optical clocks with 10-18 fractional frequency uncertainty

There has been tremendous progress in the performance of optical frequency standards since the first proposals to carry out precision spectroscopy on trapped, single ions in the 1970s. The estimated fractional frequency uncertainty of today's leading optical standards is currently in the 10−18 range, approximately two orders of magnitude better than that of the best caesium primary frequency standards. This exceptional accuracy and stability is resulting in a growing number of research groups developing optical clocks. While good review papers covering the topic already exist, more practical guidelines are needed as a complement. The purpose of this document is therefore to provide technical guidance for researchers starting in the field of optical clocks. The target audience includes national metrology institutes (NMIs) wanting to set up optical clocks (or subsystems thereof) and PhD students and postdocs entering the field. Another potential audience is academic groups with experience in atomic physics and atom or ion trapping, but with less experience of time and frequency metrology and optical clock requirements. These guidelines have arisen from the scope of the EMPIR project "Optical clocks with 1×10−18 uncertainty" (OC18). Therefore, the examples are from European laboratories even though similar work is carried out all over the world. The goal of OC18 was to push the development of optical clocks by improving each of the necessary subsystems: ultrastable lasers, neutral-atom and single-ion traps, and interrogation techniques. This document shares the knowledge acquired by the OC18 project consortium and gives practical guidance on each of these aspects.EU/Horizon2020/EMPIR/E

Germline variation at 8q24 and prostate cancer risk in men of European ancestry

Chromosome 8q24 is a susceptibility locus for multiple cancers, including prostate cancer. Here we combine genetic data across the 8q24 susceptibility region from 71,535 prostate cancer cases and 52,935 controls of European ancestry to define the overall contribution of germline variation at 8q24 to prostate cancer risk. We identify 12 independent risk signals for prostate cancer (p < 4.28 × 10−15), including three risk variants that have yet to be reported. From a polygenic risk score (PRS) model, derived to assess the cumulative effect of risk variants at 8q24, men in the top 1% of the PRS have a 4-fold (95%CI = 3.62–4.40) greater risk compared to the population average. These 12 variants account for ~25% of what can be currently explained of the familial risk of prostate cancer by known genetic risk factors. These findings highlight the overwhelming contribution of germline variation at 8q24 on prostate cancer risk which has implications for population risk stratification