ab-initio

Documents about ab-initio

• Ab Initio Nuclear Structure Calculations for Light Nuclei#963997ISUDR
• Halo Nuclei from Ab Initio Nuclear Theory#398809HAL (France)
• Ab initio self-trapped excitons#611236arXiv (OAI Expanded)
• Ab initio self-trapped excitons#612713arXiv (All)
• Modelling of excited state proton transfer in in fluorescent dyes#68276HAL (France)
• Ab Initio Binocular Formulation of Listing's Law.#236270NCBI PubMed Central
• Ab-initio study of hydrogen bond networks in 1,2,3-triazole phases#463860Dbt
• Ab Initio Construction of Poincaré and AdS Particle#160792arXiv (OAI)
• GENATATORs: ab initio Gene Annotation With DNA Language Models#383453bioRxiv / medRxiv
• Ab-initio Simulations of Transient Response Functions / QiZhi Li#623904Deutsche Nationalbibliothek
• Scaling Neural Network Quantum States for Ab Initio Quantum Chemistry#921076arXiv (OAI Expanded)
• Scaling Neural Network Quantum States for Ab Initio Quantum Chemistry#925312arXiv (All)
• Exploratory ab-initio investigation of optical, excitonic and thermoelectric properties of hydrogenated graphene and 2D diamonds and their suitability to host NV center defect.#175717HAL (France)
• Accurate ab initio gene prediction in eukaryotes with Tiberius in multiple clades#230246bioRxiv / medRxiv
• Thermoelastic Properties Of The Ti2AlC MAX Phase: An Ab Initio Study#179096arXiv (OAI)
• Ab initio calculation of the reflectivity of molecular fluids under shock compression#472114ISTA Publications
• Ab initio study of magnetism in pristine and defective MnBi2Te4#617604arXiv (OAI Expanded)
• Ab initio study of magnetism in pristine and defective MnBi2Te4#618104arXiv (All)
• Ab initio evidence for surface-dominated antiproton annihilation in ${}^4 \mathrm{He}$#622860arXiv (OAI Expanded)
• Beyond Microed: Ab Initio Crystal Structures Using 4D-STEM#624249eScholarship
• Ab initio evidence for surface-dominated antiproton annihilation in ${}^4 \mathrm{He}$#625133arXiv (All)
• Ab initio short-range nuclear matrix elements for neutrinoless double-beta decay#800009arXiv (All)
• Intrinsic mechanical behavior of MgAgSb thermoelectric material: an ab initio study#955817Koc University Digital Collections
• Ab Initio Molecular Dynamics Simulations for Organic Chemists─It is About Time!#150109NCBI PubMed Central
• Oxo versus sulfido coordination at tungsten: a spectroscopic and correlated ab initio electronic structure study#284086Enlighten Publications
• Bridging Ab Initio Symmetries and Global Nuclear Masses with Interpretable Neural Networks#319657arXiv CS
• Ab-initio calculations of one-dimensional band structures of mixed-stack molecular crystals#391846HAL (France)
• Fine-tuning ab initio XANES spectra calculations using the Bayesian optimization algorithm.#671036NCBI PubMed Central
• Accurate ab initio spectroscopic studies of promising interstellar ethanolamine iminic precursors#947775Repositorio de Universidad Autónoma de Chile.
• A High-Throughput ab initio Database of Harmonic Phonon Properties for Inorganic Crystals#291943Infoscience
• Vinylidene-acetylene cation isomerization investigated by large scale <i>ab initio</i> calculations#391895HAL (France)
• Light antiproton-nucleus systems at low energies with the ab initio NCSM/RGM method#398807HAL (France)
• Ab initio study of interface states at metal contacts to III-IV semiconductors#454307DataCite
• Conversion of La₂Ti₂O₇ to LaTiO₂N via ammonolysis: An ab-initio investigation#644936Materials Cloud Archive
• Ab initio Auger spectrum of the ultrafast dissociating 2p3/2−1σ* resonance in HCl#677880ISTA Publications
• Data for: Ab initio Auger spectrum of the ultrafast dissociating 2p3/2−1σ* resonance in HCl#677882ISTA Publications
• A locally ab initio computational framework for arbitrary incommensurate materials interfaces#972033arXiv (All)
• Bridging Ab Initio Symmetries and Global Nuclear Masses with Interpretable Neural Networks#973238arXiv (All)
• PAOFLOW: an automated suite for ab initio electronic, transport, and topological properties of materials#1036372arXiv (All)
• Oxide ion dynamics in hexagonal perovskite mixed conductor Ba7Nb4MoO20: a comprehensive ab initio molecular dynamics study#171067HAL (France)
• Ab-initio study of structural, vibrational and non-linear optical properties of TiO2-Tl2O-TeO2 glasses#291756HAL (France)
• Ab Initio Insights into Molecular Magnetism#300547edoc-Server
• Fine-tuning unifies foundational machine-learned interatomic potential architectures at ab initio accuracy#442158Dbt
• Ab initio Modeling of MoS2/Oxide Device Interfaces with Machine Learned Electronic Structures#779468arXiv (OAI Expanded)
• Ab initio Modeling of MoS2/Oxide Device Interfaces with Machine Learned Electronic Structures#780843arXiv (All)
• Validation of an Ab Initio-Informed Electronic Stopping Model for Large-Scale Atomistic Simulations#1035956arXiv (All)
• Accelerated free energy estimation in ab initio path integral Monte Carlo simulations#177095arXiv (OAI)
• Elimination of unoccupied state summations in it ab initio self-energy calculations for large supercells#339488White Rose Research Online
• Searching for new borondifluoride β -diketonate complexes with enhanced absorption/emission properties using ab initio tools#377930HAL (France)
• More Converged, Less Accurate? Reassessing Standard Choices for Ab Initio Water Using Machine Learning Potentials.#388745NCBI PubMed Central