ab-initio

Documents about ab-initio

• In search of the electron-phonon contribution to total energy#644922Materials Cloud Archive
• Matrix-free algorithms for fast ab initio calculations on distributed CPU architectures using finite-element discretization#650698arXiv (OAI Expanded)
• Ab initio mapping of the boundary of the $N=20$ island of inversion#650772arXiv (OAI Expanded)
• Matrix-free algorithms for fast ab initio calculations on distributed CPU architectures using finite-element discretization#652151arXiv (All)
• Ab initio mapping of the boundary of the $N=20$ island of inversion#652225arXiv (All)
• The iconic $^{238}$U: ab initio nuclear structure theory towards the limit of the periodic table#783263arXiv (OAI Expanded)
• The iconic $^{238}$U: ab initio nuclear structure theory towards the limit of the periodic table#784853arXiv (All)
• Ab initio multichannel calculation of the Bethe surface and Compton defects for molecular hydrogen#1014828arXiv (All)
• Ab initio calculations of mode selective tunneling dynamics in (CH3OH)-C-12 and (CH3OH)-C-13#630521Infoscience
• $Ab$ $initio$ Study of Substitutional Defects in Li$_{3}$OCl Solid Electrolyte for Li-ion Batteries#1000258arXiv (All)
• Smooth Overlap of Spin Orientations: Machine Learning Exchange Fields for Ab-initio Spin Dynamics#131219arXiv (OAI)
• Ab initio derivation of the crystal field parameters for lanthanide ions: The f¹ case#262044HAL (France)
• Direct Ab Initio Simulation of the Synthesis of BaZrO(3) and the Microstructure Impacts on Proton Transport.#262990NCBI PubMed Central
• Mixed-Precision Ab Initio Tensor Network State Methods Adapted for NVIDIA Blackwell Technology via Emulated FP64 Arithmetic.#375469NCBI PubMed Central
• Data-Efficient Construction of Material-Specific Machine-Learning Interatomic Potentials from Ab Initio Molecular Dynamics Trajectories#609316arXiv (OAI Expanded)
• Revisiting ab-initio excited state forces from many-body Green's function formalism: approximations and benchmark#609766arXiv (All)
• Data publication: Ab initio path integral Monte Carlo study of the 2D uniform electron liquid at finite temperatures#977246RODARE
• Towards an ab initio derivation of generalised hydrodynamics from a gas of interacting wave packets#179044arXiv (OAI)
• Towards an ab initio derivation of generalised hydrodynamics from a gas of interacting wave packets#179242arXiv (OAI Expanded)
• Towards an ab initio derivation of generalised hydrodynamics from a gas of interacting wave packets#179637arXiv
• Towards an ab initio derivation of generalised hydrodynamics from a gas of interacting wave packets#180499arXiv Biology
• Accelerating Atomistic Simulations at Electrified Solid-Liquid Interfaces#675767edoc-Server
• Oxide Ion Mobility in V- and P-doped Bi2O3-Based Solid Electrolytes: Combining Quasielastic Neutron Scattering with Ab Initio Molecular Dynamics#171601HAL (France)
• Modélisation à l'échelle atomique de Cycloparaphénylènes avec les techniques ab initio#288190HAL (France)
• Automated Discovery of Reactive Events via Hypergraph Mining of Ab Initio Atomistic Simulations#1053234Europe PMC
• Higher-Categorical Lax-Pair Integrability in Chemistry: A Universal Bond-Tile Framework for Ab-Initio Precision at Density-Functional Scaling Cost#181306Zenodo (CERN)
• Orbital-Dependent Magnetic Exchange in Octahedral Cobalt(II): An Ab Initio Perspective#471727Figshare
• Data publication: Accelerated free energy estimation in ab initio path integral Monte Carlo simulations#647829RODARE
• Structure-reactivity relationship of organozincs in solution : a static-DFT and ab initio molecular dynamic study#665304HAL (France)
• Ultrafast Electronic Relaxation Dynamics of Atomically Thin MoS₂ Is Accelerated by Wrinkling#630330HAL (France)
• Comparison of multiple Amber force fields and development of improved protein backbone parameters#7047OpenAlex
• Ultrafast Auger-Mediated Interlayer Electron Transfer in 2D Perovskites: Ab Initio Quantum Dynamics Simulation#440503Figshare
• Asymmetric azide‐alkyne Huisgen cycloaddition on chiral metal surfaces#644965Materials Cloud Archive
• Multiscale modeling of gallium nitride atomic layer etching in chlorinated plasmas: A combined dynamic global model, ab initio , and kinetic Monte Carlo approach#142500HAL (France)
• Nucleophilic substitution at silicon under vibrational strong coupling: refined insights from a high-level ab initio perspective#283867edoc-Server
• Functional group migration in benzaldoxime-O-n-propyl ether radical cation#640085Bielefeld Pub
• Decoding Oxygen K-edge Fingerprints of NCM-811 Degradation via Ab Initio Many-Body Theory and High-Throughput Screening of Crystal Proxies#822599arXiv (All)
• Molecular‐Orbital Studies Of Hydrogen Bonds. An Ab Initio Calculation For Dimeric H2O#19672OpenCitations
• Efficient analytic continuation approach to Bethe–Salpeter excitation spectra in selected energy windows#452106HAL (France)
• Methods and systems for quantum computing enabled molecular AB initio … — Good Chemistry Inc. (US12626785B2)#607112Google Patents
• Parameter tables for: Three-Center Tight-Binding together with Multipolar Auxiliary Functions#630611KU Leuven RDR Dataverse OAI Archive
• Controlled magnetic bistability of a helical non-Kekulé hydrocarbon on a Au(111) surface#644923Materials Cloud Archive
• Energy-level alignment of vacancy-ordered halide double perovskites#670123HAL (France)
• Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study#276410Repositorio de datos de investigación de la Universidad de Chile Dataverse OAI Archive
• High-Field Electron Transport in AlGaN alloys: A Full-Band Monte Carlo Study Based on Ab Initio Supercell Calculations#984671arXiv (All)
• First-principle modeling of carbon-based materials for electronic-magnetic application#8183HAL (France)
• Ab initio study of the work functions of elemental metal crystals#445130DataCite
• Engineering nanoscale heterogeneities in thin film metallic glasses via alloying with immiscible elements#445562HAL (France)
• Machine Learning-Driven First-Principles Modeling of Far-Infrared Materials. (Modélisations ab initio de matériaux pour l'infrarouge lointain s'appuyant sur le Machine Learning).#489477DBLP
• NH2- in a cold ion trap with He buffer gas: Ab initio quantum modeling of the interaction potential and of state-changing multichannel dynamics#955391Koc University Digital Collections