ab-initio

Documents about ab-initio

• Replication Data for: Perfluorinated alkyl groups induce unexpected hydrophobic hydration structure#1055400TUDOdata Dataverse OAI Archive
• Efficient nonequilibrium electron dynamics from first-principles: leveraging Koopmans spectral functionals and Wannier localization#354371Materials Cloud Archive
• Electron-phonon calculations using a wannier-based supercell approach: applications to the monolayer MoS₂ mobility#644952Materials Cloud Archive
• Supplementary Replication Data for: Perfluorinated alkyl groups induce unexpected hydrophobic hydration structure#1055401TUDOdata Dataverse OAI Archive
• Temperature driven morphological changes of palladium nanoparticles from machine learning force fields#254219HAL (France)
• Microscopic mechanism of high-temperature superconductivity revealed by ab initio studies on hole-doped multilayer cuprates HgBa$_2$Ca$_2$Cu$_3$O$_8$ under pressure#664302arXiv (OAI Expanded)
• Intercalation of Transition Metals into MXenes: Impact on Electronic and Pseudocapacitive Properties#665340HAL (France)
• Microscopic mechanism of high-temperature superconductivity revealed by ab initio studies on hole-doped multilayer cuprates HgBa$_2$Ca$_2$Cu$_3$O$_8$ under pressure#665802arXiv (All)
• Estudo Ab-Initio das propriedades estruturais, eletrônicas, ópticas e fotovoltaicas dos compostos NaBiS2 e NaBiSe2#197134Repositório Institucional da Universidade Federal de Sergipe
• Cu-Doped SnO₂ Nanocrystals: Tunable Magnetism, Critical Incorporation Limit, and Defect Configuration Analysis by EPR and Ab Initio DFT#240615Repositorio Institucional de la PUCP
• First principles investigations of a "quasi-one-dimensional" charge-transfer molecular crystal: TTF-2,5Cl₂BQ#391834HAL (France)
• The effect of Cu on Ni/γ-Al2O3 catalyst for the thermal decomposition of methane: An ab initio molecular dynamics investigation#471138Animo Repository
• On-surface activation of benzylic C-H bonds for the synthesis of pentagon-fused graphene nanoribbons#644917Materials Cloud Archive
• Ab initio molecular dynamics thermal decomposition of methane on Ni-Cu/γ-Al2O3 catalysts for CNT production: Effect of Cu promoter#463072Animo Repository
• CNT production through the catalytic decomposition of methane on Ni-Cu/Ȗ-Al2O3 at varying Ni-Cu ratios: An ab initio and empirical investigation#471103Animo Repository
• Ionic dimers in He droplets: interaction potentials for Li-2(+)-He,Na-2(+)-He, and K-2(+)-He and stability of the smaller clusters#954410Koc University Digital Collections
• Ab initio quantum dynamics with very weak van der Waals interactions: structure and stability of small Li-2((1)Sigma(+)(g))-(He)(n) clusters#954412Koc University Digital Collections
• Data of the publication: Where Lennard-Jones Potentials Fail: Iterative Optimization of Ion–Water Pair Potentials Based on Ab Initio Molecular Dynamics Data#207672TUdatalib System
• Oxygen-Tolerant Ab Initio Emulsion ATRP Driven by Red or Near-Infrared Light#298382Figshare
• Tuning MXene Properties through Cu Intercalation: Coupled Guest/Host Redox and Pseudocapacitance#665342HAL (France)
• Strong influence of coadsorbate interaction on CO desorption dynamics on Ru(0001) probed by ultrafast X-Ray spectroscopy and ab initio simulations#954775Koc University Digital Collections
• Two-Stage Chemical Degradation of PTFE with H- and HO-Radicals: A DFT Study Under PEMFC Operating Conditions#983968HAL (France)
• Vibrational cooling of spin-stretched dimer states by He buffer gas: quantum calculations for Li(2)(a (3)Sigma(+)(u)) at ultralow energies#954432Koc University Digital Collections
• Ab initio modeling of morphology with experimental comparison in a nanoscale heterostructure#8067HAL (France)
• Molecular Insights into the Double-Layer Capacitance of Platinum Surfaces in Alkaline Media#320284HAL (France)
• Intensities of all fine-structure resolved rovibrational electric quadrupole absorption lines in 16O2(X3Σ-g) calculated with a new ab initio quadrupole moment curve#654447RepOD Dataverse OAI Archive
• Data publication: The CP-PAW Code Package for First-Principles Calculations from a User's Perspective#393463RODARE
• Discovery of single solid solution multi-principal element alloys: synergy of semi-empirical thermodynamics and Ab initio evolutionary algorithms#222056Springer Nature OA
• Vibrational quenching at ultralow energies: calculations of the Li-2((1)Sigma(+)(g);nu >> 0)+He superelastic scattering cross sections#934887Koc University Digital Collections
• Experimental data of Cd(1−x)Zn(x)Te alloy determined by ellipsometry and associed with article « Raman study of Cd1−xZnxTe phonons and phonon–polaritons—Experiment and ab initio calculations »#499415Recherche Data Gouv Dataverse OAI Archive
• Ab Initio Bulk Free Energy Surface of Proper Ferroelectrics#609445eScholarship
• Dipole Orientation Influences Electron Transfer and Carrier Recombination at CH₃NH₃PbI₃/C₆₀ Interface: A Time-Domain Ab Initio Study#620235Figshare