density-functional-theory

Documents about density-functional-theory

• Ab initio modeling of morphology with experimental comparison in a nanoscale heterostructure#8067HAL (France)
• Dynamic Kinetic Asymmetric Allylation of Ketones: Stereodivergent Synthesis of E- or Z‑Substituted α,β-Stereogenic Tertiary Alcohols#222479Figshare
• Nature of C60 and C70 fullerene encapsulation in a porphyrin- and metalloporphyrin-based cage: Insights from dispersion-corrected density functional theory calculations#948982Repositorio de Universidad Autónoma de Chile.
• Synergistic Density Functional Theory and Molecular Dynamics Approach to Elucidate PNIPAM–Water Interaction Mechanisms#666832Repositorio Institucional de la Universidad de Burgos (RIUBU)
• Synthesis and characterisation of silver(I) halo-pyridyl compounds: a study of the prominent NCIs that govern crystal packing#196975OpenUCT
• Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case#257814Infoscience
• A curated atomistic dataset and machine learning potential for calcium aluminate silicate hydrates#337317Figshare
• Low rank approximation in G0W0 calculations#624327eScholarship
• Grain boundary-specific effects of Mn concentration on hydrogen trapping and embrittlement in bcc Fe: A spin-polarised DFT study#983943HAL (France)
• xyz structure files of the most stable monomers of TEMPOL, 4-hydroxy-2,2,6,6-tetramethylpiperidin, cylcohexanol and the dimers of TEMPOL, TEMPO + TEMPOL and TEMPO + cyclohexanol#405720GRO.data Dataverse OAI Archive
• Pathways of Photocatalytic Oxidation of Formic Acid on Dry and Hydrated Anatase TiO₂ Surfaces#495585OSTI.gov
• Molecular dynamics study on the interfacial properties of mixtures of monomers of polyvinylpyrrolidone (PVP)-based battery binders on graphene and graphite surfaces#1040855Repositorio Institucional de la Universidad de Burgos (RIUBU)
• Balancing Hydrogen and Hydroxyl Binding Energies Drives pH-Universal Hydrogen Evolution in High-Entropy Alloys#192964Figshare
• Computational dataset for distinct O2 activation regimes and an activation–removal trade-off at 3d-metal-doped MoS2 sulfur vacancies#235510Materials Cloud Archive
• In Silico Engineering of Graphitic Carbon Nitride Nanostructures through Germanium Mono‑doping and Codoping with Transition Metals (Ni, Pd, Pt) as Sensors for Diazinon Organophosphorus Pesticide Pollutants#249856DigitalCommons@University of Nebraska
• Diffusion of NiH on Ni(111) and of Ni with Adsorbed H on Ni(111) in the Context of Ni Coarsening in Solid Oxide Cells#495780OSTI.gov
• Use of ethylenediaminetetraacetic acid as a scavenger for chromium from “wet blue” leather waste: thermodynamic and kinetics parameters#1017075RI UFLA
• Bidens aurea aiton plant extract as a green and sustainable corrosion inhibitor for carbon steel X42 in hydrochloric acidic medium: Experimental and computational studies#250385HAL (France)
• Electrochemical study of chromium(0) Fischer carbene complexes : trends in redox potential#977504University of Pretoria Repository
• X-ray and electronic structure of tris(benzoylacetonato-κ2O,O')iron(III)#928705University of Pretoria Repository
• Nature of mercury inclusion in intermediate 6-valence electron [M@Au8Hgx(PPh3)8]n+ (M = Au, Pd, Pt; x = 0-2) protected gold superatoms: Insights from relativistic density functional theory calculations#948565Repositorio de Universidad Autónoma de Chile.
• Supplementary Dataset and Computational Details Supporting the Main Article Entitled: Microscopic Mechanisms and Dual Pathways of 5f Electron Itinerancy Tuned by Ligand Chemistry and Pressure in Paramagnetic Uranium Dipnictides#402180Figshare
• Effects of interstitial oxygen on ω transformations and twin formation in bcc NbTaTiHf multi-principal element alloy from first-principles#609453eScholarship
• Chemical complexity suppresses interstitial solute segregation to screw dislocation cores in the bcc NbTaTiHfZr high-entropy alloy#612280eScholarship
• Enhanced Catalytic Degradation of Benzene Series at Low Temperature by the Electro-injection Effect for MnO_x/Cu-MOF/CNTs Heterostructure Aerogel Catalysts#202132Figshare
• Metal Identity and Coordination Environment Modulate Single-Atom Catalyst Stability During Electrocatalysis#495556OSTI.gov
• Interpretation of Ion Irradiation and Neutron Irradiation Damage in Additively Manufactured 316 Stainless Steel using Multiscale Modeling#495745OSTI.gov
• Unveiling origins of defect peaks in carbon materials by analyzing oxygen and non-hexagonal rings in isotropic pitch-based carbon fiber using Raman, infrared, X-ray photoelectron spectroscopy, and density functional theory calculations#359197Springer Nature OA
• Multiscale mechanistic design of hydrophobic natural DES for PFAS extraction: from quantum chemistry to high-throughput screening#654532Repositorio Institucional de la Universidad de Burgos (RIUBU)
• Tracking Microhydration of the NaCl Rocksalt Molecule by Quantum Chemical Calculations and Penning Ionization Electron Spectroscopy in Helium Nanodroplets#448432Dipòsit Digital de la Universitat de Barcelona