density-functional-theory

Documents about density-functional-theory

• The self-consistent charge density functional tight-binding (DFTB) theory study of carbon adatoms using tuned Hubbard U parameters#612666arXiv (All)
• Magnetic Field Generation in Earth and Super-Earths: the Role of Iron#983516eScholarship
• Structural, mechanical, electronic, and optical properties of SnBr2 and SnS2 as functional ceramic semiconductors for optoelectronic and energy applications#302094Recep Tayyip Erdoğan University Institutional Repository
• Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost#388031HAL (France)
• Interfaces of perovskite methylammonium lead iodide with cuprous oxide#276408Repositorio de datos de investigación de la Universidad de Chile Dataverse OAI Archive
• CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics and Thermochemistry Evaluation#370883HAL (France)
• Data publication: Molecular Cross-linking of MXenes: Tunable Interfaces and Chemiresistive Sensing#455908RODARE
• Towards exascale fully relativistic pseudopotential density functional theory calculations enabled by mixed-precision computation and compressed-communication using residual based subspace iteration#999245arXiv (All)
• Decoding the signatures of chromophore–solvent interactions in infrared spectroscopy with machine learning: insights from a hybrid density-functional theory/molecular mechanics dynamics model#178068HAL (France)
• Towards an absolute aromaticity scale from localization-delocalization matrix approach#418002HAL (France)
• Styrene Polymerization with Group III Metallocenes: A Generative and Interpretable Catalyst Design Strategy Combining Density Functional Theory and Machine Learning#155983HAL (France)
• Investigation and model of the symmetry-changing phase transition in Keggin anion salts#224575IDEALS @ University of Illinois Urbana-Champaign
• Synergistic behavior of epoxidized natural rubber grafted di(ethylene glycol) methyl ether methacrylate-based solid polymer electrolytes: Experimental and density functional theory (DFT) study#307195AVESIS
• Parameter tables for: Three-Center Tight-Binding together with Multipolar Auxiliary Functions#630611KU Leuven RDR Dataverse OAI Archive
• Structural adaptation in a cadmium-porphyrin MOF through solvent-driven change of interpenetration#644916Materials Cloud Archive
• Stabilization of Nanoscale Ferroelectricity in La-Doped HfO2 via Defect-Engineered Phase Control: Experimental and Theoretical Insights#137376HAL (France)
• Gallium Arsenide (GaAs): Properties, Applications, and Recent Research Advances#402296HAL (France)
• Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexes#463880Digital Commons @ Michigan Tech
• Structural control over equilibrium silicon and oxygen isotopic fractionation: A first-principles density-functional theory study#643344HAL (France)
• Electrochemical Energy Storage and Conversion Applications of Vanadium Nitrides: Recent Developments and Future Perspectives#651864Europe PMC
• Transfer Learning Meets Embedded Correlated Wavefunction Theory for Chemically Accurate Molecular Simulations: Application to Calcium Carbonate Ion Pairing#495664OSTI.gov
• MD-0002: Frozen Materials Project benchmark slice of stable ternary oxides#346347Zenodo (CERN)
• Alkali co-adsorption enhances bond-resolved N2 activation at O2-active MoS2 single-atom sites#454708Materials Cloud Archive
• How Does Nanoconfinement Affect the Hydrogen Storage Capacity in MXene Slit Pores?#279725Digital Commons @ Michigan Tech
• Elucidating the Genesis and Nature of Alumina Supported Pt Single Atoms during Reduction: On the Role of Chlorine#311850HAL (France)
• Data for the publication "Structure of Cu, Ni, and CuNi Bimetallic Small Clusters Incorporated in g-C3N4: A DFT Study"#400746RepOD Dataverse OAI Archive
• Experimental realization of the topologically nontrivial phase in monolayer Si2Te2#443326Radar OAI Repository
• Electronic, magnetic, optical, and thermoelectric properties of K2OsCl6 for spintronic and energy harvesting applications#455668Recep Tayyip Erdoğan University Institutional Repository
• DFT/MRCI assessment of the excited-state interplay in a coumarin-schiff Mg2+ fluorescent sensor#948465Repositorio de Universidad Autónoma de Chile.
• Coinage Metal Superatomic Cores: Insights into Their Intrinsic Stability and Optical Properties from Relativistic DFT Calculations#948888Repositorio de Universidad Autónoma de Chile.
• Temperature driven morphological changes of palladium nanoparticles from machine learning force fields#254219HAL (France)
• Alkali promotion partially bridges a geometry-activation mismatch for N2 at O2-active MoS2 single-atom sites#409012Materials Cloud Archive
• Experimental realization of the topologically nontrivial phase in monolayer Si2Te2_new#483581Radar OAI Repository
• Intercalation of Transition Metals into MXenes: Impact on Electronic and Pseudocapacitive Properties#665340HAL (France)
• Unraveling Ofloxacin Behavior in Aqueous Environments: Molecular Dynamics of Colloidal Formation and Surface Adsorption Mechanisms#677146HAL (France)
• A new near-infrared and multi-responsive thiazolyl ferrocene modified chromenylium-cyanine probe for ultrasensitive quantification of Hg2+ in real samples#194867Recep Tayyip Erdoğan University Institutional Repository
• Chemical ordering and non-linear magnetic behavior: enhancing magnetocaloric effect in FeMnNiGeSi high-entropy materials#235298HAL (France)
• Impact of iodine-induced nonplanarity on the vibrational and electronic properties of a triphenylene derivative: A combined experimental and DFT study#280297HAL (France)
• Part 1 - Input files for DFT calculations and umbrella sampling MD simulations of the first step of the Strecker reaction#466474TUDOdata Dataverse OAI Archive
• Planar ten-membered 10-π-electron aromatic (CH)5(XH)5 {X = Ge, Sn} systems#947546Repositorio de Universidad Autónoma de Chile.
• Stability and spatial arrangement of the 2,4-dichlorophenoxyacetic acid and β-cyclodextrin inclusion compound: a theoretical study#1016907RI UFLA
• Hydrodynamic density-functional theory for the moving contact-line problem reveals fluid structure and emergence of a spatially distinct pattern#1055291Spiral
• Electronic Structure Modulation via Composition‐Preserving Phase Transformations in Metal–Organic Assemblies on the Surface#137546HAL (France)
• Ultrasound-Assisted Synthesis and Comprehensive Characterization of Nanosized VO(II), Fe(III), and Ru(III) Complexes: From Density Functional Theory/Nonlinear Optical Properties to Pharmaceutical Applications and Docking Insights.#265596NCBI PubMed Central
• A generative ai-driven computational framework for industry-scale discovery of novel battery materials#407978Digital Commons @ NJIT
• Local electronic structure of histidine in aqueous solution#619855eScholarship
• The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study#644951Materials Cloud Archive
• Proton Adsorption on Single-Atom Catalysts: Insights from Electrostatic Interaction Decomposition#207978Yoda MOAI Feed
• GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK#641217DataverseNO Dataverse OAI Archive
• Investigation of the electronic and structural properties of superconducting nickelates by first principles methods : from density functional theory to the GW approximation#294633HAL (France)