density-functional-theory

Documents about density-functional-theory

• Charged excitations made neutral: N-centered ensemble density functional theory of Fukui functions#652169arXiv (All)
• Resonance Raman Spectra and Electronic Transitions in Carotenoids: A Density Functional Theory Study#933856MIDAS OAI-PMH
• Time-Dependent Density Functional Theory with Coulomb Interactions#1012335arXiv (All)
• Dopant-vacancy synergy effects on ferroelectric La doped ZrO2#206617Repositório de Dados da Universidade do Minho Dataverse OAI Archive
• Density functional theory-based modeling and calculations of a polyamide molecular unit for studying forward-osmosis-dewatering of microalgae#260998Animo Repository
• Supplementary Information of#314655Figshare
• Investigations of excitations in topological and correlated magnets using muon-spin spectroscopy and density functional theory#922114Durham e-Theses
• Structural control over equilibrium silicon and oxygen isotopic fractionation: A first-principles density-functional theory study#926402arXiv (All)
• Nonempirical Time-Dependent Density Functional Theory Framework for Nonlocal Exchange--Correlation Potentials#1012761arXiv (All)
• Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers#796422HAL (France)
• Data for LIQUID-H#205125DataverseNO Dataverse OAI Archive
• Density embedding and other electronic structure methods for condensed phase chemistry#228563RUcore, Rutgers University Community Repository
• Supporting data for “Data-Driven Revision of the Exchange-Correlation Energy and Potential in Density Functional Theory”#311431Figshare
• Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient.#9324NCBI PubMed Central
• The Angular Localization Function (ALF): A Practical Tool to Measure Solvent Angular Order with Molecular Density Functional Theory#291676HAL (France)
• Sulfation enabled dynamic activation and single-atom extraction against SO₂ poisoning#614863Figshare
• Vibrational frequencies and stark tuning rate with continuum electro-chemical models and grand canonical density functional theory#674224arXiv (OAI Expanded)
• Vibrational frequencies and stark tuning rate with continuum electro-chemical models and grand canonical density functional theory#677421arXiv (All)
• The inverse problem of time-dependent density functional theory on the torus#1014818arXiv (All)
• Design of Sulfur Resistant Cobalt Catalysts by Boron Promotion: Atomic Scale Insights#1027101İzmir Yüksek Teknoloji Enstitüsü
• Three-dimensional orbital-free density functional theory description of nuclear pasta in the inner crust of neutron stars#1035508arXiv (All)
• From molecules to solids with the DMol3 approach#6957OpenAlex
• Fundamental Study of Density Functional Theory Applied to Triplet State Reactivity: Introduction of the TRIP50 Data Set.#25638NCBI PubMed Central
• Density functional theory study of silicon nanowire surfaces functionalized by grafting organic molecules#275071Materials Cloud Archive
• Structural data for monatomic and molecular Nitrogen in β-Ga2O3#389617RepOD Dataverse OAI Archive
• Theoretical Investigation of Structural and Electronic Properties of HoGa3 Intermetallic Compound#395585Journal of Condensed Matter
• X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula#464490ISTA Publications
• A density functional theory study of amino acids on Mg and Mg-based alloys#984960arXiv (All)
• Attosecond Charge Migration Induced by Core-Level Ionization: A Relativistic Real-Time Time-Dependent Density Functional Theory Perspective#1012614arXiv (All)
• Quantum-Chemical Modeling of Mechanisms and Selectivity in Open-Shell Organometallic Reactions#321497BYU ScholarsArchive
• Theoretical modelling of nano-scaled systems with heavy ions#644441JLUpub
• DFT investigation of xenon clathrate hydrates: Thermodynamic properties and structural insights#126915HAL (France)
• On the sign of the linear magnetoelectric coefficient in Cr2O3#171065HAL (France)
• Electronic, Optical, and Vibrational Properties of an AgAlS2 Crystal in a High-Pressure Phase#206703RepOD Dataverse OAI Archive
• Pentagonal PdTe2 monolayer for sustainable solar-driven hydrogen production#272647Digital Commons @ Michigan Tech
• Multichannel active-space embedding of atomic multiplets in plane-wave density functional theory/projector augmented-wave for core-level spectroscopies#436264HAL (France)
• The kinetics of ethylidyne formation from ethylene on Pd(111)#463884Digital Commons @ Michigan Tech
• Accelerating finite-element-based projector augmented-wave density functional theory calculations with scalable GPU-centric computational methods#998204arXiv (All)
• Rationalizing the "Anomalous" Electrochemical Stark Shift of CO at Pt(111) Through Vibrational Spectroscopy and Density-Functional Theory Calculations#1025391Universität Innsbruck
• Adsorption of Phosgene Gas on Pristine and Noble Metal-Doped B12N12 Nanocages: Insights from Density Functional Theory#1036070arXiv (All)
• Optimizing Density Functional Theory for Strain-Dependent Magnetic Properties of Monolayer MnBi$_2$Te$_4$ with Diffusion Monte Carlo#1052107arXiv (All)
• Dataset for Energy level alignment of vacancy-ordered halide double perovskites#644945Materials Cloud Archive
• The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals#6930OpenAlex
• Mechanistic and kinetic insights into the double alkoxycarbonylation of butadiene toward dimethyl adipate#142636HAL (France)
• High-quality, high-information datasets for universal atomistic machine learning#322709Materials Cloud Archive
• Carbon dioxide hydrogenation to methane on hydrogen boride sheet: a density functional theory study#454709Materials Cloud Archive
• Coupling Density Functional Theory and Discrete Element Method to Predict Volume Change in Batteries and Battery Systems#928056OSF
• Vacancy-Enhanced N-N Bonding and Deep Level Complex Defect Formation in β-Ga2O3#219444RepOD Dataverse OAI Archive
• Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory#384736HAL (France)
• The self-consistent charge density functional tight-binding (DFTB) theory study of carbon adatoms using tuned Hubbard U parameters#611189arXiv (OAI Expanded)