dft

Documents about dft

• Sn diffusion in GaN - DFT data#457791RepOD Dataverse OAI Archive
• Crystal structures of apatite-like compounds obtained by DFT calculations#641188DataverseUA Dataverse OAI Archive
• On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS₃ and CrI₃#644961Materials Cloud Archive
• 32-point DFT Approximations Based on Minimal Frobenius Error and DFT Symmetries#821088arXiv (All)
• DFT investigation of CuInS(e)2/In2O3 hetero-interface for improved photovoltaic solar cell performance#357621HAL (France)
• Geometry optimization and UV/Vis spectra of organometallic chalcones functionalized with a benzo‐15‐crown‐5 fragment: A DFT/TD-DFT investigation#947997Repositorio de Universidad Autónoma de Chile.
• Dithiolate auxiliary ligands as electronic modulators in ruthenium-based sensitizers: a DFT and TD-DFT study.#338591NCBI PubMed Central
• Modeling emission features of salicylidene aniline molecular crystals: A QM/QM’ approach#388006HAL (France)
• Réactivité chimique en sοlutiοn dans une apprοche hybride DFΤ Cοnceptuelle et QΤAΙΜ#126922HAL (France)
• Energy conversion process of substituted phthalocyanines with potential application to DSSC: a theoretical study#948890Repositorio de Universidad Autónoma de Chile.
• Computational Design of 6-Substituted Phenalenone Fluorophores: Impact of Electron-Donating Groups#256592İzmir Yüksek Teknoloji Enstitüsü
• DFT+U+V is equivalent to DFT+U with density-dependent hybridized projectors#388503Materials Cloud Archive
• Synthesis, characterization, spectroscopic properties and DFT study of a new pyridazinone family#948395Repositorio de Universidad Autónoma de Chile.
• The adsorption of furfural on SrTiO3 and SrCoxTi1-xO3 perovskites: A DFT study within the molecular cluster approach#948131Repositorio de Universidad Autónoma de Chile.
• Synthesis, characterization, DFT and molecular docking studies of acetone O-((2,5-dichlorophenyl)sulfonyl) oxime "Book Chapter"#406012Muş Alparslan University Institutional Repository
• Decoding orbital interactions in H-bonded melamine networks by combining electron spectroscopy and DFT#459119RepOD Dataverse OAI Archive
• Learning density functionals with differentiable DFT#232863Ora Oxford University Research
• DFT Coordinates for Das, Jurado, and Miller 2026#393651UNC Dataverse Dataverse OAI Archive
• Tuning TiFe doped with Mn and V for enhanced hydrogen storage: Experiments and DFT insights#298602IRIS
• Silicon-metal sublayer engineering of honeycomb borophene: DFT-relaxed structures of 27 dynamically stable 2D X–Si–B monolayers#388501Materials Cloud Archive
• A novel series of pyrazole derivatives toward biological applications: experimental and conceptual DFT characterization#948391Repositorio de Universidad Autónoma de Chile.
• Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides#644931Materials Cloud Archive
• GTP-in-Microtubule DFT Electron Density#369677CaltechDATA
• Synthesis, molecular docking, molecular dynamics and DFT studies of new thiazole derivatives as dual cholinesterase inhibitors against alzheimer’s disease#450228Recep Tayyip Erdoğan University Institutional Repository
• The effect of the functional groups of organic contaminants on their adsorption to PET microplastics: a combined DFT and QSPR approach#15497HAL (France)
• DFT/MRCI assessment of the excited-state interplay in a coumarin-schiff Mg2+ fluorescent sensor#948465Repositorio de Universidad Autónoma de Chile.
• Impact of iodine-induced nonplanarity on the vibrational and electronic properties of a triphenylene derivative: A combined experimental and DFT study#280297HAL (France)
• Synthesis and Characterization of 5,10,15,20-Tetrakis(4-ethylphenyl)porphyrin and (Zn2+, Mn2+, Sn2+, Ni2+, Al3+, V3+)-Derivatives: Photophysical and DFT study#948069Repositorio de Universidad Autónoma de Chile.
• QM9 DFT Electron Density#369676CaltechDATA
• Weak interactions and excited states from Coulomb-attenuated DFT#387515Durham e-Theses
• Enhancing Visible Light Photocatalytic Activity of Holmium Doped G-C3n4 and Dft Theoretical Insights#417044İzmir Yüksek Teknoloji Enstitüsü
• Quinazolinone–hydroxamate derivatives as potential HDAC8 inhibitors: An integrated docking, ADME, DFT, and molecular dynamics study#466997ARPHA OAI-PMH Endpoint
• Structure and Dynamics of Paramagnetic Iron(II) Sites from the DFT-Assisted Solid-State NMR of Molecular and Surface Species#68255HAL (France)
• A Water‐Soluble Fluorescent 2,5‐bis(arylethynyl)rhodacyclopentadiene for Live‐Cell Imaging and Sensing of DNA, RNA, and Protein (BSA)#665134HAL (France)
• A new zero-dimensional (0D) hybrid bismuth (III) halide: Synthesis, crystal structure, thermal analysis, photophysical properties and DFT calculations#948408Repositorio de Universidad Autónoma de Chile.
• C7O2H10 Isomer DFT Electron Density#432763CaltechDATA
• Ternary phase diagram of nitrogen doped lutetium hydrides#644947Materials Cloud Archive
• On the cation–π capabilities of small all sp2-carbon host structures. Evaluation of [6.8]3cyclacene from relativistic DFT calculations#948335Repositorio de Universidad Autónoma de Chile.
• Tungsten(VI) speciation in aqueous fluids at high pressures and high temperatures: in-situ Raman spectroscopy supported by DFT calculations#1001656OKAYAMA UNIVERSITY SCIENTIFIC ACHIEVEMENT REPOSITORY
• Multipoles as quantitative order parameters for altermagnetic spin splitting#227270Materials Cloud Archive
• DFT files of B-RuO2#259821Figshare
• A fast summation method for the DFT-D3 dispersion correction#821950arXiv (All)
• Spectral probe for electron transfer and addition reactions of azide radicals with substituted quinoxalin-2-ones in aqueous solutions#947962Repositorio de Universidad Autónoma de Chile.
• Harmonic predictions for tertiary amines monomers, monohydrates and dihydrates#460819GRO.data Dataverse OAI Archive
• Stability and magnetic behavior of exfoliable nanowire 1D materials#644929Materials Cloud Archive
• Experimental and DFT study of undoped and A/B-site doped Nd1-xAxMn1-yAlyO3 (A = Ca, Sr, Ba) perovskites for thermochemical CO2 conversion#7958HAL (France)
• Role of vacancy defects and iron functionalization on the gas sensing performance of graphene: from DFT simulations to MEMS IDE sensors#412772OpenMETU
• Ce=O Terminated CeO2#350653HAL (France)
• Co₂ Dry Reforming of Ethane Over Ceo2-Supported Metal Catalysts: an Experimental and Dft Study#403997KFUPM ePrints
• Resonant Raman spectroscopies beyond density-functional theory#464616Materials Cloud Archive

Related topics