Polaronic and Electrochemical Signatures in Group IVB (Ti, Zr, Hf) Oxides: Unified SKP–DFT Insights for Tunable Transport in Energy and Electronic Devices
Sign Up to like & getrecommendations! Published in 2025 at "Advanced Functional Materials"
DOI: 10.1002/adfm.202509853
Abstract: Understanding interfacial energetics and transport mechanisms in transition metal oxides is key to unlocking their potential in microelectronics, memory, and energy harvesting and storage. Here, a unified electrochemical potential scale is established for the group… read more here.
Keywords: ivb oxides; transport; group ivb; energy ... See more keywords
Integrated AI and DFT: A Revolutionary Computational Breakthrough for Microwave‐Absorbing Materials Design
Sign Up to like & getrecommendations! Published in 2025 at "Advanced Science"
DOI: 10.1002/advs.202513098
Abstract: Microwave‐absorbing materials (MAM) are important for modern technologies, but the design of MAM remains hindered by insufficient experimental characterization of the microscopic mechanisms governing electromagnetic (EM) energy dissipation. While Density Functional Theory (DFT) provides theoretical… read more here.
Keywords: integrated dft; dft; dft revolutionary; microwave absorbing ... See more keywords
Development of 3D Polymer DFT and Its Application to Molecular Transport through a Surfactant-Covered Interface
Sign Up to like & getrecommendations! Published in 2018 at "Aiche Journal"
DOI: 10.1002/aic.15858
Abstract: We have developed a three-dimensional polymer density functional theory (DFT) and applied it to predict the thermodynamic and structural information of molecular transport through a surfactant-covered interface. The green recursive function method has been employed… read more here.
Keywords: dft; transport; surfactant covered; transport surfactant ... See more keywords
New triorganotin(IV) complexes of quinolone antibacterial drug sparfloxacin: Synthesis, structural characterization, DFT studies and biological activity
Sign Up to like & getrecommendations! Published in 2018 at "Applied Organometallic Chemistry"
DOI: 10.1002/aoc.4324
Abstract: A new series of triorganotin(IV) complexes of sparfloxacin (HL) having general formula R3SnL (where L is the monoanion of sparfloxacin (HL) and R = Me (1)/n-Bu (2)/Ph (3)/Cy (4)) have been synthesized and characterized by… read more here.
Keywords: sparfloxacin; dft; new triorganotin; activity ... See more keywords
Synthesis and Characterization of a New Neodymium Complex: DFT Insights and Potential Anticancer Applications
Sign Up to like & getrecommendations! Published in 2025 at "Applied Organometallic Chemistry"
DOI: 10.1002/aoc.70067
Abstract: A new complex of type [Nd (HL) (NO3)2] has been synthesized with a Schiff base ligand H2L derived from 2‐hydroxy‐3‐methoxybenzaldehyde and L‐histidine. The structure of the synthesized complex was established using elemental analysis, molar conductivities,… read more here.
Keywords: iii; anticancer; dft; ligand ... See more keywords
Synthesis, Characterization, DFT, TEM, Anticancer, Antibacterial, and Electrical Properties Studies of Novel VO(II), Cu(II), Ru(III), and Ag(I) Complexes With Hydrazone Derivatives
Sign Up to like & getrecommendations! Published in 2025 at "Applied Organometallic Chemistry"
DOI: 10.1002/aoc.70073
Abstract: Four new VO(II), Cu(II), Ru(III), and Ag(I) chelates were created from the ligand, 2‐(phenylglycyl)‐N‐(p‐tolyl)hydrazine‐1‐carbothioamide(H2L). The structures of the new compounds were investigated using analytical and spectroscopic techniques and supported by the theoretical DFT study. In… read more here.
Keywords: iii; dft; synthesis characterization; dft tem ... See more keywords
Selective Novel Metal‐Coordinated Biomedical Agents Encompassing Tetradentate Salen Ligand: Structural Elucidation, DFT Calculation, Cytotoxic, and Antioxidant Activities Supported by Molecular Docking Approach
Sign Up to like & getrecommendations! Published in 2025 at "Applied Organometallic Chemistry"
DOI: 10.1002/aoc.7991
Abstract: Several physicochemical and analytical methods were employed to elucidate the structural analysis of some novel complexes derived from the {3,4‐bis‐[(3‐ethoxy‐2‐hydroxy‐benzylidene)‐amino]‐phenyl}‐phenyl‐methanone (ESAB ligand). Decomposition point determination, elemental analysis (CHN), spectroscopy (IR, NMR, and mass spectrometry), conductivity,… read more here.
Keywords: molecular docking; dft; ligand; metal ... See more keywords
Investigating the Effects of K Species on V2O5‐WO3/TiO2 Catalyst: A DFT‐Supported Comparative Analysis of Poisoning Methods
Sign Up to like & getrecommendations! Published in 2025 at "Asia-Pacific Journal of Chemical Engineering"
DOI: 10.1002/apj.70002
Abstract: The deactivation of V2O5‐WO3/TiO2 (V‐W/TiO2) catalysts in NH3‐selective catalytic reduction (SCR) due to potassium (K) species from coal‐fired power plant emissions has garnered significant attention, though the underlying mechanisms remain unclear. This study explores these… read more here.
Keywords: catalyst; dft; tio2; investigating effects ... See more keywords
Investigating CO2 Methanation on Ni and Ru: DFT Assisted Microkinetic Analysis
Sign Up to like & getrecommendations! Published in 2021 at "ChemCatChem"
DOI: 10.1002/cctc.202100073
Abstract: A multiscale analysis combining density functional theory (DFT) and microkinetic modeling is performed to resolve the uncertainties in CO2 methanation reaction mechanism and kinetics on popular Ni and Ru catalysts. The most debated issues are… read more here.
Keywords: dft; dissociation; co2 methanation; analysis ... See more keywords
Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC‐CI and TD‐DFT Study
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25553
Abstract: Recently, exciton‐controlled hybridization‐sensitive fluorescent oligonucleotide (ECHO) probe, which shows strong emission in the near‐infrared region via hybridization to the target DNA and/or RNA strand, has been developed. In this work, photophysical properties of the chromophores… read more here.
Keywords: dft; fluorescent imaging; properties fluorescent; sac dft ... See more keywords
iVI‐TD‐DFT: An iterative vector interaction method for exterior/interior roots of TD‐DFT
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25569
Abstract: The recently proposed iterative vector interaction (iVI) method for large Hermitian eigenvalue problems (Huang et al., J. Comput. Chem. 2017, 38, 2481) is extended to generalized eigenvalue problems, HC = SCE, with the metric S… read more here.
Keywords: dft; vector interaction; ivi dft; exterior interior ... See more keywords