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Related Topics

  • Density Functional Theory Calculations
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  • Density Functional Theory Method
  • Density Functional Calculations
  • Density Functional Calculations
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Articles published on Density Functional Theory

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227194 Search results
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  • New
  • Research Article
  • 10.1016/j.jcis.2026.139862
Unveiling the plasmonic electron origin: dual vacancies synergy in an S-scheme Cu7S4@ZnIn2S4 heterojunction boosting hot electron flow for photothermal H2 evolution.
  • Apr 15, 2026
  • Journal of colloid and interface science
  • Mingkun Wu + 5 more

Unveiling the plasmonic electron origin: dual vacancies synergy in an S-scheme Cu7S4@ZnIn2S4 heterojunction boosting hot electron flow for photothermal H2 evolution.

  • New
  • Research Article
  • 10.1016/j.watres.2026.125499
Screening toxic transformation products of emerging pollutants in advanced oxidation processes with 3D deep learning and in vitro assays.
  • Apr 15, 2026
  • Water research
  • Fulin Shao + 5 more

Screening toxic transformation products of emerging pollutants in advanced oxidation processes with 3D deep learning and in vitro assays.

  • New
  • Research Article
  • 10.1016/j.jcis.2026.139877
Regulating lateral Na ions deposition via ag nanoparticles-modified carbon cloth toward dendrite-free Na metal anodes.
  • Apr 15, 2026
  • Journal of colloid and interface science
  • Xiaodong Sun + 7 more

Regulating lateral Na ions deposition via ag nanoparticles-modified carbon cloth toward dendrite-free Na metal anodes.

  • New
  • Research Article
  • 10.1016/j.jcis.2025.139777
Self-reduced CuₓO multichannels at TiO2/porphyrin metal-organic frameworks interface for enhanced photocatalytic hydrogen evolution.
  • Apr 1, 2026
  • Journal of colloid and interface science
  • Xiang Cheng + 5 more

Self-reduced CuₓO multichannels at TiO2/porphyrin metal-organic frameworks interface for enhanced photocatalytic hydrogen evolution.

  • New
  • Research Article
  • 10.1016/j.jcis.2025.139713
Dynamic active site reconstruction dictates the oxygen evolution reaction performance of cobalt-based electrocatalysts.
  • Apr 1, 2026
  • Journal of colloid and interface science
  • Panesun Tukur + 8 more

Dynamic active site reconstruction dictates the oxygen evolution reaction performance of cobalt-based electrocatalysts.

  • New
  • Research Article
  • 10.1016/j.jinorgbio.2025.113208
Multimodal anticancer potential of newly synthesized palladium(II), platinum(II), and gold(III) complexes with 2-(Thiazol-2-yl)pyridine-4,5-dicarboxylate dimethyl ester.
  • Apr 1, 2026
  • Journal of inorganic biochemistry
  • Tina P Andrejević + 11 more

Multimodal anticancer potential of newly synthesized palladium(II), platinum(II), and gold(III) complexes with 2-(Thiazol-2-yl)pyridine-4,5-dicarboxylate dimethyl ester.

  • New
  • Research Article
  • 10.1016/j.jcis.2025.139644
3D honeycomb-like PdAg Nanoframework with optimized geometric and Interface electronic structure enable efficient ethanol oxidation via dual-pathway mechanism.
  • Apr 1, 2026
  • Journal of colloid and interface science
  • Cuilan Tang + 3 more

3D honeycomb-like PdAg Nanoframework with optimized geometric and Interface electronic structure enable efficient ethanol oxidation via dual-pathway mechanism.

  • New
  • Research Article
  • 10.1016/j.envres.2026.123974
Application of novel magnetic biochar: Material performance and mechanisms for efficient persulfate activation in sulfamethoxazole degradation.
  • Apr 1, 2026
  • Environmental research
  • Yunfei Wang + 5 more

Application of novel magnetic biochar: Material performance and mechanisms for efficient persulfate activation in sulfamethoxazole degradation.

  • New
  • Research Article
  • 10.1016/j.jcis.2025.139679
Heteroatom substitution boosts Electrocatalytic Ammonia synthesis in porous coordination network.
  • Apr 1, 2026
  • Journal of colloid and interface science
  • Jing Xu + 8 more

Heteroatom substitution boosts Electrocatalytic Ammonia synthesis in porous coordination network.

  • New
  • Research Article
  • 10.1016/j.jcis.2026.139827
MXene/Fe2O3 composite synthesized by electrostatic adsorption method as a high-performance anode material for Li-ion batteries.
  • Apr 1, 2026
  • Journal of colloid and interface science
  • Ziwei Zhang + 5 more

MXene/Fe2O3 composite synthesized by electrostatic adsorption method as a high-performance anode material for Li-ion batteries.

  • New
  • Research Article
  • 10.1016/j.talanta.2025.129143
Core-shell structured nickel@polydopamine magnetic composite nanotubes for chelator-free protein removal: Self-released Ni2+-mediated selective adsorption of histidine-rich proteins.
  • Apr 1, 2026
  • Talanta
  • Chang Liu + 8 more

Core-shell structured nickel@polydopamine magnetic composite nanotubes for chelator-free protein removal: Self-released Ni2+-mediated selective adsorption of histidine-rich proteins.

  • New
  • Research Article
  • 10.1016/j.vetpar.2026.110725
Chemico-pharmacological and computational evaluation of Artocarpus chaplasha; Comparative anthelmintic and cytotoxic potential between bark and seed.
  • Apr 1, 2026
  • Veterinary parasitology
  • Famim Ahmed + 6 more

Chemico-pharmacological and computational evaluation of Artocarpus chaplasha; Comparative anthelmintic and cytotoxic potential between bark and seed.

  • New
  • Research Article
  • 10.1016/j.watres.2026.125549
Asymmetric Fe-N3C coordination in Fe single-atom sites boosts electrochemical activation of H2O2 for efficient •OH generation.
  • Apr 1, 2026
  • Water research
  • Shiyan Sun + 5 more

Asymmetric Fe-N3C coordination in Fe single-atom sites boosts electrochemical activation of H2O2 for efficient •OH generation.

  • New
  • Research Article
  • Cite Count Icon 1
  • 10.1016/j.compbiolchem.2025.108821
Mechanistic insights into marine-derived PDE6D inhibitors disrupting prenyl-binding to modulate leukemia-associated RAS trafficking.
  • Apr 1, 2026
  • Computational biology and chemistry
  • Perwez Alam + 3 more

Mechanistic insights into marine-derived PDE6D inhibitors disrupting prenyl-binding to modulate leukemia-associated RAS trafficking.

  • New
  • Research Article
  • 10.1016/j.saa.2026.127500
A novel amide-quinoline salt-based mitochondrial-targeted fluorescent probe for detecting pH in cells and water samples.
  • Apr 1, 2026
  • Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
  • Feng-Ting Liu + 4 more

A novel amide-quinoline salt-based mitochondrial-targeted fluorescent probe for detecting pH in cells and water samples.

  • New
  • Research Article
  • 10.1016/j.jcis.2025.139791
Electronic structure engineering of ultradispersed Ru in NiO nanobricks for selective and efficient ethanol electrooxidation.
  • Apr 1, 2026
  • Journal of colloid and interface science
  • Tianxiang Luo + 8 more

Electronic structure engineering of ultradispersed Ru in NiO nanobricks for selective and efficient ethanol electrooxidation.

  • New
  • Research Article
  • 10.1016/j.jcis.2025.139806
Widening the ammonia selective catalytic reduction window over copper-based SSZ-39 zeolites: Synergy of copper(II) ions and copper oxide clusters.
  • Apr 1, 2026
  • Journal of colloid and interface science
  • Chunhui Cheng + 7 more

Widening the ammonia selective catalytic reduction window over copper-based SSZ-39 zeolites: Synergy of copper(II) ions and copper oxide clusters.

  • New
  • Research Article
  • 10.1016/j.neuroscience.2026.02.007
Unravelling the therapeutic potential of chrysin against ischemic stroke and post-stroke cognitive impairment: a network pharmacology and in-silico perspective.
  • Apr 1, 2026
  • Neuroscience
  • Pooja Gandharvachari Achar + 7 more

Unravelling the therapeutic potential of chrysin against ischemic stroke and post-stroke cognitive impairment: a network pharmacology and in-silico perspective.

  • New
  • Research Article
  • 10.1016/j.saa.2025.127420
Ultra-sensitive fluorene-based fluorescent sensors for Hg2+ detection using smartphone-assisted RGB analysis in water and food matrices.
  • Apr 1, 2026
  • Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
  • Süreyya Oğuz Tümay + 5 more

Ultra-sensitive fluorene-based fluorescent sensors for Hg2+ detection using smartphone-assisted RGB analysis in water and food matrices.

  • New
  • Research Article
  • Cite Count Icon 1
  • 10.1016/j.dyepig.2025.113455
Supramolecular interactions between methyl derivatives of perylene diimide (PDI) and their composites doped with GMP to study the optoelectronic properties through density functional theory (DFT) calculations
  • Apr 1, 2026
  • Dyes and Pigments
  • Ali Raza Ayub + 7 more

Supramolecular interactions between methyl derivatives of perylene diimide (PDI) and their composites doped with GMP to study the optoelectronic properties through density functional theory (DFT) calculations

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