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Hybrid functional
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Keyword
keyword
Hybrid functional
RIS
0.002
(Research Intensity Score)
Papers
236
Top papers
Structural, electronic, optical and mechanical properties of oxide-based perovskite ABO3 (A = Cu, Nd and B = Sn, Sc): A DFT study
2022 · 101 citations
Accelerating the Discovery of g-C 3 N 4 -Supported Single Atom Catalysts for Hydrogen Evolution Reaction: A Combined DFT and Machine Learning Strategy
2023 · 76 citations
Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study
2021 · 217 citations
Universal Polaronic Behavior in Elemental Doping of MoS 2 from First-Principles
2024 · 28 citations
Minimizing hydrogen vacancies to enable highly efficient hybrid perovskites
2021 · 176 citations
Gold-Standard Chemical Database 137 (GSCDB137): A Diverse Set of Accurate Energy Differences for Assessing and Developing Density Functionals
2025 · 13 citations
Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization
2020 · 195 citations
Modeling Hydrogen and Oxygen Evolution Reactions on Single Atom Catalysts with Density Functional Theory: Role of the Functional
2022 · 77 citations
Next-generation solar absorber candidate Rb2PdTe2: a study based on DFT, SCAPS-1D, and machine learning approaches
2025 · 10 citations
Newest papers
Halide-driven tuning of structural, electronic, and optical properties in lead-free K2AgSbX6 (X = I, Br, Cl) double perovskites: a DFT study
2026 · 4 citations
Comprehensive DFT study of the optoelectronic and thermomechanical properties of orthorhombic RbBaPO4 for device applications
2026 · 3 citations
Lattice engineering of BaTiO3 ceramics through Ca/Zr co-doping: experimental and first-principles analysis
2026 · 2 citations
Carbon‐Modified SnS 2 /g‐C 3 N 4 S‐Scheme Heterostructure with Enhanced Interfacial Charge Transfer for Efficient Photocatalytic Reduction of Cr(VI) and 4‐Nitrophenol
2026
I2O2: High level theoretical studies and a benchmark of DFT functionals
2026
I2O2: High Level Theoretical Studies and a Benchmark of DFT Functionals
2026
I2O2: High Level Theoretical Studies and a Benchmark of DFT Functionals
2026
First-principles study of the structural, electronic and optical properties of WSe 2 monolayer under biaxial strain
2026
The structural, magnetic, electronic, optical and mechanical properties of some rare earth sesquioxides Re 2 O 3 (Re=Gd and Tb): first-principles calculations
2026
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