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Academic Journal

DFT/TD-DFT ANALYSIS OF 2-CHLORO-7-METHYLQUINOLINE-3-CARBALDEHYDE USING COMPUTER COMPUTING METHOD.

Authors : KUŞ, Nihal¹

Source: Eskişehir Technical University Journal of Science & Technology B - Theoretical Sciences. 2021 Special Issue, Vol. 9, p85-93. 9p.

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Academic Journal

Theoretical design of low bandgap donor–acceptor (D-A) monomers for polymer solar cells: DFT and TD-DFT study.

Authors : Vuai, Said A.H.¹ (AUTHOR); Babu, Numbury Surendra¹ (AUTHOR)

Source: Designed Monomers & Polymers. Dec2021, Vol. 24 Issue 1, p125-137. 13p.

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Academic Journal

DFT and TD-DFT Study of Only First Diaminomalenonitrile Based Molecular Receptor for Fluoride Anion: Correlation of Calculated and Experimental Results.

Authors : Kaloo, M. A.^1,2 ; Basheer, H.¹; Rather, M. A.²

Source: Journal of Scientific Research. 2021, Vol. 13 Issue 3, p923-933. 11p.

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Academic Journal

DFT and TD‐DFT Study on Azobenzene‐Based Dye Covalently Attached to Silane Coupling Agents: Toward Dye‐Sensitized TiO2 Catalyst and Dye‐Sensitized Solar Cell Applications.

Authors : Takeshita, Tatsuya¹ (AUTHOR)

Source: ChemistrySelect. 6/28/2021, Vol. 6 Issue 24, p6011-6018. 8p.

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Academic Journal

Theoretical studies of optoelectronic and photovoltaic properties of D–A polymer monomers by Density Functional Theory (DFT).

Authors : Babu, Numbury Surendra¹ (AUTHOR) ; Vuai, Said A.H.¹ (AUTHOR)

Source: Designed Monomers & Polymers. Dec2021, Vol. 24 Issue 1, p226-239. 14p.

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Academic Journal

Understanding the Chemical Reactivity of Dihydroxyfumaric Acid and its Derivatives through Conceptual DFT.

Authors : DUCA, GHEORGHE¹; BOLOCAN, NATALIA¹

Source: Revista de Chimie. 2021, Issue 4, p162-174. 13p.

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Academic Journal

Water‐Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: Heterogeneous Catalysis via DFT‐MD and Metadynamics Simulations.

Authors : Creazzo, Fabrizio¹ (AUTHOR); Luber, Sandra¹ (AUTHOR)

Source: Chemistry - A European Journal. 12/6/2021, Vol. 27 Issue 68, p17024-17037. 14p.

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Academic Journal

Development of a Flexible Tripodal Hydroxypyridinone Ligand with Cyclohexane Framework: Complexation, Solution Thermodynamics, Spectroscopic and DFT Studies.

Authors : Dash, Dibyajit¹ (AUTHOR); Baral, Minati² (AUTHOR); Kanungo, Bikram K¹ (AUTHOR)

Source: ChemistrySelect. 11/22/2021, Vol. 6 Issue 43, p12165-12181. 17p.

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Academic Journal

A study on the pyrolysis mechanism of a β-O-4 lignin dimer model compound using DFT combined with Py-GC/MS.

Authors : Shen, Qingru¹ (AUTHOR); Fu, Zewu¹ (AUTHOR); Li, Rui¹ (AUTHOR)

Source: Journal of Thermal Analysis & Calorimetry. Nov2021, Vol. 146 Issue 4, p1751-1761. 11p.

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Academic Journal

A combined experimental and TDDFT-DFT investigation of structural and optical properties of novel pyrazole-1, 2, 3-triazole hybrids as optoelectronic devices.

Authors : El Azab, I. H.¹ (AUTHOR); Ibrahim, A.² (AUTHOR); Abdel El-Moneim, M.³ (AUTHOR)

Source: Phase Transitions. November 2021, Vol. 94 Issue 11, p794-814. 21p.

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فلترة النتائج

DFT/TD-DFT ANALYSIS OF 2-CHLORO-7-METHYLQUINOLINE-3-CARBALDEHYDE USING COMPUTER COMPUTING METHOD.

Theoretical design of low bandgap donor–acceptor (D-A) monomers for polymer solar cells: DFT and TD-DFT study.

DFT and TD-DFT Study of Only First Diaminomalenonitrile Based Molecular Receptor for Fluoride Anion: Correlation of Calculated and Experimental Results.

DFT and TD‐DFT Study on Azobenzene‐Based Dye Covalently Attached to Silane Coupling Agents: Toward Dye‐Sensitized TiO2 Catalyst and Dye‐Sensitized Solar Cell Applications.

Theoretical studies of optoelectronic and photovoltaic properties of D–A polymer monomers by Density Functional Theory (DFT).

Understanding the Chemical Reactivity of Dihydroxyfumaric Acid and its Derivatives through Conceptual DFT.

Water‐Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: Heterogeneous Catalysis via DFT‐MD and Metadynamics Simulations.

Development of a Flexible Tripodal Hydroxypyridinone Ligand with Cyclohexane Framework: Complexation, Solution Thermodynamics, Spectroscopic and DFT Studies.

A study on the pyrolysis mechanism of a β-O-4 lignin dimer model compound using DFT combined with Py-GC/MS.

A combined experimental and TDDFT-DFT investigation of structural and optical properties of novel pyrazole-1, 2, 3-triazole hybrids as optoelectronic devices.

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