density functional theory study Latest Research Papers

Performance and mechanism of CuS-modified MWCNTs on mercury removal: Experimental and density functional theory study

Fuel ◽

10.1016/j.fuel.2021.122238 ◽

2022 ◽

Vol 309 ◽

pp. 122238

Author(s):

Haoyun Liu ◽

Wei Ruan ◽

Zhen Zhang ◽

Yaming Zhou ◽

Fenghua Shen ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Mercury Removal ◽

Density Functional Theory Study ◽

Functional Theory ◽

Performance And Mechanism

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Density functional theory study of electronic and optical properties of ScN nitride in NaCl-B1, CsCl-B2, ZB-B3 and NiAs-B8 phases

Bulletin of Materials Science ◽

10.1007/s12034-021-02601-4 ◽

2022 ◽

Vol 45 (1) ◽

Author(s):

Bhila Oliver Mnisi

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Optical Properties

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A density functional theory study of electronic properties of transition metals doped silicon carbide monolayer

International Journal of Quantum Chemistry ◽

10.1002/qua.26877 ◽

2022 ◽

Author(s):

Abdul Majid ◽

Hajra Kanwal ◽

Salahuddin Khan ◽

Shaukat Khan

Keyword(s):

Density Functional Theory ◽

Silicon Carbide ◽

Transition Metals ◽

Electronic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Doped Silicon

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Real-Time, Time-Dependent Density Functional Theory Study on Photoinduced Isomerizations of Azobenzene Under a Light Field

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.1c03442 ◽

2022 ◽

pp. 427-432

Author(s):

Fuxiang He ◽

Xinguo Ren ◽

Jun Jiang ◽

Guozhen Zhang ◽

Lixin He

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Light Field ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Nanocrystalline Eu-doped PrB6 hexaborides with tunable optical absorption: A combined experimental and density functional theory study

Physica B Condensed Matter ◽

10.1016/j.physb.2021.413364 ◽

2022 ◽

Vol 624 ◽

pp. 413364

Author(s):

Jun Wang ◽

Lihong Bao ◽

O. Tegus ◽

Luo Meng Chao ◽

Zizhong Liu

Keyword(s):

Density Functional Theory ◽

Optical Absorption ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Determination on the activity of formed CaSO4 for arsenic adsorption during arsenic capture by CaO with the presence of SO2: Experimental and density functional theory study

Chemical Engineering Journal ◽

10.1016/j.cej.2021.132015 ◽

2022 ◽

Vol 427 ◽

pp. 132015

Author(s):

Xiaoyu Li ◽

Juan Chen ◽

Ruihua Zhao ◽

Zhongpu Xiong ◽

Chunmei Lu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Arsenic Adsorption ◽

Functional Theory

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Density functional theory study of structural, electronic and optical properties of cobalt-doped BaSnO3

Materials Science in Semiconductor Processing ◽

10.1016/j.mssp.2021.106220 ◽

2022 ◽

Vol 137 ◽

pp. 106220

Author(s):

S. Chahib ◽

D. Fasquelle ◽

G. Leroy

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Optical Properties

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The synergetic effect of aqua ligand and metal site on performance of single-atom catalysts in H2O2 synthesis: a Density Functional Theory Study

Physical Chemistry Chemical Physics ◽

10.1039/d1cp05342f ◽

2022 ◽

Author(s):

Xin-Chen Zhu ◽

Wei Zhang ◽

Qian Xia ◽

Anfu Hu ◽

Jian Jiang ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Rational Design ◽

Synergetic Effect ◽

Density Functional Theory Calculations ◽

Single Atom ◽

Density Functional Theory Study ◽

Functional Theory ◽

Metal Site ◽

Coordination Field

To study the effect of coordination field on catalytic property is critical for rational design of outstanding electrocatalyst for H2O2 synthesis. Herein, via density functional theory calculations, we built an...

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A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2021.114950 ◽

2022 ◽

Vol 135 ◽

pp. 114950

Author(s):

İskender Muz ◽

Fahrettin Göktaş ◽

Mustafa Kurban

Keyword(s):

Density Functional Theory ◽

Drug Interaction ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Adsorption mechanism of H2S and CH3SH on Fe(110) surface: A density functional theory study

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2021.114938 ◽

2022 ◽

Vol 135 ◽

pp. 114938

Author(s):

Meng Hao ◽

Wen Zeng ◽

Yanqiong Li

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Adsorption Mechanism ◽

Density Functional Theory Study ◽

Functional Theory

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density functional theory study
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

Performance and mechanism of CuS-modified MWCNTs on mercury removal: Experimental and density functional theory study

Density functional theory study of electronic and optical properties of ScN nitride in NaCl-B1, CsCl-B2, ZB-B3 and NiAs-B8 phases

A density functional theory study of electronic properties of transition metals doped silicon carbide monolayer

Real-Time, Time-Dependent Density Functional Theory Study on Photoinduced Isomerizations of Azobenzene Under a Light Field

Nanocrystalline Eu-doped PrB6 hexaborides with tunable optical absorption: A combined experimental and density functional theory study

Determination on the activity of formed CaSO4 for arsenic adsorption during arsenic capture by CaO with the presence of SO2: Experimental and density functional theory study

Density functional theory study of structural, electronic and optical properties of cobalt-doped BaSnO3

The synergetic effect of aqua ligand and metal site on performance of single-atom catalysts in H2O2 synthesis: a Density Functional Theory Study

A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene

Adsorption mechanism of H2S and CH3SH on Fe(110) surface: A density functional theory study

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density functional theory studyRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

Performance and mechanism of CuS-modified MWCNTs on mercury removal: Experimental and density functional theory study

Density functional theory study of electronic and optical properties of ScN nitride in NaCl-B1, CsCl-B2, ZB-B3 and NiAs-B8 phases

A density functional theory study of electronic properties of transition metals doped silicon carbide monolayer

Real-Time, Time-Dependent Density Functional Theory Study on Photoinduced Isomerizations of Azobenzene Under a Light Field

Nanocrystalline Eu-doped PrB6 hexaborides with tunable optical absorption: A combined experimental and density functional theory study

Determination on the activity of formed CaSO4 for arsenic adsorption during arsenic capture by CaO with the presence of SO2: Experimental and density functional theory study

Density functional theory study of structural, electronic and optical properties of cobalt-doped BaSnO3

The synergetic effect of aqua ligand and metal site on performance of single-atom catalysts in H2O2 synthesis: a Density Functional Theory Study

A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene

Adsorption mechanism of H2S and CH3SH on Fe(110) surface: A density functional theory study

density functional theory study
Recently Published Documents