Hydrofluorination to C60 fullerene and its electronic structures in the gas phase using density functional theory study

Japanese Journal of Applied Physics ◽

10.7567/1347-4065/ab509a ◽

2019 ◽

Vol 58 (12) ◽

pp. 121001 ◽

Author(s):

Hiroshi Kawabata ◽

Hiroto Tachikawa

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Electronic Structures ◽

Density Functional ◽

C60 Fullerene ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Density Functional Theory ◽

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics

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Time dependent density functional theory study of the near-edge x-ray absorption fine structure of benzene in gas phase and on metal surfaces

The Journal of Chemical Physics ◽

10.1063/1.2967190 ◽

2008 ◽

Vol 129 (6) ◽

pp. 064705 ◽

Author(s):

Frans A. Asmuruf ◽

Nicholas A. Besley

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Gas Phase ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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Density Functional Theory Study of ATA, BTAH, and BTAOH as Copper Corrosion Inhibitors: Adsorption onto Cu(111) from Gas Phase

Langmuir ◽

10.1021/la1019789 ◽

2010 ◽

Vol 26 (18) ◽

pp. 14582-14593 ◽

Author(s):

Anton Kokalj ◽

Sebastijan Peljhan

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Corrosion Inhibitors ◽

Density Functional Theory Study ◽

Copper Corrosion ◽

Functional Theory

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A Density Functional Theory Study of Side Chains Effects on the Intermolecular Interactions and Electronic Structures of Small Molecular Acceptors for Organic Photovoltaics

Bulletin of the Korean Chemical Society ◽

10.1002/bkcs.10846 ◽

2016 ◽

Vol 37 (8) ◽

pp. 1244-1252 ◽

Author(s):

Eunji Ko ◽

Dongwook Kim

Keyword(s):

Density Functional Theory ◽

Intermolecular Interactions ◽

Organic Photovoltaics ◽

Electronic Structures ◽

Density Functional ◽

Side Chains ◽

Density Functional Theory Study ◽

Functional Theory

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Reactions of Sulfur Dioxide with Neutral Vanadium Oxide Clusters in the Gas Phase. I. Density Functional Theory Study†

The Journal of Physical Chemistry A ◽

10.1021/jp076439w ◽

2007 ◽

Vol 111 (51) ◽

pp. 13339-13346 ◽

Author(s):

Elena Jakubikova ◽

Elliot R. Bernstein

Keyword(s):

Density Functional Theory ◽

Sulfur Dioxide ◽

Phase I ◽

Vanadium Oxide ◽

Gas Phase ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Vanadium Oxide Clusters

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Comparative density functional theory study on the relative gas phase enthalpies and free energies of formation for the mono- through hepta-halogenated (X=F, Cl, Br) anthraquinones

Nature Precedings ◽

10.1038/npre.2010.5153.1 ◽

2010 ◽

Author(s):

Sierra Rayne ◽

Kaya Forest

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Density Functional Theory Study ◽

Free Energies ◽

Functional Theory

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Oxygen monomers and dimers at gas-phase and Ag(111)-supported nanographenes: A density functional theory study

Journal of Applied Physics ◽

10.1063/1.4795344 ◽

2013 ◽

Vol 113 (11) ◽

pp. 114307 ◽

Author(s):

Manh-Thuong Nguyen

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory study of adsorption geometries and electronic structures of azo-dye-based molecules on anatase TiO2 surface for dye-sensitized solar cell applications

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2017.06.002 ◽

2017 ◽

Vol 76 ◽

pp. 551-561 ◽

Author(s):

Pongthep Prajongtat ◽

Songwut Suramitr ◽

Somkiat Nokbin ◽

Koichi Nakajima ◽

Koichiro Mitsuke ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structures ◽

Azo Dye ◽

Density Functional ◽

Anatase Tio2 ◽

Dye Sensitized Solar Cell ◽

Tio2 Surface ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Thermochemistry of gas phase CF2 reactions: A density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.1288378 ◽

2000 ◽

Vol 113 (10) ◽

pp. 4103-4108 ◽

Author(s):

Kenneth K. S. Lau ◽

Karen K. Gleason ◽

Bernhardt L. Trout

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory study of high-energy metal (Al, Mg, Ti, and Zr)/CuO composites

RSC Advances ◽

10.1039/c6ra18326c ◽

2016 ◽

Vol 6 (93) ◽

pp. 90206-90211 ◽

Author(s):

Guolin Xiong ◽

Chunhong Yang ◽

Weihua Zhu ◽

Heming Xiao

Keyword(s):

Density Functional Theory ◽

Electronic Structures ◽

Density Functional ◽

High Energy ◽

Density Functional Theory Study ◽

Functional Theory ◽

Metastable Intermolecular Composites ◽

We investigated the geometric and electronic structures and stability of high-energy metal metastable intermolecular composites (Al, Mg, Ti, and Zr)/CuO(111) between metal layers and a CuO(111) substrate by density functional theory.

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