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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Density Functional Theory Study of Small Vanadium Oxide Clusters†

The Journal of Physical Chemistry A ◽

10.1021/jp0745844 ◽

2007 ◽

Vol 111 (50) ◽

pp. 12938-12943 ◽

Author(s):

Elena Jakubikova ◽

Anthony K. Rappé ◽

Elliot R. Bernstein

Keyword(s):

Density Functional Theory ◽

Vanadium Oxide ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Vanadium Oxide Clusters

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Oxygen Release from Cationic Niobium–Vanadium Oxide Clusters, NbnVmOk+, Revealed by Gas Phase Thermal Desorption Spectrometry and Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.7b01961 ◽

2017 ◽

Vol 121 (20) ◽

pp. 3864-3870 ◽

Author(s):

Daigo Masuzaki ◽

Toshiaki Nagata ◽

Fumitaka Mafuné

Keyword(s):

Density Functional Theory ◽

Vanadium Oxide ◽

Gas Phase ◽

Thermal Desorption ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Oxygen Release ◽

Functional Theory ◽

Thermal Desorption Spectrometry ◽

Vanadium Oxide Clusters

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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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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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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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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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Gas-phase thermochemical properties of some tri-substituted phenols: A density functional theory study

The Journal of Chemical Thermodynamics ◽

10.1016/j.jct.2014.08.025 ◽

2015 ◽

Vol 80 ◽

pp. 65-72 ◽

Author(s):

Margarida S. Miranda ◽

Joaquim C.G. Esteves da Silva ◽

Joel F. Liebman

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Thermochemical Properties ◽

Density Functional Theory Study ◽

Substituted Phenols ◽

Functional Theory

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