A dispersion-corrected density functional theory study of hexamers of formic acid

Shane P. McCarthy; Amlan K. Roy; Sergey Kazachenko; Ajit J. Thakkar

doi:10.1139/cjc-2012-0507

A dispersion-corrected density functional theory study of hexamers of formic acid

Canadian Journal of Chemistry ◽

10.1139/cjc-2012-0507 ◽

2013 ◽

Vol 91 (7) ◽

pp. 527-528 ◽

Cited By ~ 2

Author(s):

Shane P. McCarthy ◽

Amlan K. Roy ◽

Sergey Kazachenko ◽

Ajit J. Thakkar

Keyword(s):

Density Functional Theory ◽

Formic Acid ◽

Density Functional ◽

Energy Structure ◽

Density Functional Theory Study ◽

Functional Theory ◽

Effective Potentials

Density functional theory with dispersion-correcting effective potentials is used to examine the low-lying isomers of the formic acid hexamer. The lowest-energy structure is a chairlike ring of six Z monomers. π-Stacked structures consisting of a dimer and tetramer lie higher in energy.

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Phenyl-Modified Carbon Nitride Quantum Nanoflakes for Ultra-Highly Selective Sensing of Formic Acid: A Combined Experimental by QCM and Density Functional Theory Study

ACS Applied Materials & Interfaces ◽

10.1021/acsami.1c12196 ◽

2021 ◽

Author(s):

Nagy L. Torad ◽

Hamza El-Hosainy ◽

Mohamed Esmat ◽

Khaled E. El-Kelany ◽

Rafat Tahawy ◽

...

Keyword(s):

Density Functional Theory ◽

Formic Acid ◽

Density Functional ◽

Carbon Nitride ◽

Density Functional Theory Study ◽

Functional Theory

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Molybdenum carbide catalysed hydrogen production from formic acid – A density functional theory study

Journal of Power Sources ◽

10.1016/j.jpowsour.2013.07.102 ◽

2014 ◽

Vol 246 ◽

pp. 548-555 ◽

Cited By ~ 37

Author(s):

Qiquan Luo ◽

Tao Wang ◽

Guido Walther ◽

Matthias Beller ◽

Haijun Jiao

Keyword(s):

Density Functional Theory ◽

Hydrogen Production ◽

Formic Acid ◽

Density Functional ◽

Molybdenum Carbide ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study of Formic Acid Adsorption on Anatase TiO2(001): Geometries, Energetics, and Effects of Coverage, Hydration, and Reconstruction

The Journal of Physical Chemistry B ◽

10.1021/jp056572t ◽

2006 ◽

Vol 110 (6) ◽

pp. 2804-2811 ◽

Cited By ~ 181

Author(s):

Xue-Qing Gong ◽

Annabella Selloni ◽

Andrea Vittadini

Keyword(s):

Density Functional Theory ◽

Formic Acid ◽

Density Functional ◽

Anatase Tio2 ◽

Density Functional Theory Study ◽

Functional Theory

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Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory study

ACS Catalysis ◽

10.1021/cs500737p ◽

2014 ◽

Vol 4 (12) ◽

pp. 4434-4445 ◽

Cited By ~ 120

Author(s):

Jeffrey A. Herron ◽

Jessica Scaranto ◽

Peter Ferrin ◽

Sha Li ◽

Manos Mavrikakis

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Formic Acid ◽

Density Functional ◽

Density Functional Theory Study ◽

Acid Decomposition ◽

Functional Theory ◽

Formic Acid Decomposition ◽

Transition Metal Surfaces ◽

Model Transition

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Double π- and σ-hydrogen bonding in formic acid complexes with pyrrole and imidazole: an ab initio and density functional theory study

Mendeleev Communications ◽

10.1070/mc2003v013n05abeh001820 ◽

2003 ◽

Vol 13 (5) ◽

pp. 207-209

Author(s):

Ruslan M. Minyaev ◽

Vladimir I. Minkin ◽

Tatyana N. Gribanova ◽

Andrey G. Starikov

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Formic Acid ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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A density functional theory study of double proton transfer reactions in formamide, formamide-formic acid and formic acid dimers

Chinese Journal of Physics ◽

10.1016/j.cjph.2017.01.001 ◽

2017 ◽

Vol 55 (3) ◽

pp. 719-728 ◽

Cited By ~ 1

Author(s):

Yi-Siang Wang ◽

Kai-Lun Shen ◽

Sheng D. Chao

Keyword(s):

Density Functional Theory ◽

Proton Transfer ◽

Formic Acid ◽

Density Functional ◽

Transfer Reactions ◽

Density Functional Theory Study ◽

Functional Theory ◽

Double Proton Transfer ◽

Proton Transfer Reactions

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Adsorption of formic acid on rutile TiO2 (110) revisited: An infrared reflection-absorption spectroscopy and density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.4855176 ◽

2014 ◽

Vol 140 (3) ◽

pp. 034705 ◽

Cited By ~ 34

Author(s):

A. Mattsson ◽

Shuanglin Hu ◽

K. Hermansson ◽

L. Österlund

Keyword(s):

Density Functional Theory ◽

Formic Acid ◽

Absorption Spectroscopy ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Rutile Tio2 ◽

Infrared Reflection Absorption Spectroscopy ◽

Infrared Reflection

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Density functional theory study on the adsorption and decomposition of the formic acid catalyzed by highly active mushroom-like Au@Pd@Pt tri-metallic nanoparticles

Physical Chemistry Chemical Physics ◽

10.1039/c3cp44053b ◽

2013 ◽

Vol 15 (13) ◽

pp. 4625 ◽

Cited By ~ 17

Author(s):

Sai Duan ◽

Yong-Fei Ji ◽

Ping-Ping Fang ◽

Yan-Xia Chen ◽

Xin Xu ◽

...

Keyword(s):

Density Functional Theory ◽

Formic Acid ◽

Metallic Nanoparticles ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Highly Active ◽

Acid Catalyzed

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Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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