Structure and vibrational frequencies of 6,7-dimethoxy-1,4-dihydro-1,3-quinoxalinedione based on density functional theory calculations: The role of π-electron conjugation and back-donation

The structural and electronic properties of ( C n Li )+ cluster ions with n =1–6 and n =20 have been investigated by performing density functional theory calculations at B3LYP level. The vibrational frequencies of the clusters are also calculated.

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Density functional theory calculations on the active site of biotin synthase: mechanism of S transfer from the Fe2S2 cluster and the role of 1st and 2nd sphere residues

JBIC Journal of Biological Inorganic Chemistry ◽

10.1007/s00775-015-1296-9 ◽

2015 ◽

Vol 20 (7) ◽

pp. 1147-1162 ◽

Cited By ~ 4

Author(s):

Atanu Rana ◽

Subal Dey ◽

Amita Agrawal ◽

Abhishek Dey

Keyword(s):

Density Functional Theory ◽

Active Site ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Biotin Synthase ◽

Functional Theory

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Molecular structures and vibrational frequencies of 2-, 3- and 4-pyridine carboxaldehydes by ab initio Hartree–Fock and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.08.005 ◽

2007 ◽

Vol 67 (2) ◽

pp. 465-471 ◽

Cited By ~ 16

Author(s):

Adnan Sağlam ◽

Fatih Ucun ◽

Vesile Güçlü

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Functional Theory ◽

Hartree Fock

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The role of exchange–correlation functional on the description of multiferroic properties using density functional theory: the ATiO3 (A = Mn, Fe, Ni) case study

RSC Advances ◽

10.1039/c6ra21465g ◽

2016 ◽

Vol 6 (103) ◽

pp. 101216-101225 ◽

Cited By ~ 16

Author(s):

Renan Augusto Pontes Ribeiro ◽

Sergio Ricardo de Lazaro ◽

Carlo Gatti

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Multiferroic Properties ◽

Exchange Correlation

In this study, ab initio density functional theory calculations were performed on ATiO3 (A = Mn, Fe, Ni) materials for multiferroic applications.

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Methanol-to-olefin conversion in ABC-6 zeolite cavities: unravelling the role of cavity shape and size from density functional theory calculations

Physical Chemistry Chemical Physics ◽

10.1039/c8cp00572a ◽

2018 ◽

Vol 20 (21) ◽

pp. 14322-14330 ◽

Cited By ~ 4

Author(s):

Xu Li ◽

Jianwen Jiang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Cavity Shape ◽

Olefin Conversion ◽

Methanol To Olefin ◽

Shape And Size

The role of cavity shape and size in methanol-to-olefin conversion is explored by DFT.

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Revisiting Acido-basicity of the MgO Surface by Periodic Density Functional Theory Calculations: Role of Surface Topology and Ion Coordination on Water Dissociation

The Journal of Physical Chemistry B ◽

10.1021/jp060840l ◽

2006 ◽

Vol 110 (32) ◽

pp. 15878-15886 ◽

Cited By ~ 91

Author(s):

Céline Chizallet ◽

Guylène Costentin ◽

Michel Che ◽

Françoise Delbecq ◽

Philippe Sautet

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Surface Topology ◽

Water Dissociation ◽

Functional Theory ◽

Mgo Surface

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ChemInform Abstract: Infrared Spectra and Density Functional Theory Calculations on Transition Metal Nitrosyls. Vibrational Frequencies of Unsaturated Transition Metal Nitrosyls

ChemInform ◽

10.1002/chin.200226232 ◽

2010 ◽

Vol 33 (26) ◽

pp. no-no

Author(s):

Lester Andrews ◽

Angelo Citra

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Infrared Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Frequencies ◽

Functional Theory ◽

Metal Nitrosyls

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Role of surface peroxo and superoxo species in the low-temperature oxygen buffering of ceria: Density functional theory calculations

Physical Review B ◽

10.1103/physrevb.75.081404 ◽

2007 ◽

Vol 75 (8) ◽

Cited By ~ 74

Author(s):

Min Huang ◽

Stefano Fabris

Keyword(s):

Density Functional Theory ◽

Low Temperature ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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Role of Zr in strengthening MoSi2 from density functional theory calculations

Acta Materialia ◽

10.1016/j.actamat.2017.12.017 ◽

2018 ◽

Vol 145 ◽

pp. 470-476 ◽

Cited By ~ 10

Author(s):

Hui Zheng ◽

Richard Tran ◽

Xiang-Guo Li ◽

Balachandran Radhakrishnan ◽

Shyue Ping Ong

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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