Quantum-Chemical DFT Study of Direct and H- and C-Assisted CO Dissociation on the χ-Fe5C2 Hägg Carbide

We used a quantum chemical approach to investigate the optoelectronic properties of dyes T1–T5 for dye-sensitized solar cells using DFT and TD-DFT computation. The newly designed molecules exhibited outstanding photovoltaic and optoelectronic properties.

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Quantum Chemical Calculations on Locked Nucleic Acid based Modifications: A Density Functional Theory (DFT) Study

10.22541/au.160349163.36570863/v1 ◽

2020 ◽

Author(s):

Mallikarjunachari Uppuladinne ◽

Dikshita Dowerah ◽

Uddhavesh Sonavane ◽

Suvendra Kumar Ray ◽

Ramesh Deka ◽

...

Keyword(s):

Density Functional Theory ◽

Nucleic Acid ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Density Functional ◽

Locked Nucleic Acid ◽

Dft Study ◽

Functional Theory

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Solvent and spin state effects on molecular structure, IR spectra, binding energies and quantum chemical reactivity indices of deferiprone–ferric complex: DFT study

Polyhedron ◽

10.1016/j.poly.2016.06.041 ◽

2016 ◽

Vol 117 ◽

pp. 623-627 ◽

Cited By ~ 11

Author(s):

Sadegh Kaviani ◽

Mohammad Izadyar ◽

Mohammad Reza Housaindokht

Keyword(s):

Molecular Structure ◽

Ir Spectra ◽

Spin State ◽

Quantum Chemical ◽

Chemical Reactivity ◽

Binding Energies ◽

Dft Study ◽

Reactivity Indices

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A quantum-chemical DFT study of the mechanism and regioselectivity of the 1,3-dipolar cycloaddition reaction of nitrile oxide with electron-rich ethylenes

International Journal of Quantum Chemistry ◽

10.1002/qua.25540 ◽

2017 ◽

Vol 118 (11) ◽

pp. e25540 ◽

Cited By ~ 6

Author(s):

Wassila Yahia ◽

Abdelmalek Khorief Nacereddine ◽

Messaoud Liacha ◽

Abdelhafid Djerourou

Keyword(s):

Quantum Chemical ◽

Cycloaddition Reaction ◽

Nitrile Oxide ◽

Dft Study ◽

Dipolar Cycloaddition

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Direct versus Hydrogen-Assisted CO Dissociation on the Fe (100) Surface: a DFT Study

ChemPhysChem ◽

10.1002/cphc.201100759 ◽

2011 ◽

Vol 13 (1) ◽

pp. 89-91 ◽

Cited By ~ 47

Author(s):

Mohammad Reza Elahifard ◽

Manuel Pérez Jigato ◽

J. W. Hans Niemantsverdriet

Keyword(s):

Dft Study ◽

Co Dissociation

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The quantum-chemical basis of the catalytic reactivity of transition metals

Philosophical Transactions of the Royal Society of London Series A Physical and Engineering Sciences ◽

10.1098/rsta.1992.0100 ◽

1992 ◽

Vol 341 (1661) ◽

pp. 269-282 ◽

Cited By ~ 8

Keyword(s):

Quantum Chemical ◽

Oxidation Reaction ◽

Active Sites ◽

State Of The Art ◽

Reaction Paths ◽

Chemical Methods ◽

Quantum Chemical Methods ◽

Co Dissociation ◽

Catalytically Active ◽

Catalytic Reactivity

State of the art computational quantum-chemical methods enable the modelling of catalytically active sites with an accuracy of relevance to chemical predictability. This opens the possibility to predict reaction paths of elementary reaction steps on catalytically active surfaces. The results of such an approach are illustrated for a few dissociation and association reactions as they occur on transition metal surfaces. Examples to be given concern CO dissociation, carbon-carbon coupling and NH 3 oxidation. Reaction paths appear to be controlled by the principle of minimum surface atom sharing.

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