Solvatochromic shifts from coupled-cluster theory embedded in density functional theory

2013 ◽  
Vol 139 (10) ◽  
pp. 104106 ◽  
Author(s):  
Sebastian Höfener ◽  
André Severo Pereira Gomes ◽  
Lucas Visscher
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Solvatochromic Shifts

Decomposition pathways of formamide in the presence of vanadium and titanium monoxides

2015 ◽  
Vol 17 (26) ◽  
pp. 16927-16936 ◽  
Author(s):  
Huyen Thi Nguyen ◽  
Minh Tho Nguyen
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Coupled Cluster Theory ◽  
Cluster Theory

Thermally feasible decomposition pathways of formamide (FM) in the presence of vanadium VO(X4Σ−) and titanium TiO(X3Δ) monoxides are determined using density functional theory (the BP86 functional) and coupled-cluster theory (CCSD(T)) computations with large basis sets.

scholarly journals Predicting band gaps of semiconductors with quantum chemistry

2020 ◽  
Vol 246 ◽  
pp. 00006
Author(s):  
Anneke Dittmer
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemistry ◽  
Band Gap ◽  
Organic Semiconductors ◽  
Density Functional ◽  
Band Gaps ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Coupled Cluster Theory ◽  
Electrostatic Embedding

The following article gives a brief introduction to quantum chemistry and its application to the prediction of band gaps of inorganic and organic semiconductors. Two important quantum chemistry concepts —Density Functional Theory (DFT) and Coupled Cluster Theory (CC)— are shortly explained. These two concepts are used to calculate the optical and the transport band gap of a set of semiconductors modelled with an electrostatic embedding approach.

scholarly journals Contrasting the optical properties of the different isomers of oligophenylene

2015 ◽  
Vol 17 (27) ◽  
pp. 17854-17863 ◽  
Author(s):  
Pierre Guiglion ◽  
Martijn A. Zwijnenburg
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Coupled Cluster Theory ◽  
Optical Gap ◽  
Td Dft ◽  
Dependent Density

We use a combination of Time-Dependent Density Functional Theory (TD-DFT) and approximate Coupled Cluster Theory (RI-CC2) to compare trends in the optical gap and fluorescence energies of ortho-, meta- and para-oligomers of phenylene.

scholarly journals A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18246-18251
Author(s):  
Selçuk Eşsiz
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Metal Free ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

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