Ligand Bond Energies in cis- and trans-[L-Pd(PH3)2Cl]+ Complexes from Coupled Cluster Theory (CCSD(T)) and Density Functional Theory

2012 ◽  
Vol 51 (24) ◽  
pp. 13195-13203 ◽  
Author(s):  
Mingyang Chen ◽  
Raluca Craciun ◽  
Norris Hoffman ◽  
David A. Dixon
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Coupled Cluster ◽  
Bond Energies ◽  
Functional Theory ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Cis And Trans ◽  
In Cis ◽  
Ligand Bond

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.

Unravelling the S → O Linkage Photoisomerization Mechanisms in cis- and trans-[Ru(bpy)2(DMSO)2]2+ Using Density Functional Theory

2014 ◽  
Vol 53 (13) ◽  
pp. 6752-6760 ◽  
Author(s):  
Adrien J. Göttle ◽  
Fabienne Alary ◽  
Isabelle M. Dixon ◽  
Jean-Louis Heully ◽  
Martial Boggio-Pasqua
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Cis And Trans ◽  
In Cis

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.

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