Density Functional Theory Calculations on Rhodamine B and Pinacyanol Chloride. Optimized Ground State, Dipole Moment, Vertical Ionization Potential, Adiabatic Electron Affinity and Lowest Excited Triplet State

2012 ◽  
Vol 89 (1) ◽  
pp. 51-60 ◽  
Author(s):  
Juan C. Delgado ◽  
Ronald G. Selsby
Keyword(s):  
Density Functional Theory ◽  
Dipole Moment ◽  
Electron Affinity ◽  
Ground State ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vertical Ionization Potential ◽  
Functional Theory ◽  
Excited Triplet ◽  
Ground State Dipole Moment

Unusual effects of solvent polarity on capacitance for organic electrolytes in a nanoporous electrode

Nanoscale ◽  
2014 ◽  
Vol 6 (10) ◽  
pp. 5545-5550 ◽  
Author(s):  
De-en Jiang ◽  
Jianzhong Wu
Keyword(s):  
Density Functional Theory ◽  
Dipole Moment ◽  
Density Functional ◽  
Solvent Polarity ◽  
Density Functional Theory Calculations ◽  
Organic Electrolyte ◽  
Functional Theory ◽  
Organic Electrolytes

Classical density functional theory calculations suggest that there is an optimal dipole moment for the solvent in an organic electrolyte supercapacitor.

Structures and stabilities of (OsnN)0,±(n = 7 − 11) clusters

2015 ◽  
Vol 29 (23) ◽  
pp. 1550163
Author(s):  
W. L. Guo ◽  
L. L. Zhang ◽  
M. Luo ◽  
X. R. Zhang
Keyword(s):  
Density Functional Theory ◽  
Ionization Potential ◽  
Electron Affinity ◽  
Ground State ◽  
Density Functional ◽  
Magic Number ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Ground State Structures

Structures and stabilities of [Formula: see text] clusters have been systematically studied via using density functional theory (DFT) with generalized gradient approximation (GGA). The calculations show that the stable configurations of [Formula: see text] are such structures with one N atom bonded to the external of the basic constructions consisting of Os atoms. Meanwhile, [Formula: see text] clusters [Formula: see text] represent “magic number” effect, and 8 is the magic number. Additionally, the ground-state structures of [Formula: see text] clusters have the best stability, while that of [Formula: see text] cluster possesses the worst stability. The result of the study on the ionization potential (IP) and the electron affinity (EA) shows that there are not topological differences among the configurations of [Formula: see text][Formula: see text] clusters.

Density Functional Theory on NV Center in 4H SiC

2017 ◽  
Vol 897 ◽  
pp. 269-274 ◽  
Author(s):  
András Csóré ◽  
Ádám Gali
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vacancy Defect ◽  
The Other ◽  
Nitrogen Vacancy ◽  
Functional Theory ◽  
Triplet Ground State ◽  
Nv Center

Paramagnetic defects in solids have become attractive systems for quantum computing as well as magnetometry in recent years. One of the leading contenders is the negatively charged nitrogen-vacancy defect (NV center) in diamond proposed to be highly promising with respect the afore-mentioned applications. In our study we investigate the NCVSi defect in 3C, 4H and 6H SiC as alternative choices with superior properties. Electronic structure of NV center in SiC exhibits S = 1 triplet ground state with the possibility of optical spin polarization. On the other hand, our results obtained by density functional theory calculations may contribute to unambiguously identify the possible defect configurations.

STRUCTURAL AND ELECTRONIC PROPERTIES OF DIPROPYL SULFIDE: A THEORETICAL INVESTIGATION

2006 ◽  
Vol 17 (08) ◽  
pp. 1179-1190 ◽  
Author(s):  
EMİNE DENİZ ÇALIŞIR ◽  
ŞAKİR ERKOÇ
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Gas Phase ◽  
Ground State ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Modes ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Semi Empirical

The structural, vibrational, electronic and QSAR properties of the dipropyl sulfide (DPS) molecule in gas phase have been investigated theoretically by performing semi-empirical molecular orbital (AM1 and PM3), ab initio (RHF) and density functional theory calculations. The geometry of the molecule has been optimized, infrared spectrum (vibrational modes and intensities) and the electronic properties of the molecule have been calculated in its ground state. It has been found that DPS molecule kinetically may not be stable however it is thermodynamically stable.

Solvent effect on electron and proton transfer in the excited state of a hydrogen bonded phenol–imidazole complex

RSC Advances ◽  
2014 ◽  
Vol 4 (73) ◽  
pp. 38551-38557 ◽  
Author(s):  
Baotao Kang ◽  
Hu Shi ◽  
Shihai Yan ◽  
Jin Yong Lee
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Photosystem Ii ◽  
Ground State ◽  
Active Site ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Model System ◽  
Functional Theory ◽  
First Excited State

Density functional theory calculations have been carried out for the ground state (S0) and the first excited state (S1) of the H-bonded phenol and imidazole complex as a model system for the active site of photosystem II.

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