scholarly journals Excited electron-bubble states in superfluid 4He: A time-dependent density functional approach

2011 ◽  
Vol 134 (4) ◽  
pp. 044507 ◽  
Author(s):  
David Mateo ◽  
Dafei Jin ◽  
Manuel Barranco ◽  
Martí Pi
Keyword(s):  
Density Functional ◽  
Functional Approach ◽  
Excited Electron ◽  
Time Dependent ◽  
Superfluid 4He ◽  
Electron Bubble ◽  
Dependent Density

Excited states of analogue models of M-bacteriochlorophylls (M = Mg, Zn) in the photosynthetic reaction center: a time-dependent density functional theory study

2002 ◽  
Vol 06 (10) ◽  
pp. 617-625 ◽  
Author(s):  
Yoichi Yamaguchi
Keyword(s):  
Electron Transfer ◽  
Excited States ◽  
Density Functional ◽  
Photosynthetic Reaction Center ◽  
Excited Electron ◽  
Time Dependent ◽  
Analogue Model ◽  
Functional Theory ◽  
Special Pair ◽  
Dependent Density

Using time-dependent density functional theory (TDDFT), the excited states of the analogue model Mg -bacteriochlorophyll b - imidazole ( BChl -Im) dimer (P) for a special pair in the photosynthetic reaction center (RC) of Rhodopseudomonas (Rps.) viridis were examined. The calculated low-lying excited states and optimal geometries are in good agreement with experimental data. The order of the lowest unoccupied molecular orbital (LUMO) energies of P, the monomeric "accessory" BChl -Im (B), and bacteriopheophytin b ( H ) indicates the possibility of the light-induced electron transfer from P to H via B. The Im ligand of B destabilizes Goutermann's four-orbitals of BChl by 0.3-0.4 eV. With no energetic difference in the LUMOs between H and BChl , the Im ligands of P and B play an important role in providing a greater energetic gradient to the LUMOs along with the pathway for the excited-electron transfer in RC, resulting in the reduced reverse electron transfer from H to P (via B). Thus it is expected that the asymmetric Mg -Im interactions will directly affect the pathway of the excited-electron transfer. Using the deformed heterodimer (P') formed by the BChl halves with and without Im as the primary donor model, its cation radical P'+ was calculated as to whether the experimental asymmetric spin-density distribution can reproduce. The excited states of the analogue model Zn - BChl -Im dimer for a special pair in RC of the recently discovered Acidiphilium rubrum were also examined for a comparison with P.

Molecular transport through mixed matrix membranes: A time-dependent density functional approach

AIChE Journal ◽  
2017 ◽  
Vol 63 (10) ◽  
pp. 4586-4594 ◽  
Author(s):  
Yu Liu ◽  
Fangyuan Guo ◽  
Jun Hu ◽  
Honglai Liu ◽  
Ying Hu
Keyword(s):  
Density Functional ◽  
Molecular Transport ◽  
Functional Approach ◽  
Time Dependent ◽  
Mixed Matrix Membranes ◽  
Mixed Matrix ◽  
Dependent Density ◽  
Matrix Membranes
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