Identity of Green Plant Reaction Centers from Quantum Chemical Determination of Redox Potentials of Special Pairs

2001 ◽  
Vol 105 (7) ◽  
pp. 1442-1451 ◽  
Author(s):  
Sambhu N. Datta ◽  
Priya V. Parandekar ◽  
Rohini C. Lochan
Keyword(s):  
Quantum Chemical ◽  
Green Plant ◽  
Reaction Centers ◽  
Redox Potentials ◽  
Chemical Determination

Quantum Chemical Determination of Novel C82 Monometallofullerenes Involving a Heterogeneous Group

2014 ◽  
Vol 53 (24) ◽  
pp. 12911-12917 ◽  
Author(s):  
Hong Zheng ◽  
Xiang Zhao ◽  
Ling He ◽  
Wei-Wei Wang ◽  
Shigeru Nagase
Keyword(s):  
Quantum Chemical ◽  
Heterogeneous Group ◽  
Chemical Determination

Experimental and quantum-chemical determination of the2H quadrupole coupling tensor in deuterated benzenes

2007 ◽  
Vol 9 (4) ◽  
pp. 481-490 ◽  
Author(s):  
Anu M. Kantola ◽  
Susanna Ahola ◽  
Juha Vaara ◽  
Jani Saunavaara ◽  
Jukka Jokisaari
Keyword(s):  
Quantum Chemical ◽  
Coupling Tensor ◽  
Quadrupole Coupling ◽  
Chemical Determination

Quantum Chemical Determination of the Al-Substituted Site in Tobermorite

1994 ◽  
Vol 77 (11) ◽  
pp. 3023-3026 ◽  
Author(s):  
Seiichi Kashihara ◽  
Shozo Yamanaka ◽  
Takayuki Inoue ◽  
Takahiro Komatsu ◽  
Hideo Toyoshima
Keyword(s):  
Quantum Chemical ◽  
Chemical Determination

Mass spectrometric and quantum chemical determination of proton water clustering equilibria

2007 ◽  
Vol 71 (10) ◽  
pp. 2436-2447 ◽  
Author(s):  
Alexander Likholyot ◽  
Kono H. Lemke ◽  
Jamey K. Hovey ◽  
Terry M. Seward
Keyword(s):  
Quantum Chemical ◽  
Mass Spectrometric ◽  
Chemical Determination

Dissociative electron transfer in polychlorinated aromatics. Reduction potentials from convolution analysis and quantum chemical calculations

2016 ◽  
Vol 18 (32) ◽  
pp. 22573-22582 ◽  
Author(s):  
Piotr P. Romańczyk ◽  
Grzegorz Rotko ◽  
Stefan S. Kurek
Keyword(s):  
Electron Transfer ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Redox Potentials ◽  
Dissociative Electron Transfer ◽  
Reduction Potentials ◽  
Polychlorinated Benzenes

The combination of convolution analysis and quantum-chemical calculations at DFT and CCSD(T)-F12 levels allows the determination of standard redox potentials and the mechanism type of dissociative ET in environmentally relevant polychlorinated benzenes.

A quantum chemical determination of diabatic states

1993 ◽  
Vol 99 (5) ◽  
pp. 3799-3803 ◽  
Author(s):  
Klaus Ruedenberg ◽  
Gregory J. Atchity
Keyword(s):  
Quantum Chemical ◽  
Diabatic States ◽  
Chemical Determination
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