Quantum-mechanical calculations of the Ti and Zr substitution effect on the electronic structure of the nanoporous silicate matrix

2011 ◽  
Vol 6 (3-4) ◽  
pp. 166-170 ◽  
Author(s):  
A. N. Chibisov
2021 ◽  
Vol 12 (11) ◽  
pp. 3966-3976
Author(s):  
Kaja Schubert ◽  
Meiyuan Guo ◽  
Kaan Atak ◽  
Simon Dörner ◽  
Christine Bülow ◽  
...  

Near-edge X-ray absorption mass spectrometry (NEXAMS) and restricted active space (RAS) quantum mechanical calculations at the metal L-edge reveal the electronic structure and orbital-specific deexcitation pathways of gas-phase metalloporphyrins.


2019 ◽  
Vol 0 (1) ◽  
pp. 35-43
Author(s):  
Anastas A. Romansky ◽  
Lyubov I. Karbivska ◽  
Volodymyr L. Karbivskyy ◽  
Olena Ya. Kuznetsova ◽  
Viktor V. Stonis ◽  
...  

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