scholarly journals A quantum chemical approach for the mechanisms of redox-active metalloenzymes

RSC Advances ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 3495-3508
Author(s):  
Per E. M. Siegbahn
Keyword(s):  
Quantum Chemistry ◽  
Quantum Chemical ◽  
Significant Part ◽  
The Past ◽  
Chemical Approach ◽  
Redox Active ◽  
Quantum Chemical Approach

During the past 20 years, quantum chemistry has grown to be a significant part in the investigation of mechanisms for redox-active enzymes.

A search of a quantitative quantum-chemical approach for radiolytic stability prediction

2020 ◽  
Vol 22 (26) ◽  
pp. 14992-14997
Author(s):  
Anastasiia Smirnova ◽  
Artem Mitrofanov ◽  
Petr Matveev ◽  
Timur Baygildiev ◽  
Vladimir Petrov
Keyword(s):  
Experimental Data ◽  
Quantum Chemistry ◽  
Quantum Chemical ◽  
Quantitative Model ◽  
Stability Prediction ◽  
Chemical Approach ◽  
Radiolytic Stability ◽  
Quantum Chemical Approach

The first semi-quantitative model of the radiolytic stability based on the quantum chemistry simulations was suggested and validated by the experimental data.

Using a quantum-chemical approach for the investigation of corrosion on surfaces of metals and alloys

2011 ◽  
Vol 47 (2) ◽  
pp. 137-149
Author(s):  
V. I. Pokhmurs’kyi ◽  
S. A. Kornii ◽  
V. I. Kopylets’
Keyword(s):  
Quantum Chemical ◽  
Metals And Alloys ◽  
Chemical Approach ◽  
Quantum Chemical Approach
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