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Makarov
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the calculations have been performed at the gradient-corrected DFT level using the Becke-Lee-Yang-Parr three-parameter fit of the exchange and correlation functionals
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the calculations have been performed at the gradient-corrected DFT level using the Becke-Lee-Yang-Parr three-parameter fit of the exchange and correlation functionals
вычисления были проведены на уровне градиентно-корректированного метода теории функционала плотности с использование трёхпараметрического набора обменных и корреляционных функционалов Беке-Ли-Янга-Парра
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