Effect of DFT Methods and Dispersion Correction Models in ONIOM Methodology on the Activation Energy of Butadiene Polymerization on a Neodymium‐Based Ziegler–Natta Catalyst von Masliy, Alexey N., Akhmetov, Ildar G., Kuznetsov, Andrey M., Davletbaeva, Ilsiya M.

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Theoretical Study of the Halogen Concentration Effect on the 1,3-Butadiene Polymerization Catalyzed by the Neodymium-Based Ziegler–Natta System von Masliy, Alexey N., Akhmetov, Ildar G., Kuznetsov, Andrey M., Davletbaeva, Ilsiya M.

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DFT and ONIOM Simulation of 1,3-Butadiene Polymerization Catalyzed by Neodymium-Based Ziegler-Natta System von Masliy, Alexey N, Akhmetov, Ildar G, Kuznetsov, Andrey M, Davletbaeva, Ilsiya M

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Comparative ONIOM modeling of 1,3‐butadiene polymerization using Nd(III) and Gd(III) Ziegler–Natta catalyst systems von Masliy, Alexey N., Akhmetov, Ildar G., Kuznetsov, Andrey M., Davletbaeva, Ilsiya M.

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