Approximate Method for Optimization of the Geometric Structure of Polyatomic Systems |
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Authors: | O. Yu. Nikitin M. V. Shablygin |
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Affiliation: | (1) Moscow State Textile University, Russia |
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Abstract: | A compact method of calculation for solving a fundamental problem in structural chemistry — the problem of optimizing the geometric structure of molecular systems — is proposed. Solution of this problem will allow predicting a number of properties of polymer systems based on the existence of a structure—property correlation. It should be noted that the proposed method allows performing all calculations in analytical form. |
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