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Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline Peroxosolvates |
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| Authors: | Alexander G Medvedev Andrei V Churakov Mger A Navasardyan Petr V Prikhodchenko Ovadia Lev Mikhail V Vener |
| Institution: | 1.Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskiy Prospekt 31, 119991 Moscow, Russia; (A.G.M.); (A.V.C.); (M.A.N.); (P.V.P.);2.The Casali Center of Applied Chemistry, The Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 9190401, Israel; |
| Abstract: | |
| Keywords: | peroxosolvates macrocyclic ether amino acid periodic DFT computations bifurcated H-bonds multicomponent crystals B3LYP vs PBE-D3 |