Лаборатория Квантовой Химии и Молекулярного Моделирования

Laboratory of Quantum Chemistry & Molecular Modeling

Alexey V. Odinokov, Nikita O. Dubinets and Alexander A. Bagaturyants, pyEFP: Automatic Decomposition of the Complex Molecular Systems into Rigid Polarizable Fragments, Journal of Computational Chemistry 2018, 39(13), 807-814

pyEFP: Automatic decomposition of the complex molecular systems into rigid polarizable fragments by Alexey V. Odinokov, Nikita O. Dubinets, Alexander A. Bagaturyants.   We present an open source tool able to describe intermolecular electrostatic interactions within the framework of the effective fragment potential (EFP) method. Complex molecular structure is subdivided into compact rigid fragments and Читать больше проAlexey V. Odinokov, Nikita O. Dubinets and Alexander A. Bagaturyants, pyEFP: Automatic Decomposition of the Complex Molecular Systems into Rigid Polarizable Fragments, Journal of Computational Chemistry 2018, 39(13), 807-814[…]

N.O.Dubinets, L.V.Slipchenko, Effective Fragment Potential method for H-bonding: how to obtain parameters for non-rigid fragments, J. Phys. Chem. A 2017, 121, 5301−5312.

Effective Fragment Potential Method for H-Bonding: How To Obtain Parameters for Nonrigid Fragments by Nikita Dubinets and Lyudmila V. Slipchenko.   Accuracy of the effective fragment potential (EFP) method was explored for describing intermolecular interaction energies in three dimers with strong H-bonded interactions, formic acid, formamide, and formamidine dimers, which are a part of HBC6 database of Читать больше проN.O.Dubinets, L.V.Slipchenko, Effective Fragment Potential method for H-bonding: how to obtain parameters for non-rigid fragments, J. Phys. Chem. A 2017, 121, 5301−5312.[…]