ONIOM-XS: An extension of the ONIOM method for molecular simulation in condensed phase

• المؤلفون الرئيسيون: Teerakiat Kerdcharoen, Keiji Morokuma
• مؤلفون آخرون: Mahidol University
• التنسيق: مقال
• منشور في: 2018
• الموضوعات: Chemistry; Physics and Astronomy
• الوصول للمادة أونلاين: https://repository.li.mahidol.ac.th/handle/123456789/20132

A new technique based on ONIOM method was implemented for simulation of liquids and solutions, in which exchange of solvents (XS) between subsystems (i.e. between QM and MM parts) is allowed. In this method, a switching layer sandwiched between 'high-level' and 'low-level' subsys...