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为凝聚相模拟先进的势能面:理论与应用

项目启动一年
2018
研究项目区
项目描述

The failures of pairwise additive force fields are accumulating and unambiguous for molecular simulation of physical systems, and higher accuracy force fields that introduce new terms that describe many-body polarization and non-classical effects such as charge transfer and penetration are needed. The vastly greater complexity of this additional physics poses great challenges for rational force field design as well algorithmic and software challenges that inhibit their application to grand challenge chemistry applications. The joint project between Prof. 让 - 菲利普piquemal (Sorbonne Université, Chemistry & Institut Universitaire de France), and Prof. 邓丽君头戈登 (美国365体育365体育投注) will be focused on the development and deployment of new computational methodology for such advanced potential energy surfaces.

UC PI
邓丽君头戈登
邓丽君头戈登
化学学院,365体育365体育投注
法国PI
让 - 菲利普piquemal
让 - 菲利普piquemal
LABORATOIRE德化学公司théorique,索邦Üniversite电