Theoretical Studies of Intermolecular Forces

分子间力的理论研究

• 批准号: 0848589
• 负责人: Krzysztof Szalewicz
• 金额: $ 43.5万
• 依托单位: University of Delaware
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-03-01 至 2012-02-29
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0848589&HistoricalAwards=false
• 关键词: Theoretical; Studies; Intermolecular; Forces

Krzysztof Szalewicz of the University of Delaware is supported by an award from the Theoretical and Computational Chemistry program within the Division of Chemistry to develop methods that increase our understanding of physical, chemical and biochemical phenomena that depend on intermoleclar forces, such as the properties of clusters, gases, liquids, solids and biochemical aggregates. These properties may be predicted theoretically if high accurate potential energy surfaces or force fields are known. A true breakthrough in the ability to calculate these quantities was the developmement of the symmetry-adapted perturbation theory density functional theory SAPT(DFT)method which allowed efficient calculation of much larger systems than was previously possible. Further development of the SAPT(DFT) method, the local SAPT(DFT), is increasing the range of applications even further, permitting accurate force fields to be computed involving monomers containg hundreds of atoms. This researh is having a broad impact in many scientific disciplines through the widespread use of the SAPT software which is freely available to the scientific user community. Thus developments of the SAPT method and software tools play an important role in advancing our understanding of a wide variety of realistic problems including applications to "green chemistry", atmospheric chemistry, and drug design.

特拉华大学的Krzysztof Szalewicz得到了化学划分中的理论和计算化学计划的奖励，以开发我们对依赖于跨跨力的物理，化学和生化现象的理解，例如依赖于跨层的力量的方法，例如群集的特性，气体，液体，固体和生化骨料。如果已知高精确的势能表面或力场，则可以从理论上预测这些特性。 计算这些数量的能力的真正突破是对称化适应的扰动理论密度功能理论SAPT（DFT）方法的发展，该方法允许对比以前可能更大的系统进行有效计算。 SAPT方法（DFT）方法的进一步开发，局部SAPT（DFT）正在进一步增加应用的范围，允许计算涉及单体遏制数百个原子的精确力场。 通过广泛使用SAPT软件，该研究对许多科学学科产生了广泛的影响，SAPT软件可自由使用科学用户社区。因此，SAPT方法和软件工具的发展在促进我们对各种现实问题的理解中起着重要作用，包括应用“绿色化学”，大气化学和药物设计。