Theoretical Studies of Intermolecular Forces

特拉华大学的Krzysztof Szalewicz获得了化学系理论与计算化学项目的奖励，他开发的方法增加了我们对依赖于分子间力的物理、化学和生化现象的理解，如簇、气体、液体、固体和生化聚集体的性质。如果知道高精度的势能面或力场，理论上就可以预测这些性质。在计算这些量的能力方面，一个真正的突破是对称适应摄动理论密度泛函理论SAPT（DFT）方法的发展，该方法可以有效地计算比以前可能的更大的系统。SAPT（DFT）方法的进一步发展，局部SAPT(DFT)，正在进一步增加应用范围，允许计算包含数百个原子的单体的精确力场。这项研究通过SAPT软件的广泛使用，在许多科学学科中产生了广泛的影响，SAPT软件免费提供给科学用户社区。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方面发挥了重要作用，包括“绿色化学”、大气化学和药物设计的应用。

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.