Theoretical Studies of Intermolecular Forces

特拉华州大学的Krzysztof Szalewicz获得了理论和计算化学项目的研究奖，该研究扩展了称为对称适应微扰理论（SAPT）的计算方法，以允许研究分子间力，开壳单体和小生物分子。SAPT方法是由PI的小组在先前的NSF奖下开发的，并使用密度泛函理论方法来描述单体的电子状态。SAPT提供了独特的能力来解释依赖于分子间力的四种基本物理机制，导致静电，交换，诱导和分散对相互作用能的贡献，并导致高度准确的势能服务。这项工作正在产生更广泛的影响，因为它有助于提高我们对基本分子间力的理解，并通过将这项研究中开发的软件免费分发给社区。

Krzysztof Szalewicz of the University of Delaware is supprted by an award from the Theoretical and Computational Chemistry program for research which is extending a computational method known as symmetry adapted perturbation theory (SAPT) to allow the study of intermolecular forces, open shell monomers, and small biomolecules. The SAPT method was developed by the PI's group under a prior NSF award, and uses a density functional theory approach to describe the electronic state of the monomers. SAPT provides the unique ability to interpret properties dependent on intermolecular forces in terms of the four fundamental physical mechanisms that lead to the electrostatic, exchange, induction, and dispersion contributions to the interaction energies and results in highly accurate potential energy services. work is having a broader impact by helping to increase our understanding of basic intermolecular forces and through the distribution of the software developed in this research to the community, free of charge.