在石溪，正在进行各种化学现象的理论研究。电子结构理论的研究程序与形式主义和计算技术的发展有关。应用包括确定化学吸附到金属表面上的分子的几何结构，光谱位移和反应途径，计算高激发里德堡态的分子结构，评估多光子激发的概率振幅以及计算Born校正，Born耦合和小分子的轨道应力。在统计力学领域，分析和数值模拟相结合，从液体和离子溶液的组成分子的性质及其相互作用获得了液体和离子溶液的性质。这项工作大部分集中在对对相关函数，传输特性和介电相图，溶剂效应和电子转移反应速率的计算上。当前的其他工作包括光子-分子相互作用理
The Department of Chemistry, within the College of Arts and Sciences, offers courses of study leading to the degrees of Master of Arts in Teaching Chemistry, Master of Science, and Doctor of Philosophy. Students in the M.A.T. program must register through the School of Professional Development. A student in the Ph.D. program may choose dissertation research in any one of the diverse areas of chemistry represented by the interests of the program faculty, or may choose an interdisciplinary topic under the guidance of a faculty member in another program. Coordinated activities exist with several programs, and include optional concentrations in chemical physics and chemical biology. <br><br>Theoretical investigations of a wide variety of chemical phenomena are underway at Stony Brook. Research programs in electronic structure theory are concerned with the development of formalism and computational techniques. Applications include determination of the geometry, spectral shifts, and reaction pathways of molecules chemisorbed onto metal surfaces, calculation of the structure of molecules in highly excited Rydberg states, and evaluation of probability amplitudes for multiphoton excitation and calculation of Born corrections, Born couplings, and orbital stresses in small molecules. In the field of statistical mechanics, analysis and numerical simulation are combined to obtain properties of liquids and ionic solutions from the properties of their constituent molecules and their interactions. Much of this work is focused on the calculation of pair correlation functions, transport properties and dielectric phase diagrams, solvent effects, and rates of electron transfer reactions. Other current work includes theory of photon-molecule interactions, quantum ensembles, Jahn-Teller dynamics, and lifetimes of quasistationary molecular states. In addition, students often do theoretical work closely related to active experimental programs under the joint guidance of a theorist and an experimentalist.