Research Initiation Award: Computational Study of Molecular Interactions and Catalysis

中央州立大学的研究启动奖-分子相互作用和催化的计算研究-建议通过基于波函数和密度泛函理论计算的计算方法，研究质子化的1，2-和1，3-丙二醇和1，3-和1，4-丁二醇，以及质子化的氨基酸与水分子的顺序加成的水化热力学。特别是，将确定质子化的二元醇和氨基酸的结合热、熵和自由能，以及气相中含有一个、两个和三个水分子的结构。此外，该项目还将使用中等大小的基组和键函数，通过CCSD(T)计算研究He-CH4和Ne-CH4色散束缚体系的势能面。采用量子力学和分子力学相结合的蒙特卡罗统计力学计算机模拟方法，对氨基丙酸溶液脱羧反应中丙酮催化反应的起源进行了研究，旨在深入了解实验观察和溶剂对化学活性的影响，验证理论方法，在中央州立大学建立本科计算化学研究项目，吸引少数族裔学生进入STEM领域，提高学生的研究经验，改进和整合CSU的研究和教学，建立合作关系，并产生高质量的出版物。研究活动将有助于吸引和留住STEM领域的学生，并为他们进入研究生院或专业学校以及未来的科学职业生涯做好准备。

Central State University's Research Initiation Award entitled - Computational Study of Molecular Interactions and Catalysis - proposes to investigate the hydration thermodynamics of protonated 1,2- and 1,3-propanediols and 1,3- and 1,4-butanediols, as well as protonated amino acids with sequential addition of water molecules by computational methodologies based on both wave function and density functional theory calculations. In particular, the binding enthalpies, entropies, and free energies, as well as the structures of protonated diols and amino acids with one, two, and three water molecules in the gas phase will be determined. Additionally, the project will investigate the potential energy surfaces of dispersion bound systems of He-CH4 and Ne- CH4 with CCSD(T) calculations using medium-sized basis sets and bond functions. Combined quantum mechanics and molecular mechanics Monte Carlo statistical mechanics computer simulations will be performed to investigate the origin of acetone catalysis of the decarboxylation reaction of aminomalonate in solution.This research aims to provide an in-depth understanding of experimental observations and solvent effects on chemical activities, validate theoretical methods, establish an undergraduate computational chemistry research program at Central State University, attract underrepresented minority students to STEM fields, enhance students' research experiences, improve and integrate research and teaching at CSU, establish collaborations, and generate high quality publications. The research activities will help attract and retain students in STEM areas and prepare them for admittance into graduate or professional schools, as well as for future scientific careers.