Development of computational methods with applications to studying equilibrium properties of clusters

加州尔湾大学的弗拉基米尔曼德尔施塔姆是由理论和计算化学计划的研究应用变分高斯波包（VGW）方法，以Lennard-Jones集群，水集群和富勒烯，以评估集群中量子效应的重要性。 平衡数据，如平衡结构和热力学性质将计算的集群。 Mandelshtam的滤波器对角化方法在多维核磁共振信号处理中具有很大的实用性，该项目产生的谱分析代码将免费分发给全世界的核磁共振研究人员。 它有望减少NMR实验次数，并可能使某些多维NMR实验新的可行性。 PI以前提供的软件被数千名研究人员使用。 这种技术的扩展应该对任何多维光谱信号的准确快速处理和过滤产生很大的影响。

Vladimir Mandelshtam of the University of California Irvine is supported by the Theoretical and Computational Chemistry program for research to apply the variational Gaussian wavepacket (VGW) method to Lennard-Jones clusters, water clusters and fullerenes in order to assess the importance of quantum effects in clusters. Equilibrium data such as the equilibrium structures and thermodynamic properties will be calculated for the clusters. The research includes a second component in which Mandelstam will collaborate with an experimentalist to develop and extend his Filter Diagonalization Method (FDM) for 3-, 4- and 5-D NMR experiments.Mandelshtam's filter diagonalization approach has great utility in multi-dimensional NMR signal processing, and the spectral analysis code resulting from this project will be distributed free to NMR researchers worldwide. It is expected to reduce NMR experimental times and possibly make certain multidimensional NMR experiments newly feasible. Software previously supplied by the PI is used by thousands of researchers. The extension of this technique should have a large impact on the accurate rapid processing and filtering of any multidimensional spectroscopic signals.