Laura Gagliardi

University of Minnesota

0000-0001-5227-1396

Projects

Computational Chemical Dynamics of Complex Systems

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

The objective of this project is to develop and apply innovative high-performance computing techniques and simulation methods in order to address computationally challenging problems in chemical…

Catalysis from Metalated Zr6- and Hf6-Based Metal-Organic Frameworks

Lead Institution

University of Minnesota

Principal Investigator

Laura Gagliardi

Project type

Large-Scale EMSL Research

We would like to use the Cascade supercomputer to compute the structures, spectroscopic properties, and reactive capabilities of Zr6 based Metal-Organic Frameworks (MOFs) functionalized with metal…

Computational Modeling Of Molecular-Based Materials For Sustainable Energy

Lead Institution

University of Minnesota

Principal Investigator

Laura Gagliardi

The goal of this research project is to model the structures and properties of catalysts formed by metal oxide clusters deposited at the nodes of metal organic frameworks. These materials are used…