Hua-jin Zhai

Computational Chemistry Modeling of Main-Group and Transition-Metal Cluster Systems

Lead Institution

Brown University

Principal Investigator

Lai-Sheng Wang

Project type

Exploratory Research

Main-group and transition-metal clusters are of great significance in the field of catalysis and nano-materials. In this user proposal, we will use ab initio and relativistic density functional…

Early Transition Metal Oxides as Catalysts: Crossing Scales from Clusters to Single Crystals to Functioning Materials

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Charles Peden

Project type

Large-Scale EMSL Research

Current commercial heterogeneous catalysts are structurally and chemically complex and measurements on them can seldom be interpreted with atomic-level precision. This is especially so for supported…

Probing the Electronic Structure of Metal Clusters

Lead Institution

Brown University

Principal Investigator

Lai-Sheng Wang

Project type

Exploratory Research

Photoelectron spectroscopy is used to probe the electronic structure of size-selected atomic clusters produced using laser vaporization. In this proposal, we will focus on our studies on small boron…

Transition Metal Oxide Clusters - Electronic Structure and Chemical Bonding Using Photoelectron Spectroscopy (Wang's BES/Chemical Physics-Catalysis WBS0505 of Peden's BES-Chemical Transformations at Complex Interfaces, PNNL Scope #47319)

Lead Institution

Brown University

Principal Investigator

Lai-Sheng Wang

Project type

Exploratory Research

This research is aimed at obtaining a microscopic understanding of defect structures on oxide surfaces and catalytic reaction mechanisms using cluster models. Gas phase clusters provide molecular…

From Gas Phase Clusters to Nanomaterials

Lead Institution

Brown University

Principal Investigator

Lai-Sheng Wang

Project type

Large-Scale EMSL Research

This proposal is a continuation of research under EMSL User Proposal #3226a. Gas phase clusters remain to be an attractive and exciting field of study for several reasons. First of all, clusters…

Oxide Clusters - Electronic Structure and Chemical Bonding Using Photoelectron Spectroscopy

Lead Institution

Brown University

Principal Investigator

Lai-Sheng Wang

Project type

Large-Scale EMSL Research

The proposed work is associated with a DOE BES project (catalysis center program), under EMSL User Proposal #17812. The oxide clusters studies are aimed at obtaining a microscopic understanding of…

Investigation of Aromatic and Other Novel Gas Phase Atomic Clusters and Molecules

Lead Institution

Utah State University

Principal Investigator

Alexander Boldyrev

Project type

Exploratory Research

In this user proposal, we combine experimental studies and theoretical calculations to probe the electronic structures of an array of novel gas phase clusters. Our primary interests are metal…

EMSL Science Overview

Hua-jin Zhai

Projects

Computational Chemistry Modeling of Main-Group and Transition-Metal Cluster Systems

Early Transition Metal Oxides as Catalysts: Crossing Scales from Clusters to Single Crystals to Functioning Materials

Probing the Electronic Structure of Metal Clusters

Transition Metal Oxide Clusters - Electronic Structure and Chemical Bonding Using Photoelectron Spectroscopy (Wang's BES/Chemical Physics-Catalysis WBS0505 of Peden's BES-Chemical Transformations at Complex Interfaces, PNNL Scope #47319)

From Gas Phase Clusters to Nanomaterials

Oxide Clusters - Electronic Structure and Chemical Bonding Using Photoelectron Spectroscopy

Investigation of Aromatic and Other Novel Gas Phase Atomic Clusters and Molecules