Chemistry

Dr. Xin Gui is an assistant professor in the Department of Chemistry at the University of Pittsburgh. He received his Ph.D. degree from Louisiana State University with Prof. Weiwei Xie and did his postdoc work with Prof. Robert J. Cava at Princeton University. As a solid-state chemistry people, his work is mainly about design and synthesis of novel quantum materials in chemistry ways, such as superconductors, magnetic topological materials, quantum spin liquids, etc. Moreover, connecting these new quantum materials with real-life applications (quantum computers, spintronic devices, heterogeneous catalysis etc.) is another major direction of his research.

Wes is a new assistant professor in the Department of Chemistry at the University of Pittsburgh, and the Transue lab will focus on the use of inorganic synthesis to investigate the role of molecules in the second quantum revolution. Careful metal selection and ligand design will allow a methodical approach to preparation of molecules with desirable optical and magnetic properties, such as the DiVincenzo criteria for quantum bits (“qubits”). Experimental characterization of these molecules will be central to defining the electronic structure, and a major focus of the lab will involve investigations of the ground and excited states using electron paramagnetic resonance (EPR) and magnetic circular dichroism (MCD) spectroscopies. 

The Isayev lab works at the interface of theoretical chemistry, pharmaceutical sciences and computer science. In particular, we are using molecular simulations and artificial intelligence (AI) to solve hard problems in chemistry. We are working towards the acceleration of molecular discovery by the combination of AI, informatics and high-throughput quantum chemistry. We also focus on both generative and predictive ML models for chemical and biological data. Details on specific projects can be found below.

Accelerating computational chemistry with deep learning: We are developing fully transferable deep learning potentials for molecular and materials systems. Such atomistic potentials are highly accurate compared to reference QM calculations at speeds 107faster. Neural network potentials are shown to accurately represent the underlying physical chemistry of molecules through various test cases including chemical reactions, kinetics, thermochemistry, structural optimization, and molecular dynamics simulations.

Materials informatics: Material informatics is a rapidly emerging data- and knowledge-driven approach for the identification of novel materials for a range of applications, including solar energy conversion. As the proliferation of high-throughput methods in chemical sciences is increasing the wealth of data in the field, the gap between accumulated-information and derived knowledge widens. We address the issue of scientific discovery in chemical and biological databases by introducing novel analytical approaches based on large-scale data mining and machine learning.

De Novo molecular design: The de novo molecular design problem involves generating novel molecular structures or focused molecular libraries with desirable properties. It solves a so-called inverse design problem. We develop artificial intelligence method that enables the design of chemical libraries with the desired physicochemical and biological properties or both.

Understanding binding and structural properties of nanostructures that have important implications for increasing storage capacity in molecular electronics, minimizing high temperature destabilizing effects in energy systems, and maintaining bioactivity of bound molecules in biosensors are topics of interest in the group.  DNA origami nano technology, scanning microscopy (SEM and AFM), and electrochemistry are applicable techniques.

Our research involves the design and synthesis of novel hybrid inorganic-organic-biomolecule materials and studying, understanding, and precisely controlling their structures and properties. This research encompasses organic and inorganic synthesis, coordination chemistry, solid-state chemistry, biomolecule assembly, and nanoparticle synthesis and assembly.  We are particular motivated by applications related to the porosity of metal-organic framework materials (e.g. gas storage and separations) and the unique collective plasmonic properties of peptide-nanoparticle assemblies.

Our research focuses on fundamental science and engineering questions motivated by the creation of materials on the nanometer scale (1 nm=10-9 m). Our research themes include the synthesis, characterization, and applications of nanoparticles (typically 1-100 nm in size). We are developing chemical methods for synthesizing well defined nanoparticles, including atomically precise nanoclusters, shape- and size-controlled nanocrystals, hybrid nano-architectures, and inorganic/polymer nanocomposites. In-depth characterizations of the physical and chemical properties of nanoparticles and self-assembled nanomaterials are carried out with microscopy and spectroscopy techniques, such as electron microscopy, atomic force microscopy, X-ray crystallography, steady-state and ultrafast spectroscopies, etc. We also develop applications of nanoparticles in areas of catalysis, optics, chemo- and bio-sensing, and photovoltaics, etc.

Raúl Hernández Sánchez's research group is interested in combining supramolecular, inorganic, and materials chemistry to synthesize functional systems that bridge the gap between nanoscale materials and molecular chemistry. Their research is focused on developing new synthetic methodologies to access well-defined nanometer-sized clusters where they can investigate surface structure-function relationships relevant in catalytic and magnetic materials. Other efforts in the Hernández Sánchez (HS) group are aimed at designing and synthesizing structural analogues of carbon nanotubes where exquisite control of the resulting framework allows for properties manipulation.

Students in the HS group will engage in synthetic chemistry and develop familiarity with a range of spectroscopic, electrochemical, crystallographic and magnetic techniques. While rooted in synthetic chemistry, research in the HS group will interface with materials, organic, theory, and physical chemistry.