Richard Hennig Research Group
We are interested in using computational methods for materials discovery and design (materials genome initiative context) and computational prediction and characterization of nano-structured and 2D materials.
Alberto Perez Research Group
We work on integrative structural biology to combine experimental data with simulation techniques (Molecular Dynamics) to understand the behavior of proteins and nucleic acids: structure, function, their interactions and mechanisms of action.
Adrian E. Roitberg Research Group
Our main research interest is in accurate calculations of biologically relevant molecular systems and processes using proven methods from Quantum Mechanics, Statistical Mechanics and Molecular Dynamics. We are also interested in advanced visualization.
Mingjie Liu Research Group
Our current interests are direct towards several domains, including achieving carbon neutrality, enhancing fuel production, harnessing solar energy, advancing water treatment techniques, and developing cutting-edge energy storage solutions.
Ramon A. Miranda Quintana Research Group
We work on the development of new wavefunction forms suitable to study strongly correlated systems. We are developing, implementing, and testing new methods suitable to study the electronic structure of novel compounds. This will allow us to rationally design new catalysts, materials, and molecular devices with desired features.
Xiaoguang Zhang Research Group
Our main research interests include (a) theory, modelling and computation of transport phenomena in magnetic tunnel junctions, molecular junctions, and other nanoscale systems; (b) semi-conductor electron mobility and capture cross-section calculations; (c) image informatics in the context of scanning tunneling potentiometry.
Chunjing Jia Research Group
We are interested in utilizing a broad range of computational methods including many-body calculations, such as exact diagonalization and tensor-network based algorithms, ab initio density functional theory calculations, and machine learning methods, to understanding the underlying physics of quantum materials.
Jiabin Yu Research Group
We are interested in topological quantum materials, strongly correlated systems, moiré superlattices, topological quantum field theory, superconductivity, density functional theory, machine learning, and quantum algorithms.
Rodney J. Bartlett Research Group
We are concerned with developing predictive quantum theoretical methods to obtain information about molecules that is not accessible to experiment. This enables us to design new rocket fuels, materials with specified properties, and to understand chemical reactions.
Erik Deumens Research Group
My research interest is focused on the dynamics, time dependent behavior, of atomic and molecular systems. Eventually this will allow engineers to analyze and predict the complex reactions occurring in burning fuels and living cells with the same accuracy that is available now to send spacecraft to the outer planets.
David A. Micha Research Group
My research deals with the modelling of molecular interactions using computers. It relates to motions of molecules and how they change when they interact among themselves and with light. This research is related to energy transfer, combustion, creation of new materials, preparation of chemical compounds and control of their rates of production.
Samuel B. Trickey Research Group
I work on the physics needed to design new materials and modify existing ones. Most recently I’ve worked on atomic-level phenomena that govern how cracks proceed through ceramics. Theory implemented in advanced computer programs enables us to understand what atoms do to give a specific kind of material property, like brittleness or strength, and insights into how to change that behavior.
Ajith Perera Research Group
We focus on coupled-cluster and many-body methods and their efficient computational implementation for prediction and interpretation of molecular structure and properties. Code development includes ACES-II and ACES-III.
Simon Phillpot Research Group
We are interested in including multi-scale simulation.
Thanh Lam Nguyen Research Group
We are interested in investigating reaction mechanisms, kinetics, dynamics, and thermochemistry of importantly elementary reactions occurring in various environments such as combustion, atmosphere, and interstellar mediums using master-equation, molecular dynamics, and high-accuracy potential energy surface calculations.