Physical & Theoretical

Physical chemistry encompasses diverse research endeavors, such as the investigation of photocatalytic and electrocatalytic processes for energy storage applications, utilizing metal-free catalysis on conductive carbon-based platforms. Another facet involves exploring extreme conditions, up to multimegabar pressures, to uncover the chemistry and physics of materials, leading to discoveries like room-temperature superconductivity and novel high-pressure compounds. Additionally, researchers delve into the nanoscale, employing scanning probe-based nanotechnology to design nanostructures and studying transport phenomena, material structures, and biophysics with applications ranging from nanofluidic systems to cancer biophysics.

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  • Behavior of molecules and materials in extreme conditions, particularly high pressures.
  • Creation of new materials, including energy materials, using extreme conditions techniques.
  • Creation of materials with ‘extreme properties’ such as:
    • very high-temperature superconductors, novel high-temperature quantum materials, highly energetic materials, and superhard materials.
    • Development of new high-pressure methods, including those based on diamond anvil cells.
    • Synchrotron x-ray and infrared techniques applied to materials in extreme conditions.
    • Planetary materials, especially those comprising planetary interiors.
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Goals: Probing chemistry of surface-supported nanostructure at the angstrom-scale; Determining the mechanism of chemical bond formation under various local environments; Investigating the interface of 2D materials and heterostructures at the atomic scale.

Methods: Scanning probe-based nanoimaging and nanospectroscopy

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  •  Modeling of coarsed materials
  • Modeling of nanomedicines
  • Modeling of nanofluidics
  • Modeling of energy-related systems
  • First principle methods
  • Molecular dynamics simulations
  • Mean-field and analytical methods
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George Papadantonakis focuses on cancer biophysics. Using ab initio quantum mechanical calculations, we investigate the energetics of DNA damage induced by ultraviolet radiation and methylation. Nucleotide ionization energies provide a quantitative measurement of the electron-donating properties of DNA. Attack of DNA by methylation agents plays a ubiquitous role in mechanisms of chemical carcinogenesis and cancer chemotherapy.

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  • Fundamental investigations of chemical reactions on transition metal surfaces of relevance to heterogeneous catalysis
  • Studies of surface chemical reactions used in thin film growth by chemical vapor deposition
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Combining theory, computation, and experiment to address a range of topics in molecular and cellular biophysics, including:

  • Thermodynamic and dynamic properties of phase-separated biomolecular condensates;
  • Membrane association and binding kinetics of intrinsically disordered proteins;
  • Structures and pathways of the self-assemblies of amyloid and other amyloidogenic proteins
  • Functional mechanisms of glutamate-receptor ion channels
  • Structural biology of the Mycobacterium tuberculosis divisome